# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 18:33:44 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: (5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(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
 QLI  QLI  '(5S,6S)-6-amino-5-[(1-carboxyethenyl)oxy]cyclohexa-1,3-diene-1-carboxylic acid'  ligand  25  16  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QLI
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
 QLI  CAA   C  C2     0  -0.665  -2.9608   1.5430  -0.4024
 QLI  NAB   N  NH2    0  -0.802   1.9689   1.4899  -1.6063
 QLI  OAC   O  OC    -1  -0.596  -4.4617  -0.7757  -0.0071
 QLI  OAD   O  O      0  -0.595   3.5318  -1.6249   1.0291
 QLI  OAE   O  O      0  -0.597  -2.5877  -1.9661   0.2046
 QLI  OAF   O  OC    -1  -0.598   3.2263  -1.3814  -1.1649
 QLI  CAG   C  C1     0  -0.218   0.9182   1.6857   1.6678
 QLI  CAH   C  C1     0  -0.278   1.8354   0.5735   1.4662
 QLI  CAI   C  C1     0  -0.248  -0.0033   2.0003   0.7547
 QLI  OAJ   O  O2     0  -0.464  -1.0709   0.0882  -0.2303
 QLI  CAK   C  C      0   0.203  -2.3915   0.3482  -0.2208
 QLI  CAL   C  C      0   0.370  -3.2259  -0.9179   0.0145
 QLI  CAM   C  C      0   0.392   2.9929  -1.1068   0.0323
 QLI  CAN   C  C      0  -0.065   1.9657  -0.0181   0.2729
 QLI  CAO   C  CH1    0  -0.183   1.1657   0.4945  -0.8974
 QLI  CAP   C  CH1    0  -0.017  -0.1503   1.1501  -0.4747
 QLI  HAA   H  H      0   0.239  -4.0369   1.6111  -0.3921
 QLI  HAAA  H  H      0   0.243  -2.4153   2.4640  -0.5533
 QLI  HNAB  H  HNH2   0   0.343   2.8440   1.0499  -1.8625
 QLI  HNAA  H  HNH2   0   0.340   1.5132   1.7121  -2.4847
 QLI  HAG   H  H      0   0.249   0.9977   2.2598   2.5835
 QLI  HAH   H  H      0   0.240   2.4412   0.2447   2.3018
 QLI  HAI   H  H      0   0.252  -0.6834   2.8274   0.9140
 QLI  HAO   H  HCH1   0   0.220   0.8997  -0.3558  -1.5395
 QLI  HAP   H  HCH1   0   0.231  -0.5125   1.7533  -1.3180

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
 QLI  NAB  CAO   single  1.462  0.020  1.462
 QLI  OAC  CAL   deloc   1.244  0.020  1.244
 QLI  OAD  CAM   deloc   1.246  0.020  1.246
 QLI  OAE  CAL   deloc   1.242  0.020  1.242
 QLI  CAG  CAH   single  1.456  0.020  1.456
 QLI  CAI  CAG   double  1.335  0.020  1.335
 QLI  OAJ  CAP   single  1.426  0.020  1.426
 QLI  CAK  CAA   double  1.336  0.020  1.336
 QLI  CAK  OAJ   single  1.346  0.020  1.346
 QLI  CAL  CAK   single  1.534  0.020  1.534
 QLI  CAM  OAF   deloc   1.250  0.020  1.250
 QLI  CAN  CAH   double  1.338  0.020  1.338
 QLI  CAN  CAM   single  1.516  0.020  1.516
 QLI  CAO  CAN   single  1.507  0.020  1.507
 QLI  CAP  CAI   single  1.502  0.020  1.502
 QLI  CAP  CAO   single  1.530  0.020  1.530
 QLI  CAA  HAA   single  0.930  0.020  1.080
 QLI  CAA  HAAA  single  0.930  0.020  1.080
 QLI  NAB  HNAB  single  0.890  0.020  1.040
 QLI  NAB  HNAA  single  0.890  0.020  1.040
 QLI  CAG  HAG   single  0.930  0.020  1.080
 QLI  CAH  HAH   single  0.930  0.020  1.080
 QLI  CAI  HAI   single  0.930  0.020  1.080
 QLI  CAO  HAO   single  0.970  0.020  1.090
 QLI  CAP  HAP   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
 QLI  HAAA  CAA  HAA   116.81  3.000
 QLI  HAAA  CAA  CAK   124.47  3.000
 QLI  HAA   CAA  CAK   118.72  3.000
 QLI  HNAA  NAB  HNAB  105.33  3.000
 QLI  HNAA  NAB  CAO   108.79  3.000
 QLI  HNAB  NAB  CAO   107.55  3.000
 QLI  HAG   CAG  CAI   120.25  3.000
 QLI  HAG   CAG  CAH   118.39  3.000
 QLI  CAI   CAG  CAH   121.35  3.000
 QLI  HAH   CAH  CAN   119.95  3.000
 QLI  HAH   CAH  CAG   118.52  3.000
 QLI  CAN   CAH  CAG   121.51  3.000
 QLI  HAI   CAI  CAP   119.44  3.000
 QLI  HAI   CAI  CAG   120.87  3.000
 QLI  CAP   CAI  CAG   119.61  3.000
 QLI  CAP   OAJ  CAK   119.38  3.000
 QLI  CAL   CAK  OAJ   112.04  3.000
 QLI  CAL   CAK  CAA   121.81  3.000
 QLI  OAJ   CAK  CAA   126.15  3.000
 QLI  CAK   CAL  OAE   116.14  3.000
 QLI  CAK   CAL  OAC   116.30  3.000
 QLI  OAE   CAL  OAC   127.56  3.000
 QLI  CAN   CAM  OAF   115.86  3.000
 QLI  CAN   CAM  OAD   117.69  3.000
 QLI  OAF   CAM  OAD   126.44  3.000
 QLI  CAO   CAN  CAM   118.72  3.000
 QLI  CAO   CAN  CAH   119.35  3.000
 QLI  CAM   CAN  CAH   121.67  3.000
 QLI  HAO   CAO  CAP   106.56  3.000
 QLI  HAO   CAO  CAN   108.61  3.000
 QLI  CAP   CAO  CAN   112.81  3.000
 QLI  HAO   CAO  NAB   112.13  3.000
 QLI  CAP   CAO  NAB   108.35  3.000
 QLI  CAN   CAO  NAB   108.44  3.000
 QLI  HAP   CAP  CAO   107.87  3.000
 QLI  HAP   CAP  OAJ   109.12  3.000
 QLI  CAO   CAP  OAJ   106.47  3.000
 QLI  HAP   CAP  CAI   110.48  3.000
 QLI  CAO   CAP  CAI   112.62  3.000
 QLI  OAJ   CAP  CAI   110.14  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
 QLI  Var_01  CAO  CAN  CAH  CAG    1.22  30.0  1
 QLI  Var_02  CAP  CAI  CAG  CAH    3.26  30.0  1
 QLI  Var_03  CAN  CAH  CAG  CAI   12.64  30.0  1
 QLI  Var_04  CAH  CAN  CAM  OAD   13.96  30.0  2
 QLI  Var_05  OAC  CAL  CAK  CAA    1.76  30.0  2
 QLI  Var_06  HAA  CAA  CAK  OAJ  178.68   0.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 QLI  chir_01  CAO  NAB  CAN  CAP  negativ
 QLI  chir_02  CAP  OAJ  CAI  CAO  negativ

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
 QLI  plan-1  OAC   0.020
 QLI  plan-1  OAE   0.020
 QLI  plan-1  CAK   0.020
 QLI  plan-1  CAL   0.020
 QLI  plan-2  OAD   0.020
 QLI  plan-2  OAF   0.020
 QLI  plan-2  CAM   0.020
 QLI  plan-2  CAN   0.020
 QLI  plan-3  CAA   0.020
 QLI  plan-3  OAJ   0.020
 QLI  plan-3  CAK   0.020
 QLI  plan-3  CAL   0.020
 QLI  plan-3  HAA   0.020
 QLI  plan-3  HAAA  0.020

