# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 03:57:24 2022
#   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  18  10  .  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_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  -0.453  35.4791  1.8883   -5.6428
 O78  C5   C  CH2    0  -0.521  34.1097  1.3158   -5.3015
 O78  C6   C  C      0   0.228  33.1011  1.6513   -6.3680
 O78  C2   C  C      0  -0.089  34.8973  1.5517   -8.0634
 O78  C1   C  C      0   0.394  35.3268  1.5105   -9.5320
 O78  C3   C  CH2    0  -0.485  35.9503  1.4024   -7.0062
 O78  C7   C  C1     0  -0.288  33.6038  1.6929   -7.7405
 O78  N10  N  N      0  -0.610  31.8584  1.8537   -6.1646
 O78  O8   O  O      0  -0.583  34.4350  1.6425  -10.3912
 O78  O9   O  OC    -1  -0.586  36.5439  1.3335   -9.7331
 O78  H1   H  HCH2   0   0.237  36.2019  1.6136   -4.8726
 O78  H2   H  HCH2   0   0.226  35.4231  2.9807   -5.6454
 O78  H5   H  HCH2   0   0.234  36.2455  0.3480   -6.9429
 O78  H6   H  HCH2   0   0.243  36.8514  1.9365   -7.3100
 O78  H7   H  H      0   0.231  32.8643  1.8234   -8.5217
 O78  H9   H  H      0   0.323  31.6477  1.7903   -5.1707
 O78  H3   H  HCH2   0   0.251  33.7592  1.6682   -4.3290
 O78  H8   H  HCH2   0   0.250  34.1795  0.2237   -5.2350

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   deloc   1.245  0.020  1.245
 O78  O9   C1   deloc   1.246  0.020  1.246
 O78  C1   C2   single  1.531  0.020  1.531
 O78  C2   C7   double  1.341  0.020  1.341
 O78  C2   C3   single  1.500  0.020  1.500
 O78  C7   C6   single  1.462  0.020  1.462
 O78  C3   C4   single  1.522  0.020  1.522
 O78  C6   N10  double  1.275  0.020  1.275
 O78  C6   C5   single  1.506  0.020  1.506
 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  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  106.68  3.000
 O78  H2   C4   C3  109.42  3.000
 O78  H1   C4   C3  110.29  3.000
 O78  H2   C4   C5  109.26  3.000
 O78  H1   C4   C5  110.05  3.000
 O78  C3   C4   C5  111.04  3.000
 O78  H8   C5   H3  106.73  3.000
 O78  H8   C5   C6  107.91  3.000
 O78  H3   C5   C6  110.11  3.000
 O78  H8   C5   C4  109.31  3.000
 O78  H3   C5   C4  111.52  3.000
 O78  C6   C5   C4  111.09  3.000
 O78  N10  C6   C7  118.69  3.000
 O78  N10  C6   C5  125.11  3.000
 O78  C7   C6   C5  116.16  3.000
 O78  C7   C2   C3  121.21  3.000
 O78  C3   C2   C1  118.47  3.000
 O78  C7   C2   C1  120.30  3.000
 O78  O9   C1   O8  127.09  3.000
 O78  O9   C1   C2  115.64  3.000
 O78  O8   C1   C2  117.27  3.000
 O78  H6   C3   H5  105.33  3.000
 O78  H6   C3   C2  109.57  3.000
 O78  H5   C3   C2  108.99  3.000
 O78  H6   C3   C4  110.42  3.000
 O78  H5   C3   C4  109.79  3.000
 O78  C2   C3   C4  112.48  3.000
 O78  H7   C7   C2  119.84  3.000
 O78  H7   C7   C6  116.45  3.000
 O78  C2   C7   C6  123.69  3.000
 O78  H9   N10  C6  110.33  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  Var_01  C7  C2  C3  C4   -19.25  30.0  1
 O78  Var_02  C7  C6  C5  C4    34.66  30.0  1
 O78  Var_03  C2  C7  C6  C5    -5.18  30.0  1
 O78  Var_04  C2  C3  C4  C5    48.34  30.0  1
 O78  Var_05  C3  C2  C7  C6    -3.00  30.0  1
 O78  Var_06  C3  C4  C5  C6   -56.14  30.0  1
 O78  Var_07  O8  C1  C2  C3  -179.70  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-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

