# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 07:12:15 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-aminocyclohexa-1,3-diene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=CCCC(=C1)C(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
 QRM  QRM  '3-aminocyclohexa-1,3-diene-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_QRM
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
 QRM  C1   C  C      0   0.381  -11.9624  81.2908  10.0169
 QRM  C2   C  CR6    0  -0.097  -12.0951  80.7988   8.5825
 QRM  C3   C  C      0  -0.486  -12.8313  79.5213   8.2907
 QRM  C4   C  C      0  -0.462  -12.3229  78.8515   7.0190
 QRM  C5   C  CR16   0  -0.366  -12.1663  79.8361   5.8957
 QRM  C6   C  CR6    0   0.313  -11.8340  81.1120   6.1612
 QRM  C7   C  CR16   0  -0.314  -11.6520  81.5324   7.5538
 QRM  N10  N  NH2    0  -0.858  -11.6873  82.1058   5.1982
 QRM  O1   O  OC    -1  -0.594  -12.5568  80.6156  10.8820
 QRM  O9   O  O      0  -0.591  -11.2895  82.3230  10.2098
 QRM  H1   H  H      0   0.219  -13.8997  79.7532   8.1811
 QRM  H2   H  H      0   0.225  -13.0052  78.0486   6.7317
 QRM  H3   H  HCR6   0   0.235  -11.1611  82.4812   7.7433
 QRM  H4   H  HNH2   0   0.366  -11.0064  82.8125   5.4322
 QRM  H5   H  HNH2   0   0.363  -11.5253  81.7590   4.2648
 QRM  H7   H  H      0   0.232  -12.7596  78.8366   9.1348
 QRM  H8   H  H      0   0.211  -11.3606  78.3621   7.2271
 QRM  H9   H  HCR6   0   0.223  -12.2547  79.4917   4.8706

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
 QRM  N10  C6  single  1.392  0.020  1.392
 QRM  C5   C6  double  1.345  0.020  1.345
 QRM  C5   C4  single  1.502  0.020  1.502
 QRM  C6   C7  single  1.466  0.020  1.466
 QRM  C4   C3  single  1.525  0.020  1.525
 QRM  C7   C2  double  1.339  0.020  1.339
 QRM  C3   C2  single  1.503  0.020  1.503
 QRM  C2   C1  single  1.522  0.020  1.522
 QRM  C1   O9  deloc   1.247  0.020  1.247
 QRM  C1   O1  deloc   1.248  0.020  1.248
 QRM  C3   H1  single  0.970  0.020  1.090
 QRM  C4   H2  single  0.970  0.020  1.090
 QRM  C7   H3  single  0.930  0.020  1.080
 QRM  N10  H4  single  0.890  0.020  1.040
 QRM  N10  H5  single  0.890  0.020  1.040
 QRM  C3   H7  single  0.970  0.020  1.090
 QRM  C4   H8  single  0.970  0.020  1.090
 QRM  C5   H9  single  0.930  0.020  1.080

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
 QRM  O9   C1   O1  126.69  3.000
 QRM  O1   C1   C2  115.90  3.000
 QRM  O9   C1   C2  117.41  3.000
 QRM  C7   C2   C3  118.60  3.000
 QRM  C3   C2   C1  120.02  3.000
 QRM  C7   C2   C1  121.20  3.000
 QRM  H7   C3   H1  105.90  3.000
 QRM  H7   C3   C4  110.39  3.000
 QRM  H1   C3   C4  109.50  3.000
 QRM  H7   C3   C2  110.58  3.000
 QRM  H1   C3   C2  108.44  3.000
 QRM  C4   C3   C2  111.84  3.000
 QRM  H8   C4   H2  105.62  3.000
 QRM  H8   C4   C5  110.00  3.000
 QRM  H2   C4   C5  110.51  3.000
 QRM  H8   C4   C3  109.24  3.000
 QRM  H2   C4   C3  109.52  3.000
 QRM  C5   C4   C3  111.76  3.000
 QRM  H9   C5   C6  120.51  3.000
 QRM  H9   C5   C4  119.34  3.000
 QRM  C6   C5   C4  120.00  3.000
 QRM  N10  C6   C7  116.07  3.000
 QRM  C7   C6   C5  119.36  3.000
 QRM  N10  C6   C5  124.54  3.000
 QRM  H3   C7   C6  118.22  3.000
 QRM  H3   C7   C2  119.65  3.000
 QRM  C6   C7   C2  122.12  3.000
 QRM  H5   N10  H4  110.31  3.000
 QRM  H5   N10  C6  114.31  3.000
 QRM  H4   N10  C6  114.26  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
 QRM  Var_01  C5  C6   C7  C2   -15.75  30.0  1
 QRM  Var_02  C5  C4   C3  C2   -45.81  30.0  1
 QRM  Var_03  C6  C5   C4  C3    31.69  30.0  1
 QRM  Var_04  C6  C7   C2  C3    -1.53  30.0  1
 QRM  Var_05  C7  C6   C5  C4    -1.11  30.0  1
 QRM  Var_06  C7  C2   C3  C4    32.34  30.0  1
 QRM  Var_07  O9  C1   C2  C3   176.77  30.0  2
 QRM  Var_08  H4  N10  C6  C5  -149.05  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
 QRM  plan-1  C1  0.020
 QRM  plan-1  C2  0.020
 QRM  plan-1  O1  0.020
 QRM  plan-1  O9  0.020

