LAMMPS data file for phen3_cff97
23 atoms
23 bonds
39 angles
54 dihedrals
19 impropers
7 atom types
9 bond types
16 angle types
19 dihedral types
12 improper types
-40.0 40.0 xlo xhi
-40.0 40.0 ylo yhi
-40.0 40.0 zlo zhi
Masses
1 14.006700
2 1.007970
3 12.011150
4 1.007970
5 12.011150
6 15.999400
7 12.011150
Nonbond Coeffs
1 0.1500000000 3.7000000000
2 0.0130000000 1.0980000000
3 0.0540000000 4.0100000000
4 0.0200000000 2.9950000000
5 0.1200000000 3.9080000000
6 0.1670000000 3.5960000000
7 0.0640000000 4.0100000000
Bond Coeffs
1 1.5228000000 280.2455000000 -560.6163000000 647.3913000000
2 1.0119000000 387.5347000000 -863.4221000000 1251.1138000000
3 1.1010000000 341.0000000000 -691.8900000000 844.6000000000
4 1.5483000000 253.0800000000 -449.0300000000 457.3200000000
5 1.5330000000 299.6700000000 -501.7700000000 679.8100000000
6 1.2339000000 711.3500000000 -1543.9000000000 1858.6000000000
7 1.5100000000 360.2471000000 -562.7939000000 435.6415000000
8 1.4425000000 346.6458000000 -555.6093000000 1308.3327000000
9 1.1009000000 382.3934000000 -811.2427000000 918.7514000000
Angle Coeffs
1 110.2453000000 44.4193000000 -8.7969000000 -9.3360000000
2 105.9133000000 39.6742000000 -6.1352000000 -8.2836000000
3 105.1270000000 57.5976000000 -8.4434000000 -11.9928000000
4 99.1498000000 60.9201000000 -5.2972000000 -12.4391000000
5 110.0667000000 60.9031000000 -12.0989000000 -12.9545000000
6 109.6700000000 37.9190000000 -7.3877000000 -8.0694000000
7 110.7700000000 41.4530000000 -10.6040000000 5.1290000000
8 104.4900000000 31.3750000000 -4.4023000000 -6.5271000000
9 115.0600000000 59.0960000000 -15.1430000000 -12.9820000000
10 130.0100000000 111.2900000000 -52.3390000000 -28.1070000000
11 110.8768000000 37.5714000000 -7.7536000000 -7.9798000000
12 107.6600000000 39.6410000000 -12.9210000000 -2.4318000000
13 109.6456000000 43.6537000000 -8.3523000000 -9.1347000000
14 124.5798000000 32.3935000000 -12.0870000000 -7.5102000000
15 119.9952000000 33.9975000000 -10.5689000000 -7.5707000000
16 120.8813000000 42.6876000000 -13.9047000000 -9.6743000000
BondBond Coeffs
1 10.5872000000 1.0119000000 1.5228000000
2 3.6512000000 1.0119000000 1.0119000000
3 -1.9805000000 1.5228000000 1.1010000000
4 2.0666000000 1.5228000000 1.5483000000
5 18.2184000000 1.5228000000 1.5330000000
6 -1.1701000000 1.1010000000 1.5483000000
7 3.3872000000 1.5330000000 1.1010000000
8 16.4650000000 1.5330000000 1.5483000000
9 57.8750000000 1.5483000000 1.2339000000
10 166.5900000000 1.2339000000 1.2339000000
11 13.9679000000 1.5330000000 1.5100000000
12 5.3316000000 1.1010000000 1.1010000000
13 11.0485000000 1.1010000000 1.5100000000
14 38.1789000000 1.5100000000 1.4425000000
15 198.3603000000 1.4425000000 1.4425000000
16 20.3068000000 1.1009000000 1.4425000000
BondAngle Coeffs
1 3.6551000000 24.8950000000 1.0119000000 1.5228000000
2 11.1371000000 11.1371000000 1.0119000000 1.0119000000
3 49.3624000000 6.6822000000 1.5228000000 1.1010000000
4 32.1545000000 -15.2857000000 1.5228000000 1.5483000000
5 62.7105000000 14.0627000000 1.5228000000 1.5330000000
6 14.9650000000 11.8650000000 1.1010000000 1.5483000000
7 20.7540000000 11.4210000000 1.5330000000 1.1010000000
8 23.0840000000 19.1590000000 1.5330000000 1.5483000000
9 51.5840000000 62.0560000000 1.5483000000 1.2339000000
10 73.3500000000 73.3500000000 1.2339000000 1.2339000000
11 17.1695000000 31.9032000000 1.5330000000 1.5100000000
12 18.1030000000 18.1030000000 1.1010000000 1.1010000000
13 15.7707000000 32.4917000000 1.1010000000 1.5100000000
14 43.4633000000 17.2672000000 1.5100000000 1.4425000000
15 40.8092000000 40.8092000000 1.4425000000 1.4425000000
16 21.3616000000 26.6420000000 1.1009000000 1.4425000000
Dihedral Coeffs
1 -0.6976000000 0.0000000000 -0.2312000000 0.0000000000 -0.1529000000 0.0000000000
2 -0.4723000000 0.0000000000 1.1850000000 0.0000000000 0.0000000000 0.0000000000
3 -0.8011000000 0.0000000000 -0.5830000000 0.0000000000 -0.2370000000 0.0000000000
4 1.8939000000 0.0000000000 4.0108000000 0.0000000000 -0.5989000000 0.0000000000
5 -2.5999000000 0.0000000000 1.0488000000 0.0000000000 -0.2089000000 0.0000000000
6 1.7311000000 0.0000000000 1.8510000000 0.0000000000 -0.1933000000 0.0000000000
7 0.0000000000 0.0000000000 -0.3993000000 0.0000000000 -0.2496000000 0.0000000000
8 -0.6254000000 0.0000000000 -0.5246000000 0.0000000000 0.0000000000 0.0000000000
9 -0.2432000000 0.0000000000 0.0617000000 0.0000000000 -0.1383000000 0.0000000000
10 0.0048000000 0.0000000000 0.2639000000 0.0000000000 -0.2989000000 0.0000000000
11 -1.2767000000 0.0000000000 0.5949000000 0.0000000000 0.2379000000 0.0000000000
12 0.0972000000 0.0000000000 0.0722000000 0.0000000000 -0.2581000000 0.0000000000
13 0.8857000000 0.0000000000 0.1593000000 0.0000000000 -0.0739000000 0.0000000000
14 -0.0165000000 0.0000000000 0.1889000000 0.0000000000 0.0521000000 0.0000000000
15 0.0000000000 0.0000000000 1.1600000000 0.0000000000 0.0000000000 0.0000000000
16 -0.6573000000 0.0000000000 6.2862000000 0.0000000000 0.7033000000 0.0000000000
17 -0.5503000000 0.0000000000 4.1214000000 0.0000000000 0.1605000000 0.0000000000
18 0.7716000000 0.0000000000 2.9564000000 0.0000000000 0.0884000000 0.0000000000
19 0.0000000000 0.0000000000 1.7067000000 0.0000000000 0.0000000000 0.0000000000
MiddleBondTorsion Coeffs
1 3.5945000000 0.1704000000 -0.5490000000 1.5228000000
2 -2.1998000000 -1.5567000000 -2.9079000000 1.5228000000
3 -0.4883000000 -1.4203000000 1.2770000000 1.5228000000
4 1.0672000000 2.8213000000 0.0000000000 1.5483000000
5 -5.7009000000 0.7758000000 -0.4090000000 1.5483000000
6 0.6798000000 0.9388000000 -1.8478000000 1.5483000000
7 -10.1205000000 -1.8696000000 -0.8502000000 1.5330000000
8 -11.4248000000 -5.9746000000 -1.9658000000 1.5330000000
9 -14.2610000000 -0.5322000000 -0.4864000000 1.5330000000
10 -13.0452000000 -0.1202000000 0.3361000000 1.5330000000
11 -13.6420000000 -0.8843000000 0.2118000000 1.5330000000
12 0.0000000000 0.0000000000 0.0000000000 1.5330000000
13 -2.6540000000 1.4925000000 -1.2892000000 1.5100000000
14 -1.9435000000 1.6988000000 0.9438000000 1.5100000000
15 0.0000000000 13.7765000000 0.0000000000 1.4425000000
16 -20.0563000000 -2.1903000000 -9.6620000000 1.4425000000
17 -14.6580000000 6.8833000000 -2.0831000000 1.4425000000
18 14.6767000000 25.6224000000 -4.8599000000 1.4425000000
19 0.0000000000 9.0205000000 0.0000000000 1.4425000000
EndBondTorsion Coeffs
1 0.3417000000 0.3264000000 -0.9036000000 0.1368000000 0.0000000000 -0.8080000000 1.0119000000 1.1010000000
2 -6.3025000000 -3.4912000000 -1.9884000000 2.6793000000 1.9416000000 -0.8774000000 1.0119000000 1.5483000000
3 0.5128000000 0.0000000000 0.7751000000 0.7363000000 0.5023000000 1.0512000000 1.0119000000 1.5330000000
4 8.4332000000 -0.4738000000 0.0000000000 -12.0908000000 11.0562000000 1.1403000000 1.5228000000 1.2339000000
5 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.1010000000 1.2339000000
6 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.5330000000 1.2339000000
7 0.9311000000 1.2843000000 -0.5084000000 -1.3908000000 0.4489000000 -0.9584000000 1.5228000000 1.1010000000
8 0.0000000000 0.3868000000 0.2973000000 0.9145000000 -0.2338000000 0.0000000000 1.5228000000 1.5100000000
9 0.2130000000 0.3120000000 0.0777000000 0.2130000000 0.3120000000 0.0777000000 1.1010000000 1.1010000000
10 0.3842000000 0.5834000000 0.0061000000 0.6747000000 0.7227000000 0.1682000000 1.1010000000 1.5100000000
11 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.1010000000 1.5483000000
12 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.5483000000 1.5100000000
13 -1.3024000000 0.6863000000 -0.5747000000 0.1849000000 1.0618000000 0.1158000000 1.5330000000 1.4425000000
14 -0.4031000000 0.5037000000 0.0061000000 -0.6898000000 0.2047000000 0.3811000000 1.1010000000 1.4425000000
15 0.0000000000 -0.0094000000 0.0000000000 0.0000000000 -0.9960000000 0.0000000000 1.5100000000 1.1009000000
16 2.1098000000 6.0066000000 0.7238000000 5.9734000000 -3.8527000000 -0.0199000000 1.5100000000 1.4425000000
17 1.3982000000 -0.8386000000 -0.8739000000 6.8022000000 -7.9397000000 -1.0286000000 1.1009000000 1.4425000000
18 -3.8266000000 -4.3053000000 -1.4502000000 -3.8266000000 -4.3053000000 -1.4502000000 1.4425000000 1.4425000000
19 0.0000000000 0.7655000000 0.0000000000 0.0000000000 0.7655000000 0.0000000000 1.1009000000 1.1009000000
AngleTorsion Coeffs
1 0.0000000000 -0.1850000000 -0.7963000000 -2.0220000000 0.0000000000 -0.3991000000 110.2453000000 105.1270000000
2 4.2807000000 2.0536000000 0.5378000000 -8.8956000000 -6.0476000000 -1.5103000000 110.2453000000 99.1498000000
3 -0.3327000000 -0.9383000000 0.8664000000 -4.6090000000 0.0000000000 -0.4358000000 110.2453000000 110.0667000000
4 12.6735000000 -1.1414000000 0.0000000000 7.1237000000 16.3517000000 -2.5080000000 99.1498000000 115.0600000000
5 12.0720000000 0.2388000000 -0.0426000000 -4.2825000000 1.1254000000 -0.1481000000 109.6700000000 115.0600000000
6 13.2220000000 1.3271000000 -0.3941000000 2.9333000000 2.2593000000 -0.5573000000 104.4900000000 115.0600000000
7 -1.5169000000 2.0775000000 -1.8557000000 -1.9184000000 1.5123000000 -1.4032000000 110.0667000000 110.7700000000
8 -0.4362000000 1.8288000000 1.6231000000 -2.6150000000 2.1488000000 0.1803000000 110.0667000000 110.8768000000
9 -0.8085000000 0.5569000000 -0.2466000000 -0.8085000000 0.5569000000 -0.2466000000 110.7700000000 110.7700000000
10 0.6638000000 0.7587000000 -0.4530000000 -0.2147000000 0.4064000000 0.0674000000 110.7700000000 110.8768000000
11 3.9318000000 2.2235000000 0.3670000000 1.6575000000 -0.4577000000 0.3610000000 110.7700000000 104.4900000000
12 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 104.4900000000 110.8768000000
13 1.5500000000 1.3251000000 0.2474000000 0.0803000000 1.2605000000 -0.3836000000 110.8768000000 124.5798000000
14 0.8715000000 0.6066000000 0.3580000000 -2.3028000000 0.7030000000 0.2242000000 109.6456000000 124.5798000000
15 0.0000000000 4.7621000000 0.0000000000 0.0000000000 2.7358000000 0.0000000000 124.5798000000 120.8813000000
16 13.5458000000 4.6734000000 0.4175000000 -6.5414000000 9.8456000000 7.3752000000 124.5798000000 119.9952000000
17 4.1843000000 2.9582000000 -2.1229000000 2.8085000000 6.9644000000 1.3880000000 120.8813000000 119.9952000000
18 5.2837000000 -1.4937000000 0.7463000000 5.2837000000 -1.4937000000 0.7463000000 119.9952000000 119.9952000000
19 0.0000000000 3.0285000000 0.0000000000 0.0000000000 3.0285000000 0.0000000000 120.8813000000 120.8813000000
AngleAngleTorsion Coeffs
1 -13.5271000000 110.2453000000 105.1270000000
2 24.5176000000 110.2453000000 99.1498000000
3 -16.6047000000 110.2453000000 110.0667000000
4 -25.8611000000 99.1498000000 115.0600000000
5 -19.4570000000 109.6700000000 115.0600000000
6 -28.7420000000 104.4900000000 115.0600000000
7 -26.1430000000 110.0667000000 110.7700000000
8 -37.4412000000 110.0667000000 110.8768000000
9 -12.5640000000 110.7700000000 110.7700000000
10 -20.1687000000 110.7700000000 110.8768000000
11 -15.6070000000 110.7700000000 104.4900000000
12 0.0000000000 104.4900000000 110.8768000000
13 -16.2995000000 110.8768000000 124.5798000000
14 -12.3434000000 109.6456000000 124.5798000000
15 -4.6913000000 124.5798000000 120.8813000000
16 -13.1922000000 124.5798000000 119.9952000000
17 -14.0428000000 120.8813000000 119.9952000000
18 -21.8484000000 119.9952000000 119.9952000000
19 -4.8827000000 120.8813000000 120.8813000000
BondBond13 Coeffs
1 0.0000000000 1.0119000000 1.1010000000
2 0.0000000000 1.0119000000 1.5483000000
3 0.0000000000 1.0119000000 1.5330000000
4 0.0000000000 1.5228000000 1.2339000000
5 0.0000000000 1.1010000000 1.2339000000
6 0.0000000000 1.5330000000 1.2339000000
7 0.0000000000 1.5228000000 1.1010000000
8 0.0000000000 1.5228000000 1.5100000000
9 0.0000000000 1.1010000000 1.1010000000
10 0.0000000000 1.1010000000 1.5100000000
11 0.0000000000 1.1010000000 1.5483000000
12 0.0000000000 1.5483000000 1.5100000000
13 0.0000000000 1.5330000000 1.4425000000
14 0.0000000000 1.1010000000 1.4425000000
15 0.0000000000 1.5100000000 1.1009000000
16 0.0000000000 1.5100000000 1.4425000000
17 0.0000000000 1.1009000000 1.4425000000
18 -92.3099000000 1.4425000000 1.4425000000
19 0.0000000000 1.1009000000 1.1009000000
Improper Coeffs
1 44.1500000000 0.0000000000
2 7.4143000000 0.0000000000
3 4.6696000000 0.0000000000
4 0.0000000000 0.0000000000
5 0.0000000000 0.0000000000
6 0.0000000000 0.0000000000
7 0.0000000000 0.0000000000
8 0.0000000000 0.0000000000
9 0.0000000000 0.0000000000
10 0.0000000000 0.0000000000
11 0.0000000000 0.0000000000
12 0.0000000000 0.0000000000
AngleAngle Coeffs
1 0.0000000000 0.0000000000 0.0000000000 115.0600000000 130.0100000000 115.0600000000
2 -20.4373000000 -19.7349000000 -20.4373000000 124.5798000000 119.9952000000 124.5798000000
3 6.2745000000 10.8337000000 6.2745000000 120.8813000000 119.9952000000 120.8813000000
4 2.0190000000 2.0190000000 -3.1730000000 105.9133000000 110.2453000000 110.2453000000
5 0.0000000000 0.0000000000 0.0000000000 105.9133000000 105.9133000000 105.9133000000
6 0.7280000000 13.7626000000 15.2421000000 105.1270000000 109.6700000000 99.1498000000
7 3.1311000000 9.8943000000 10.0904000000 110.0667000000 110.7700000000 105.1270000000
8 33.0900000000 14.9120000000 25.9036000000 110.0667000000 104.4900000000 99.1498000000
9 2.4594000000 -1.0033000000 -0.0414000000 110.7700000000 109.6700000000 104.4900000000
10 0.2738000000 -0.4825000000 0.2738000000 110.7700000000 107.6600000000 110.7700000000
11 5.3484000000 -0.4198000000 -7.7248000000 110.7700000000 109.6456000000 110.8768000000
12 1.8311000000 1.8311000000 -4.1559000000 107.6600000000 109.6456000000 109.6456000000
Atoms
1 0 1 -0.045000 0.109592088 -0.199880913 0.000000478
2 0 2 0.280000 -0.124733858 -1.202872038 -0.000001981
3 0 2 0.280000 -0.285811990 0.244572327 0.840843439
4 0 2 0.280000 -0.285812497 0.244576558 -0.840839982
5 0 3 -0.078000 1.560634732 -0.038402185 0.000000465
6 0 4 0.053000 1.972637177 -0.500293911 0.916701555
7 0 5 0.297400 1.942531705 1.422506809 0.000000450
8 0 6 -0.533700 3.187694550 1.672445178 0.000000438
9 0 6 -0.533700 1.070737839 2.346019268 0.000000449
10 0 3 -0.106000 2.174581766 -0.718786478 -1.261021852
11 0 4 0.053000 1.839982390 -0.182426706 -2.172762394
12 0 4 0.053000 3.272250891 -0.569177628 -1.261509657
13 0 7 0.000000 1.889680982 -2.218492746 -1.435816169
14 0 7 -0.130530 0.737977445 -2.629161119 -2.116767168
15 0 4 0.130530 0.061427273 -1.894254208 -2.533302307
16 0 7 -0.130530 0.424228579 -3.980331659 -2.214080095
17 0 4 0.130530 -0.483345032 -4.285143852 -2.715474367
18 0 7 -0.130530 1.268485427 -4.931880474 -1.646431088
19 0 4 0.130530 1.020345688 -5.980008125 -1.718327641
20 0 7 -0.130530 2.423752546 -4.531005859 -0.977356374
21 0 4 0.130530 3.074717045 -5.268786907 -0.531340718
22 0 7 -0.130530 2.733307123 -3.177516222 -0.869901538
23 0 4 0.130530 3.619415522 -2.873045444 -0.331384182
Bonds
1 1 1 5
2 2 1 2
3 2 1 3
4 2 1 4
5 3 5 6
6 4 5 7
7 5 5 10
8 6 7 9
9 6 7 8
10 3 10 11
11 3 10 12
12 7 10 13
13 8 13 14
14 8 13 22
15 9 15 14
16 8 14 16
17 9 17 16
18 8 16 18
19 9 19 18
20 8 18 20
21 9 21 20
22 8 20 22
23 9 23 22
Angles
1 1 2 1 5
2 1 3 1 5
3 1 4 1 5
4 2 2 1 3
5 2 2 1 4
6 2 3 1 4
7 3 1 5 6
8 4 1 5 7
9 5 1 5 10
10 6 6 5 7
11 7 10 5 6
12 8 10 5 7
13 9 5 7 9
14 9 5 7 8
15 10 9 7 8
16 7 5 10 11
17 7 5 10 12
18 11 5 10 13
19 12 11 10 12
20 13 11 10 13
21 13 12 10 13
22 14 10 13 14
23 14 10 13 22
24 15 14 13 22
25 16 15 14 13
26 15 13 14 16
27 16 15 14 16
28 16 17 16 14
29 15 14 16 18
30 16 17 16 18
31 16 19 18 16
32 15 16 18 20
33 16 19 18 20
34 16 21 20 18
35 15 18 20 22
36 16 21 20 22
37 16 23 22 20
38 15 20 22 13
39 16 23 22 13
Dihedrals
1 1 2 1 5 6
2 2 2 1 5 7
3 3 2 1 5 10
4 1 3 1 5 6
5 2 3 1 5 7
6 3 3 1 5 10
7 1 4 1 5 6
8 2 4 1 5 7
9 3 4 1 5 10
10 4 1 5 7 9
11 4 1 5 7 8
12 5 6 5 7 9
13 5 6 5 7 8
14 6 10 5 7 9
15 6 10 5 7 8
16 7 1 5 10 11
17 7 1 5 10 12
18 8 1 5 10 13
19 9 6 5 10 11
20 9 6 5 10 12
21 10 6 5 10 13
22 11 11 10 5 7
23 11 12 10 5 7
24 12 7 5 10 13
25 13 5 10 13 14
26 13 5 10 13 22
27 14 11 10 13 14
28 14 11 10 13 22
29 14 12 10 13 14
30 14 12 10 13 22
31 15 10 13 14 15
32 16 10 13 14 16
33 17 15 14 13 22
34 18 22 13 14 16
35 16 10 13 22 20
36 15 10 13 22 23
37 18 14 13 22 20
38 17 23 22 13 14
39 17 17 16 14 13
40 18 13 14 16 18
41 19 15 14 16 17
42 17 15 14 16 18
43 17 19 18 16 14
44 18 14 16 18 20
45 19 17 16 18 19
46 17 17 16 18 20
47 17 21 20 18 16
48 18 16 18 20 22
49 19 19 18 20 21
50 17 19 18 20 22
51 17 23 22 20 18
52 18 18 20 22 13
53 19 21 20 22 23
54 17 21 20 22 13
Impropers
1 1 5 7 9 8
2 2 10 13 14 22
3 3 15 14 13 16
4 3 17 16 14 18
5 3 19 18 16 20
6 3 21 20 18 22
7 3 23 22 20 13
8 4 2 1 3 5
9 4 2 1 4 5
10 4 3 1 4 5
11 5 2 1 3 4
12 6 1 5 6 7
13 7 1 5 10 6
14 8 1 5 10 7
15 9 10 5 6 7
16 10 5 10 11 12
17 11 5 10 11 13
18 11 5 10 12 13
19 12 11 10 12 13
