# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 24 17:02:07 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  27  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 PERFECT
;

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  -0.623  -2.9707   1.5314  -0.4122
 QLI  NAB   N  NH2   0  -0.790   1.9858   1.5234  -1.5941
 QLI  OAC   O  OH1   0  -0.589  -4.4436  -0.7202   0.0779
 QLI  OAD   O  O     0  -0.445   3.4800  -1.7172   0.9555
 QLI  OAE   O  O     0  -0.430  -2.5983  -1.9727   0.1938
 QLI  OAF   O  OH1   0  -0.597   2.9556  -1.6021  -1.2089
 QLI  CAG   C  C1    0  -0.213   0.9273   1.6396   1.6360
 QLI  CAH   C  C1    0  -0.219   1.8098   0.5068   1.4217
 QLI  CAI   C  C1    0  -0.222   0.0135   1.9766   0.7238
 QLI  OAJ   O  O2    0  -0.462  -1.0608   0.0823  -0.2755
 QLI  CAK   C  C     0   0.273  -2.3743   0.3522  -0.2367
 QLI  CAL   C  C     0   0.501  -3.1351  -0.9072   0.0341
 QLI  CAM   C  C     0   0.523   2.8583  -1.2021   0.0547
 QLI  CAN   C  C     0  -0.056   1.9225  -0.0707   0.2172
 QLI  CAO   C  CH1   0  -0.193   1.1670   0.4946  -0.9609
 QLI  CAP   C  CH1   0  -0.036  -0.1428   1.1465  -0.5193
 QLI  HAA   H  H     0   0.277  -4.0446   1.6138  -0.3722
 QLI  HAAA  H  H     0   0.281  -2.4272   2.4467  -0.5968
 QLI  HNAB  H  HNH2  0   0.354   2.8938   1.1403  -1.8250
 QLI  HNAA  H  HNH2  0   0.353   1.5668   1.7782  -2.4812
 QLI  HOAC  H  HOH1  0   0.491  -4.8904  -1.5585   0.2666
 QLI  HOAF  H  HOH1  0   0.486   3.5784  -2.3410  -1.2766
 QLI  HAG   H  H     0   0.271   1.0172   2.1940   2.5610
 QLI  HAH   H  H     0   0.275   2.3876   0.1417   2.2618
 QLI  HAI   H  H     0   0.276  -0.6557   2.8102   0.8926
 QLI  HAO   H  HCH1  0   0.252   0.8950  -0.3163  -1.6476
 QLI  HAP   H  HCH1  0   0.262  -0.5071   1.7609  -1.3517

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  1.459  0.020  1.459
 QLI  OAC  CAL   single  1.322  0.020  1.322
 QLI  OAD  CAM   double  1.210  0.020  1.210
 QLI  OAE  CAL   double  1.204  0.020  1.204
 QLI  CAG  CAH   single  1.452  0.020  1.452
 QLI  CAI  CAG   double  1.334  0.020  1.334
 QLI  OAJ  CAP   single  1.426  0.020  1.426
 QLI  CAK  CAA   double  1.333  0.020  1.333
 QLI  CAK  OAJ   single  1.341  0.020  1.341
 QLI  CAL  CAK   single  1.496  0.020  1.496
 QLI  CAM  OAF   single  1.329  0.020  1.329
 QLI  CAN  CAH   double  1.341  0.020  1.341
 QLI  CAN  CAM   single  1.477  0.020  1.477
 QLI  CAO  CAN   single  1.509  0.020  1.509
 QLI  CAP  CAI   single  1.503  0.020  1.503
 QLI  CAP  CAO   single  1.528  0.020  1.528
 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  OAC  HOAC  single  0.850  0.020  0.980
 QLI  OAF  HOAF  single  0.850  0.020  0.980
 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   116.29  3.000
 QLI  HAAA  CAA  CAK   123.15  3.000
 QLI  HAA   CAA  CAK   120.56  3.000
 QLI  HNAA  NAB  HNAB  105.45  3.000
 QLI  HNAA  NAB  CAO   108.96  3.000
 QLI  HNAB  NAB  CAO   109.60  3.000
 QLI  HOAC  OAC  CAL   109.91  3.000
 QLI  HOAF  OAF  CAM   110.06  3.000
 QLI  HAG   CAG  CAI   120.79  3.000
 QLI  HAG   CAG  CAH   118.39  3.000
 QLI  CAI   CAG  CAH   120.82  3.000
 QLI  HAH   CAH  CAN   120.45  3.000
 QLI  HAH   CAH  CAG   118.22  3.000
 QLI  CAN   CAH  CAG   121.33  3.000
 QLI  HAI   CAI  CAP   119.35  3.000
 QLI  HAI   CAI  CAG   120.75  3.000
 QLI  CAP   CAI  CAG   119.82  3.000
 QLI  CAP   OAJ  CAK   119.02  3.000
 QLI  CAL   CAK  OAJ   109.50  3.000
 QLI  CAL   CAK  CAA   122.75  3.000
 QLI  OAJ   CAK  CAA   127.75  3.000
 QLI  CAK   CAL  OAE   122.84  3.000
 QLI  CAK   CAL  OAC   112.96  3.000
 QLI  OAE   CAL  OAC   124.19  3.000
 QLI  CAN   CAM  OAF   112.42  3.000
 QLI  CAN   CAM  OAD   124.74  3.000
 QLI  OAF   CAM  OAD   122.83  3.000
 QLI  CAO   CAN  CAM   121.21  3.000
 QLI  CAO   CAN  CAH   119.86  3.000
 QLI  CAM   CAN  CAH   118.82  3.000
 QLI  HAO   CAO  CAP   106.48  3.000
 QLI  HAO   CAO  CAN   109.63  3.000
 QLI  CAP   CAO  CAN   111.30  3.000
 QLI  HAO   CAO  NAB   112.87  3.000
 QLI  CAP   CAO  NAB   107.79  3.000
 QLI  CAN   CAO  NAB   108.77  3.000
 QLI  HAP   CAP  CAO   107.72  3.000
 QLI  HAP   CAP  OAJ   109.50  3.000
 QLI  CAO   CAP  OAJ   106.42  3.000
 QLI  HAP   CAP  CAI   110.66  3.000
 QLI  CAO   CAP  CAI   112.67  3.000
 QLI  OAJ   CAP  CAI   109.73  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  CONST_01  HOAF  OAF  CAM  CAN  180.00   0.0  0
 QLI  CONST_02  HOAC  OAC  CAL  OAE    0.00   0.0  0
 QLI  Var_01    CAO   CAN  CAH  CAG    2.63  30.0  1
 QLI  Var_02    CAP   CAI  CAG  CAH    2.29  30.0  1
 QLI  Var_03    CAN   CAH  CAG  CAI   13.20  30.0  1
 QLI  Var_04    CAH   CAN  CAM  OAD    5.13  30.0  3
 QLI  Var_05    OAC   CAL  CAK  CAA    0.04  30.0  2
 QLI  Var_06    HAA   CAA  CAK  OAJ  178.97   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-1  HOAC  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-2  HOAF  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

