# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 22:03:57 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: (15Z)-tetracos-15-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 NER  NER  '(15Z)-tetracos-15-enoic acid'  ligand  71  26  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NER
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 NER  O1    O  OC    -1  -0.636  -6.0312  -14.5271   3.1379
 NER  C1    C  C      0   0.409  -5.3521  -13.7198   2.4670
 NER  C2    C  CH2    0  -0.581  -4.5332  -12.6973   3.2746
 NER  C3    C  CH2    0  -0.400  -3.7332  -11.6879   2.4675
 NER  C4    C  CH2    0  -0.415  -2.9763  -10.6979   3.3449
 NER  C5    C  CH2    0  -0.420  -2.1578   -9.6880   2.5497
 NER  C6    C  CH2    0  -0.406  -1.4646   -8.6514   3.4239
 NER  C7    C  CH2    0  -0.420  -0.6869   -7.6087   2.6296
 NER  C8    C  CH2    0  -0.419   0.0506   -6.6131   3.5179
 NER  C9    C  CH2    0  -0.421   0.8685   -5.5736   2.7554
 NER  C10   C  CH2    0  -0.412   0.0341   -4.5793   1.9549
 NER  C11   C  CH2    0  -0.406   0.8791   -3.5206   1.2563
 NER  C12   C  CH2    0  -0.407   0.0508   -2.5263   0.4524
 NER  C13   C  CH2    0  -0.423   0.8816   -1.4146  -0.1747
 NER  C14   C  CH2    0  -0.490   0.0590   -0.4345  -1.0159
 NER  C15   C  C1     0  -0.208  -0.9510    0.3147  -0.2016
 NER  C16   C  C1     0  -0.211  -2.2582    0.4424  -0.4276
 NER  C17   C  CH2    0  -0.513  -3.0613   -0.1234  -1.5575
 NER  C18   C  CH2    0  -0.439  -4.1568   -1.0845  -1.0865
 NER  C19   C  CH2    0  -0.417  -3.6075   -2.3312  -0.4073
 NER  C20   C  CH2    0  -0.430  -4.6760   -3.3602  -0.0641
 NER  C21   C  CH2    0  -0.417  -4.1074   -4.5888   0.6354
 NER  C22   C  CH2    0  -0.422  -5.1534   -5.6541   0.9356
 NER  C23   C  CH2    0  -0.433  -4.5801   -6.8733   1.6460
 NER  C24   C  CH3    0  -0.677  -5.6222   -7.9463   1.9254
 NER  O2    O  O      0  -0.609  -5.2801  -13.6758   1.2229
 NER  H21   H  HCH2   0   0.213  -5.2172  -12.1702   3.9507
 NER  H22   H  HCH2   0   0.215  -3.8588  -13.2530   3.9376
 NER  H31   H  HCH2   0   0.200  -3.0259  -12.2115   1.8172
 NER  H32   H  HCH2   0   0.200  -4.4022  -11.1357   1.7999
 NER  H41   H  HCH2   0   0.205  -2.3153  -11.2416   4.0299
 NER  H42   H  HCH2   0   0.199  -3.6904  -10.1607   3.9812
 NER  H51   H  HCH2   0   0.217  -2.8124   -9.1789   1.8343
 NER  H52   H  HCH2   0   0.204  -1.4108  -10.2183   1.9484
 NER  H61   H  HCH2   0   0.205  -2.2123   -8.1436   4.0444
 NER  H62   H  HCH2   0   0.202  -0.7882   -9.1595   4.1209
 NER  H71   H  HCH2   0   0.200   0.0343   -8.1126   1.9757
 NER  H72   H  HCH2   0   0.220  -1.3801   -7.0787   1.9677
 NER  H81   H  HCH2   0   0.212   0.7167   -7.1664   4.1882
 NER  H82   H  HCH2   0   0.204  -0.6709   -6.1010   4.1651
 NER  H91   H  HCH2   0   0.203   1.5673   -6.0849   2.0836
 NER  H92   H  HCH2   0   0.212   1.4880   -5.0180   3.4673
 NER  H101  H  HCH2   0   0.214  -0.5724   -5.1062   1.2111
 NER  H102  H  HCH2   0   0.204  -0.6791   -4.0847   2.6244
 NER  H111  H  HCH2   0   0.203   1.6049   -4.0092   0.5965
 NER  H112  H  HCH2   0   0.201   1.4691   -2.9796   2.0051
 NER  H121  H  HCH2   0   0.218  -0.7165   -2.0878   1.0975
 NER  H122  H  HCH2   0   0.207  -0.4966   -3.0568  -0.3342
 NER  H131  H  HCH2   0   0.206   1.4047   -0.8623   0.6141
 NER  H132  H  HCH2   0   0.215   1.6616   -1.8528  -0.8052
 NER  H141  H  HCH2   0   0.227  -0.4183   -0.9705  -1.8391
 NER  H142  H  HCH2   0   0.231   0.7453    0.2837  -1.4780
 NER  H15   H  H      0   0.217  -0.5477    0.8066   0.6815
 NER  H16   H  H      0   0.223  -2.8341    1.0233   0.2896
 NER  H171  H  HCH2   0   0.236  -2.4228   -0.6349  -2.2815
 NER  H172  H  HCH2   0   0.242  -3.5336    0.7030  -2.0990
 NER  H181  H  HCH2   0   0.221  -4.8357   -0.5607  -0.4047
 NER  H182  H  HCH2   0   0.229  -4.7598   -1.3766  -1.9520
 NER  H191  H  HCH2   0   0.222  -3.0719   -2.0465   0.5033
 NER  H192  H  HCH2   0   0.210  -2.8582   -2.7949  -1.0580
 NER  H201  H  HCH2   0   0.216  -5.4400   -2.8997   0.5722
 NER  H202  H  HCH2   0   0.219  -5.1913   -3.6705  -0.9804
 NER  H211  H  HCH2   0   0.211  -3.3160   -5.0235   0.0144
 NER  H212  H  HCH2   0   0.210  -3.6210   -4.2813   1.5676
 NER  H221  H  HCH2   0   0.215  -5.9525   -5.2211   1.5479
 NER  H222  H  HCH2   0   0.219  -5.6277   -5.9713  -0.0001
 NER  H231  H  HCH2   0   0.217  -3.7740   -7.2984   1.0395
 NER  H232  H  HCH2   0   0.217  -4.1127   -6.5598   2.5848
 NER  H241  H  HCH3   0   0.231  -5.1912   -8.7935   2.4608
 NER  H242  H  HCH3   0   0.215  -6.0536   -8.3283   0.9982
 NER  H243  H  HCH3   0   0.215  -6.4403   -7.5568   2.5346

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 NER  O1   C1    deloc   1.250  0.020  1.250
 NER  C1   C2    single  1.539  0.020  1.539
 NER  C1   O2    deloc   1.247  0.020  1.247
 NER  C2   C3    single  1.520  0.020  1.520
 NER  C2   H21   single  0.970  0.020  1.090
 NER  C2   H22   single  0.970  0.020  1.090
 NER  C3   C4    single  1.524  0.020  1.524
 NER  C3   H31   single  0.970  0.020  1.090
 NER  C3   H32   single  0.970  0.020  1.090
 NER  C4   C5    single  1.524  0.020  1.524
 NER  C4   H41   single  0.970  0.020  1.090
 NER  C4   H42   single  0.970  0.020  1.090
 NER  C5   C6    single  1.523  0.020  1.523
 NER  C5   H51   single  0.970  0.020  1.090
 NER  C5   H52   single  0.970  0.020  1.090
 NER  C6   C7    single  1.524  0.020  1.524
 NER  C6   H61   single  0.970  0.020  1.090
 NER  C6   H62   single  0.970  0.020  1.090
 NER  C7   C8    single  1.525  0.020  1.525
 NER  C7   H71   single  0.970  0.020  1.090
 NER  C7   H72   single  0.970  0.020  1.090
 NER  C8   C9    single  1.527  0.020  1.527
 NER  C8   H81   single  0.970  0.020  1.090
 NER  C8   H82   single  0.970  0.020  1.090
 NER  C9   C10   single  1.525  0.020  1.525
 NER  C9   H91   single  0.970  0.020  1.090
 NER  C9   H92   single  0.970  0.020  1.090
 NER  C10  C11   single  1.524  0.020  1.524
 NER  C10  H101  single  0.970  0.020  1.090
 NER  C10  H102  single  0.970  0.020  1.090
 NER  C11  C12   single  1.523  0.020  1.523
 NER  C11  H111  single  0.970  0.020  1.090
 NER  C11  H112  single  0.970  0.020  1.090
 NER  C12  C13   single  1.523  0.020  1.523
 NER  C12  H121  single  0.970  0.020  1.090
 NER  C12  H122  single  0.970  0.020  1.090
 NER  C13  C14   single  1.531  0.020  1.531
 NER  C13  H131  single  0.970  0.020  1.090
 NER  C13  H132  single  0.970  0.020  1.090
 NER  C14  C15   single  1.498  0.020  1.498
 NER  C14  H141  single  0.970  0.020  1.090
 NER  C14  H142  single  0.970  0.020  1.090
 NER  C15  C16   double  1.333  0.020  1.333
 NER  C15  H15   single  0.930  0.020  1.080
 NER  C16  C17   single  1.497  0.020  1.497
 NER  C16  H16   single  0.930  0.020  1.080
 NER  C17  C18   single  1.531  0.020  1.531
 NER  C17  H171  single  0.970  0.020  1.090
 NER  C17  H172  single  0.970  0.020  1.090
 NER  C18  C19   single  1.522  0.020  1.522
 NER  C18  H181  single  0.970  0.020  1.090
 NER  C18  H182  single  0.970  0.020  1.090
 NER  C19  C20   single  1.523  0.020  1.523
 NER  C19  H191  single  0.970  0.020  1.090
 NER  C19  H192  single  0.970  0.020  1.090
 NER  C20  C21   single  1.524  0.020  1.524
 NER  C20  H201  single  0.970  0.020  1.090
 NER  C20  H202  single  0.970  0.020  1.090
 NER  C21  C22   single  1.523  0.020  1.523
 NER  C21  H211  single  0.970  0.020  1.090
 NER  C21  H212  single  0.970  0.020  1.090
 NER  C22  C23   single  1.523  0.020  1.523
 NER  C22  H221  single  0.970  0.020  1.090
 NER  C22  H222  single  0.970  0.020  1.090
 NER  C23  C24   single  1.522  0.020  1.522
 NER  C23  H231  single  0.970  0.020  1.090
 NER  C23  H232  single  0.970  0.020  1.090
 NER  C24  H241  single  0.970  0.020  1.090
 NER  C24  H242  single  0.970  0.020  1.090
 NER  C24  H243  single  0.970  0.020  1.090

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 NER  O2    C1   C2    118.00  3.000
 NER  O2    C1   O1    126.12  3.000
 NER  C2    C1   O1    115.88  3.000
 NER  H22   C2   H21   104.73  3.000
 NER  H22   C2   C3    109.50  3.000
 NER  H21   C2   C3    109.66  3.000
 NER  H22   C2   C1    107.93  3.000
 NER  H21   C2   C1    108.12  3.000
 NER  C3    C2   C1    116.27  3.000
 NER  H32   C3   H31   105.90  3.000
 NER  H32   C3   C4    109.08  3.000
 NER  H31   C3   C4    109.39  3.000
 NER  H32   C3   C2    109.71  3.000
 NER  H31   C3   C2    109.75  3.000
 NER  C4    C3   C2    112.77  3.000
 NER  H42   C4   H41   105.84  3.000
 NER  H42   C4   C5    109.13  3.000
 NER  H41   C4   C5    109.32  3.000
 NER  H42   C4   C3    109.20  3.000
 NER  H41   C4   C3    109.70  3.000
 NER  C5    C4   C3    113.38  3.000
 NER  H52   C5   H51   105.90  3.000
 NER  H52   C5   C6    109.51  3.000
 NER  H51   C5   C6    109.31  3.000
 NER  H52   C5   C4    109.38  3.000
 NER  H51   C5   C4    109.14  3.000
 NER  C6    C5   C4    113.33  3.000
 NER  H62   C6   H61   106.00  3.000
 NER  H62   C6   C7    109.49  3.000
 NER  H61   C6   C7    109.03  3.000
 NER  H62   C6   C5    109.29  3.000
 NER  H61   C6   C5    109.25  3.000
 NER  C7    C6   C5    113.50  3.000
 NER  H72   C7   H71   106.16  3.000
 NER  H72   C7   C8    110.01  3.000
 NER  H71   C7   C8    109.24  3.000
 NER  H72   C7   C6    108.85  3.000
 NER  H71   C7   C6    109.40  3.000
 NER  C8    C7   C6    112.95  3.000
 NER  H82   C8   H81   105.97  3.000
 NER  H82   C8   C9    109.23  3.000
 NER  H81   C8   C9    108.90  3.000
 NER  H82   C8   C7    109.32  3.000
 NER  H81   C8   C7    108.72  3.000
 NER  C9    C8   C7    114.38  3.000
 NER  H92   C9   H91   105.93  3.000
 NER  H92   C9   C10   108.66  3.000
 NER  H91   C9   C10   109.35  3.000
 NER  H92   C9   C8    108.90  3.000
 NER  H91   C9   C8    109.28  3.000
 NER  C10   C9   C8    114.39  3.000
 NER  H102  C10  H101  105.77  3.000
 NER  H102  C10  C11   109.10  3.000
 NER  H101  C10  C11   109.27  3.000
 NER  H102  C10  C9    109.24  3.000
 NER  H101  C10  C9    110.24  3.000
 NER  C11   C10  C9    112.97  3.000
 NER  H112  C11  H111  105.95  3.000
 NER  H112  C11  C12   109.33  3.000
 NER  H111  C11  C12   109.47  3.000
 NER  H112  C11  C10   109.16  3.000
 NER  H111  C11  C10   109.48  3.000
 NER  C12   C11  C10   113.19  3.000
 NER  H122  C12  H121  105.49  3.000
 NER  H122  C12  C13   109.30  3.000
 NER  H121  C12  C13   109.44  3.000
 NER  H122  C12  C11   109.54  3.000
 NER  H121  C12  C11   109.37  3.000
 NER  C13   C12  C11   113.40  3.000
 NER  H132  C13  H131  106.04  3.000
 NER  H132  C13  C14   108.82  3.000
 NER  H131  C13  C14   109.22  3.000
 NER  H132  C13  C12   109.50  3.000
 NER  H131  C13  C12   109.39  3.000
 NER  C14   C13  C12   113.60  3.000
 NER  H142  C14  H141  106.11  3.000
 NER  H142  C14  C15   108.89  3.000
 NER  H141  C14  C15   111.13  3.000
 NER  H142  C14  C13   108.34  3.000
 NER  H141  C14  C13   109.55  3.000
 NER  C15   C14  C13   112.56  3.000
 NER  H15   C15  C16   117.24  3.000
 NER  H15   C15  C14   114.66  3.000
 NER  C16   C15  C14   128.10  3.000
 NER  H16   C16  C17   114.54  3.000
 NER  H16   C16  C15   117.29  3.000
 NER  C17   C16  C15   128.16  3.000
 NER  H172  C17  H171  106.12  3.000
 NER  H172  C17  C18   108.49  3.000
 NER  H171  C17  C18   109.15  3.000
 NER  H172  C17  C16   108.62  3.000
 NER  H171  C17  C16   111.31  3.000
 NER  C18   C17  C16   112.88  3.000
 NER  H182  C18  H181  106.16  3.000
 NER  H182  C18  C19   109.46  3.000
 NER  H181  C18  C19   109.73  3.000
 NER  H182  C18  C17   108.56  3.000
 NER  H181  C18  C17   109.55  3.000
 NER  C19   C18  C17   113.14  3.000
 NER  H192  C19  H191  105.65  3.000
 NER  H192  C19  C20   109.14  3.000
 NER  H191  C19  C20   109.38  3.000
 NER  H192  C19  C18   109.17  3.000
 NER  H191  C19  C18   109.56  3.000
 NER  C20   C19  C18   113.63  3.000
 NER  H202  C20  H201  106.05  3.000
 NER  H202  C20  C21   109.33  3.000
 NER  H201  C20  C21   109.42  3.000
 NER  H202  C20  C19   109.44  3.000
 NER  H201  C20  C19   109.64  3.000
 NER  C21   C20  C19   112.74  3.000
 NER  H212  C21  H211  105.83  3.000
 NER  H212  C21  C22   109.49  3.000
 NER  H211  C21  C22   109.29  3.000
 NER  H212  C21  C20   109.26  3.000
 NER  H211  C21  C20   109.22  3.000
 NER  C22   C21  C20   113.47  3.000
 NER  H222  C22  H221  106.02  3.000
 NER  H222  C22  C23   109.23  3.000
 NER  H221  C22  C23   109.27  3.000
 NER  H222  C22  C21   109.36  3.000
 NER  H221  C22  C21   109.55  3.000
 NER  C23   C22  C21   113.16  3.000
 NER  H232  C23  H231  105.78  3.000
 NER  H232  C23  C24   109.69  3.000
 NER  H231  C23  C24   109.40  3.000
 NER  H232  C23  C22   109.36  3.000
 NER  H231  C23  C22   109.25  3.000
 NER  C24   C23  C22   113.10  3.000
 NER  H243  C24  H242  107.61  3.000
 NER  H243  C24  H241  107.42  3.000
 NER  H242  C24  H241  107.53  3.000
 NER  H243  C24  C23   111.35  3.000
 NER  H242  C24  C23   111.19  3.000
 NER  H241  C24  C23   111.54  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 NER  Var_01  C17   C16  C15  C14    -0.30   0.0  2
 NER  Var_02  C3    C2   C1   O1   -178.43  30.0  3
 NER  Var_03  C4    C3   C2   C1    178.84  30.0  3
 NER  Var_04  C5    C4   C3   C2    179.41  30.0  3
 NER  Var_05  C6    C5   C4   C3    176.77  30.0  3
 NER  Var_06  C7    C6   C5   C4   -177.86  30.0  3
 NER  Var_07  C8    C7   C6   C5   -177.54  30.0  3
 NER  Var_08  C9    C8   C7   C6    178.59  30.0  3
 NER  Var_09  C10   C9   C8   C7     67.67  30.0  3
 NER  Var_10  C11   C10  C9   C8    177.49  30.0  3
 NER  Var_11  C12   C11  C10  C9    179.87  30.0  3
 NER  Var_12  C13   C12  C11  C10   176.32  30.0  3
 NER  Var_13  C14   C13  C12  C11   178.40  30.0  3
 NER  Var_14  C15   C14  C13  C12    63.31  30.0  3
 NER  Var_15  C16   C15  C14  C13  -127.73  30.0  3
 NER  Var_16  C18   C17  C16  C15   118.81  30.0  3
 NER  Var_17  C19   C18  C17  C16   -63.84  30.0  3
 NER  Var_18  C20   C19  C18  C17  -174.01  30.0  3
 NER  Var_19  C21   C20  C19  C18  -179.04  30.0  3
 NER  Var_20  C22   C21  C20  C19  -177.66  30.0  3
 NER  Var_21  C23   C22  C21  C20  -179.47  30.0  3
 NER  Var_22  C24   C23  C22  C21  -179.08  30.0  3
 NER  Var_23  H241  C24  C23  C22  -178.28  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 NER  plan-1  O1   0.020
 NER  plan-1  C1   0.020
 NER  plan-1  C2   0.020
 NER  plan-1  O2   0.020
 NER  plan-2  C14  0.020
 NER  plan-2  C15  0.020
 NER  plan-2  C16  0.020
 NER  plan-2  C17  0.020
 NER  plan-2  H15  0.020
 NER  plan-2  H16  0.020

