# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 20:59:46 2021
#   Inital geometry file: a 56 line input string
#   Ligand name: (3Z)-3-iminocyclohex-1-ene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CC(=N)CCC1
#
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
 O78  O78  '(3Z)-3-iminocyclohex-1-ene-1-carboxylic acid'  ligand  19  10  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_O78
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
 O78  C4   C  CH2   0  -0.461  35.4541  1.8684   -5.6617
 O78  C5   C  CH2   0  -0.524  34.0803  1.3145   -5.3066
 O78  C6   C  C     0   0.231  33.0716  1.6568   -6.3666
 O78  C2   C  C     0  -0.070  34.8547  1.5186   -8.0632
 O78  C1   C  C     0   0.529  35.2091  1.4836   -9.5095
 O78  C3   C  CH2   0  -0.484  35.9230  1.3625   -7.0195
 O78  C7   C  C1    0  -0.242  33.5623  1.6764   -7.7485
 O78  N10  N  N     0  -0.587  31.8364  1.8954   -6.1781
 O78  O8   O  O     0  -0.435  34.4415  1.7237  -10.4107
 O78  O9   O  OH1   0  -0.590  36.4758  1.1466   -9.7066
 O78  H1   H  HCH2  0   0.253  36.1781  1.5914   -4.8948
 O78  H2   H  HCH2  0   0.239  35.4124  2.9608   -5.6773
 O78  H5   H  HCH2  0   0.259  36.2094  0.3072   -6.9504
 O78  H6   H  HCH2  0   0.264  36.8249  1.8989   -7.3180
 O78  H7   H  H     0   0.268  32.8142  1.8064   -8.5214
 O78  H9   H  H     0   0.337  31.6118  1.8573   -5.1859
 O78  H10  H  HOH1  0   0.487  36.6704  1.1271  -10.6557
 O78  H3   H  HCH2  0   0.264  33.7431  1.6818   -4.3359
 O78  H8   H  HCH2  0   0.262  34.1339  0.2225   -5.2316

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
 O78  O8   C1   double  1.208  0.020  1.208
 O78  O9   C1   single  1.325  0.020  1.325
 O78  C1   C2   single  1.489  0.020  1.489
 O78  C2   C7   double  1.340  0.020  1.340
 O78  C2   C3   single  1.502  0.020  1.502
 O78  C7   C6   single  1.467  0.020  1.467
 O78  C3   C4   single  1.523  0.020  1.523
 O78  C6   N10  double  1.272  0.020  1.272
 O78  C6   C5   single  1.503  0.020  1.503
 O78  C4   C5   single  1.523  0.020  1.523
 O78  C4   H1   single  0.970  0.020  1.090
 O78  C4   H2   single  0.970  0.020  1.090
 O78  C3   H5   single  0.970  0.020  1.090
 O78  C3   H6   single  0.970  0.020  1.090
 O78  C7   H7   single  0.930  0.020  1.080
 O78  N10  H9   single  0.890  0.020  1.040
 O78  O9   H10  single  0.850  0.020  0.980
 O78  C5   H3   single  0.970  0.020  1.090
 O78  C5   H8   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
 O78  H2   C4   H1  106.81  3.000
 O78  H2   C4   C3  109.33  3.000
 O78  H1   C4   C3  109.76  3.000
 O78  H2   C4   C5  109.41  3.000
 O78  H1   C4   C5  110.03  3.000
 O78  C3   C4   C5  111.39  3.000
 O78  H8   C5   H3  106.84  3.000
 O78  H8   C5   C6  107.94  3.000
 O78  H3   C5   C6  110.08  3.000
 O78  H8   C5   C4  109.53  3.000
 O78  H3   C5   C4  111.33  3.000
 O78  C6   C5   C4  110.98  3.000
 O78  N10  C6   C7  117.51  3.000
 O78  N10  C6   C5  126.16  3.000
 O78  C7   C6   C5  116.30  3.000
 O78  C7   C2   C3  122.37  3.000
 O78  C3   C2   C1  120.21  3.000
 O78  C7   C2   C1  117.42  3.000
 O78  O9   C1   O8  123.15  3.000
 O78  O9   C1   C2  112.20  3.000
 O78  O8   C1   C2  124.65  3.000
 O78  H6   C3   H5  105.95  3.000
 O78  H6   C3   C2  110.29  3.000
 O78  H5   C3   C2  109.26  3.000
 O78  H6   C3   C4  109.58  3.000
 O78  H5   C3   C4  110.14  3.000
 O78  C2   C3   C4  111.47  3.000
 O78  H7   C7   C2  120.85  3.000
 O78  H7   C7   C6  116.28  3.000
 O78  C2   C7   C6  122.86  3.000
 O78  H9   N10  C6  110.59  3.000
 O78  H10  O9   C1  110.04  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
 O78  CONST_01  H10  O9  C1  C2   180.00   0.0  0
 O78  Var_01    C7   C2  C3  C4   -19.34  30.0  1
 O78  Var_02    C7   C6  C5  C4    35.08  30.0  1
 O78  Var_03    C2   C7  C6  C5    -5.77  30.0  1
 O78  Var_04    C2   C3  C4  C5    48.40  30.0  1
 O78  Var_05    C3   C2  C7  C6    -2.52  30.0  1
 O78  Var_06    C3   C4  C5  C6   -56.72  30.0  1
 O78  Var_07    O8   C1  C2  C3  -172.75  30.0  2

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
 O78  plan-1  C2   0.020
 O78  plan-1  C1   0.020
 O78  plan-1  O8   0.020
 O78  plan-1  O9   0.020
 O78  plan-1  H10  0.020
 O78  plan-2  C5   0.020
 O78  plan-2  C6   0.020
 O78  plan-2  C7   0.020
 O78  plan-2  N10  0.020
 O78  plan-2  H9   0.020

