# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 11:34:21 2021
#   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  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 PERFECT
;

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   0.512  -11.9202  81.3455   9.9380
 QRM  C2   C  C     0  -0.084  -12.1012  80.8072   8.5736
 QRM  C3   C  CH2   0  -0.485  -12.8317  79.5180   8.3124
 QRM  C4   C  CH2   0  -0.471  -12.3101  78.8517   7.0448
 QRM  C5   C  C1    0  -0.342  -12.1621  79.8278   5.9156
 QRM  C6   C  C     0   0.313  -11.8554  81.1150   6.1560
 QRM  C7   C  C1    0  -0.259  -11.6723  81.5467   7.5402
 QRM  N10  N  NH2   0  -0.859  -11.7285  82.1002   5.1846
 QRM  O1   O  OH1   0  -0.596  -12.5575  80.6264  10.8558
 QRM  O9   O  O     0  -0.450  -11.2770  82.3339  10.2124
 QRM  H1   H  HCH2  0   0.246  -13.9015  79.7364   8.2067
 QRM  H2   H  HCH2  0   0.244  -12.9833  78.0413   6.7607
 QRM  H3   H  H     0   0.272  -11.1893  82.5016   7.7179
 QRM  H4   H  HNH2  0   0.373  -11.0542  82.8184   5.4017
 QRM  H5   H  HNH2  0   0.371  -11.5752  81.7470   4.2523
 QRM  H6   H  HOH1  0   0.484  -12.4202  81.0166  11.7316
 QRM  H7   H  HCH2  0   0.255  -12.7401  78.8287   9.1507
 QRM  H8   H  HCH2  0   0.231  -11.3425  78.3753   7.2534
 QRM  H9   H  H     0   0.244  -12.2396  79.4665   4.8959

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  1.389  0.020  1.389
 QRM  C5   C6  double  1.345  0.020  1.345
 QRM  C5   C4  single  1.500  0.020  1.500
 QRM  C6   C7  single  1.461  0.020  1.461
 QRM  C4   C3  single  1.524  0.020  1.524
 QRM  C7   C2  double  1.341  0.020  1.341
 QRM  C3   C2  single  1.505  0.020  1.505
 QRM  C2   C1  single  1.478  0.020  1.478
 QRM  C1   O9  double  1.211  0.020  1.211
 QRM  C1   O1  single  1.329  0.020  1.329
 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  O1   H6  single  0.850  0.020  0.980
 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  122.69  3.000
 QRM  O1   C1   C2  112.44  3.000
 QRM  O9   C1   C2  124.86  3.000
 QRM  C7   C2   C3  119.60  3.000
 QRM  C3   C2   C1  122.13  3.000
 QRM  C7   C2   C1  118.12  3.000
 QRM  H7   C3   H1  106.39  3.000
 QRM  H7   C3   C4  109.55  3.000
 QRM  H1   C3   C4  109.92  3.000
 QRM  H7   C3   C2  111.59  3.000
 QRM  H1   C3   C2  108.64  3.000
 QRM  C4   C3   C2  110.66  3.000
 QRM  H8   C4   H2  105.71  3.000
 QRM  H8   C4   C5  109.77  3.000
 QRM  H2   C4   C5  110.38  3.000
 QRM  H8   C4   C3  109.46  3.000
 QRM  H2   C4   C3  109.27  3.000
 QRM  C5   C4   C3  112.05  3.000
 QRM  H9   C5   C6  120.21  3.000
 QRM  H9   C5   C4  118.94  3.000
 QRM  C6   C5   C4  120.71  3.000
 QRM  N10  C6   C7  116.19  3.000
 QRM  C7   C6   C5  118.73  3.000
 QRM  N10  C6   C5  125.06  3.000
 QRM  H3   C7   C6  118.10  3.000
 QRM  H3   C7   C2  120.10  3.000
 QRM  C6   C7   C2  121.79  3.000
 QRM  H5   N10  H4  110.29  3.000
 QRM  H5   N10  C6  114.32  3.000
 QRM  H4   N10  C6  114.55  3.000
 QRM  H6   O1   C1  109.79  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  CONST_01  H6  O1   C1  C2   180.00   0.0  0
 QRM  Var_01    C5  C6   C7  C2   -16.11  30.0  1
 QRM  Var_02    C5  C4   C3  C2   -45.56  30.0  1
 QRM  Var_03    C6  C5   C4  C3    31.30  30.0  1
 QRM  Var_04    C6  C7   C2  C3    -2.03  30.0  1
 QRM  Var_05    C7  C6   C5  C4    -0.16  30.0  1
 QRM  Var_06    C7  C2   C3  C4    32.85  30.0  1
 QRM  Var_07    O9  C1   C2  C3   175.51  30.0  2
 QRM  Var_08    H4  N10  C6  C5  -148.33  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
 QRM  plan-1  H6  0.020

