# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:46:56 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)C2=C(O)C(=O)c3cc(Br)cc(Br)c3O2
#
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
 3G5  3G5  '4-(6,8-dibromo-3-hydroxy-4-oxo-4H-chromen-2-yl)benzoic acid'  ligand  30  23  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3G5
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
 3G5  CAI  C   CR16   0  -0.279  -3.7225  -1.4070   0.6846
 3G5  CAG  C   CR16   0  -0.270  -5.0530  -1.0226   0.6708
 3G5  CAR  C   CR6    0   0.030  -2.7646  -0.6538   0.0021
 3G5  OAC  O   OC    -1  -0.589  -7.7242  -0.2009   0.6047
 3G5  OAA  O   O      0  -0.589  -7.2211   1.5428  -0.6917
 3G5  CAH  C   CR16   0  -0.275  -4.5114   0.8577  -0.6998
 3G5  CAJ  C   CR16   0  -0.268  -3.1768   0.4922  -0.6854
 3G5  CAS  C   CR6    0   0.179  -0.8277  -2.2757   0.0102
 3G5  CAW  C   CR66   0   0.467   0.7882  -0.0517  -0.0255
 3G5  OAM  O   O      0  -0.445  -0.5375   0.0586  -0.0052
 3G5  CAU  C   CR6    0   0.380   0.6078  -2.4955   0.0019
 3G5  CAQ  C   CR6    0  -0.238   1.5447   1.1257  -0.0537
 3G5  BRF  BR  BR     0   0.027   0.6742   2.7832  -0.0764
 3G5  CAK  C   CR16   0  -0.200   2.9196   1.0581  -0.0655
 3G5  CAP  C   CR6    0  -0.099  -5.4712   0.1088  -0.0237
 3G5  CAL  C   CR16   0  -0.266   2.8205  -1.3570  -0.0260
 3G5  CAT  C   CR6    0   0.232  -1.3490  -1.0233   0.0149
 3G5  CAO  C   CR6    0  -0.118   3.5479  -0.1923  -0.0504
 3G5  CAV  C   CR66   0  -0.116   1.4237  -1.2884  -0.0129
 3G5  H1   H   HCR6   0   0.257  -3.4335  -2.2817   1.2491
 3G5  H2   H   HCR6   0   0.251  -5.7789  -1.6092   1.2172
 3G5  H4   H   HCR6   0   0.251  -4.8132   1.7424  -1.2442
 3G5  H5   H   HCR6   0   0.256  -2.4599   1.0965  -1.2258
 3G5  H6   H   HCR6   0   0.314   3.5063   1.9665  -0.0872
 3G5  H7   H   HCR6   0   0.298   3.2994  -2.3267  -0.0160
 3G5  H8   H   HOH1   0   0.476  -1.0421  -4.1433  -0.0273
 3G5  CAN  C   C      0   0.400  -6.9395   0.5209  -0.0385
 3G5  OAB  O   O      0  -0.437   1.0648  -3.6322  -0.0058
 3G5  BRE  BR  BR     0  -0.008   5.4287  -0.2587  -0.0661
 3G5  OAD  O   OH1    0  -0.620  -1.6134  -3.3602  -0.0128

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
 3G5  BRE  CAO  single    1.882  0.020  1.882
 3G5  CAK  CAO  aromatic  1.399  0.020  1.399
 3G5  CAK  CAQ  aromatic  1.377  0.020  1.377
 3G5  CAO  CAL  aromatic  1.373  0.020  1.373
 3G5  BRF  CAQ  single    1.872  0.020  1.872
 3G5  CAQ  CAW  aromatic  1.400  0.020  1.400
 3G5  CAL  CAV  aromatic  1.399  0.020  1.399
 3G5  CAW  CAV  aromatic  1.390  0.020  1.390
 3G5  CAW  OAM  single    1.330  0.020  1.330
 3G5  CAV  CAU  single    1.457  0.020  1.457
 3G5  OAM  CAT  single    1.353  0.020  1.353
 3G5  CAU  OAB  double    1.225  0.020  1.225
 3G5  CAU  CAS  single    1.452  0.020  1.452
 3G5  CAT  CAS  double    1.357  0.020  1.357
 3G5  CAT  CAR  single    1.463  0.020  1.463
 3G5  CAS  OAD  single    1.339  0.020  1.339
 3G5  CAJ  CAR  aromatic  1.399  0.020  1.399
 3G5  CAJ  CAH  aromatic  1.384  0.020  1.384
 3G5  CAR  CAI  aromatic  1.397  0.020  1.397
 3G5  CAH  CAP  aromatic  1.393  0.020  1.393
 3G5  CAI  CAG  aromatic  1.385  0.020  1.385
 3G5  CAP  CAG  aromatic  1.392  0.020  1.392
 3G5  CAP  CAN  single    1.525  0.020  1.525
 3G5  OAA  CAN  deloc     1.245  0.020  1.245
 3G5  CAN  OAC  deloc     1.245  0.020  1.245
 3G5  CAI  H1   single    0.930  0.020  1.080
 3G5  CAG  H2   single    0.930  0.020  1.080
 3G5  CAH  H4   single    0.930  0.020  1.080
 3G5  CAJ  H5   single    0.930  0.020  1.080
 3G5  CAK  H6   single    0.930  0.020  1.080
 3G5  CAL  H7   single    0.930  0.020  1.080
 3G5  OAD  H8   single    0.850  0.020  0.980

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
 3G5  H1   CAI  CAR  120.56  3.000
 3G5  H1   CAI  CAG  119.14  3.000
 3G5  CAR  CAI  CAG  120.29  3.000
 3G5  H2   CAG  CAP  119.43  3.000
 3G5  H2   CAG  CAI  119.29  3.000
 3G5  CAP  CAG  CAI  121.28  3.000
 3G5  CAT  CAR  CAJ  119.77  3.000
 3G5  CAJ  CAR  CAI  118.68  3.000
 3G5  CAT  CAR  CAI  121.54  3.000
 3G5  H4   CAH  CAP  119.47  3.000
 3G5  H4   CAH  CAJ  119.36  3.000
 3G5  CAP  CAH  CAJ  121.17  3.000
 3G5  H5   CAJ  CAH  119.09  3.000
 3G5  H5   CAJ  CAR  120.52  3.000
 3G5  CAH  CAJ  CAR  120.39  3.000
 3G5  OAD  CAS  CAT  121.48  3.000
 3G5  OAD  CAS  CAU  117.21  3.000
 3G5  CAT  CAS  CAU  121.31  3.000
 3G5  CAV  CAW  CAQ  120.08  3.000
 3G5  CAV  CAW  OAM  121.94  3.000
 3G5  CAQ  CAW  OAM  117.98  3.000
 3G5  CAT  OAM  CAW  122.12  3.000
 3G5  CAV  CAU  OAB  124.03  3.000
 3G5  OAB  CAU  CAS  120.61  3.000
 3G5  CAV  CAU  CAS  115.35  3.000
 3G5  CAK  CAQ  BRF  120.51  3.000
 3G5  BRF  CAQ  CAW  119.58  3.000
 3G5  CAK  CAQ  CAW  119.91  3.000
 3G5  H6   CAK  CAO  120.46  3.000
 3G5  H6   CAK  CAQ  120.05  3.000
 3G5  CAO  CAK  CAQ  119.49  3.000
 3G5  CAH  CAP  CAN  120.89  3.000
 3G5  CAN  CAP  CAG  120.92  3.000
 3G5  CAH  CAP  CAG  118.19  3.000
 3G5  H7   CAL  CAV  119.09  3.000
 3G5  H7   CAL  CAO  121.73  3.000
 3G5  CAV  CAL  CAO  119.18  3.000
 3G5  OAM  CAT  CAS  120.52  3.000
 3G5  CAS  CAT  CAR  127.23  3.000
 3G5  OAM  CAT  CAR  112.23  3.000
 3G5  CAL  CAO  BRE  119.97  3.000
 3G5  CAL  CAO  CAK  121.33  3.000
 3G5  BRE  CAO  CAK  118.69  3.000
 3G5  CAL  CAV  CAU  121.24  3.000
 3G5  CAU  CAV  CAW  118.75  3.000
 3G5  CAL  CAV  CAW  120.00  3.000
 3G5  CAP  CAN  OAA  116.40  3.000
 3G5  OAA  CAN  OAC  127.18  3.000
 3G5  CAP  CAN  OAC  116.43  3.000
 3G5  H8   OAD  CAS  107.98  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
 3G5  CONST_01  CAH  CAJ  CAR  CAI     0.00   0.0  0
 3G5  CONST_02  CAH  CAP  CAG  CAI     0.00   0.0  0
 3G5  CONST_03  CAJ  CAR  CAI  CAG     0.00   0.0  0
 3G5  CONST_04  CAJ  CAH  CAP  CAG     0.00   0.0  0
 3G5  CONST_05  CAP  CAH  CAJ  CAR     0.00   0.0  0
 3G5  CONST_06  CAP  CAG  CAI  CAR     0.00   0.0  0
 3G5  CONST_07  CAO  CAK  CAQ  CAW     0.00   0.0  0
 3G5  CONST_08  CAO  CAL  CAV  CAW     0.00   0.0  0
 3G5  CONST_09  CAL  CAO  CAK  CAQ     0.00   0.0  0
 3G5  CONST_10  CAL  CAV  CAW  CAQ     0.00   0.0  0
 3G5  CONST_11  CAV  CAL  CAO  CAK     0.00   0.0  0
 3G5  CONST_12  CAV  CAW  CAQ  CAK     0.00   0.0  0
 3G5  CONST_13  CAT  CAR  CAI  CAG   180.00   0.0  0
 3G5  CONST_14  CAT  CAR  CAJ  CAH   180.00   0.0  0
 3G5  CONST_15  CAN  CAP  CAG  CAI   180.00   0.0  0
 3G5  CONST_16  CAJ  CAH  CAP  CAN   180.00   0.0  0
 3G5  CONST_17  BRF  CAQ  CAW  OAM     0.00   0.0  0
 3G5  CONST_18  BRE  CAO  CAK  CAQ   180.00   0.0  0
 3G5  CONST_19  CAO  CAK  CAQ  BRF   180.00   0.0  0
 3G5  CONST_20  CAV  CAW  CAQ  BRF   180.00   0.0  0
 3G5  CONST_21  CAV  CAL  CAO  BRE   180.00   0.0  0
 3G5  CONST_22  H5   CAJ  CAR  CAI   180.00   0.0  0
 3G5  CONST_23  H4   CAH  CAP  CAG   180.00   0.0  0
 3G5  CONST_24  H2   CAG  CAI  CAR   180.00   0.0  0
 3G5  CONST_25  H1   CAI  CAR  CAJ   180.00   0.0  0
 3G5  CONST_26  H6   CAK  CAQ  CAW   180.00   0.0  0
 3G5  CONST_27  H7   CAL  CAV  CAW   180.00   0.0  0
 3G5  Var_01    OAM  CAT  CAR  CAI  -145.76  30.0  2
 3G5  Var_02    CAU  CAS  CAT  CAR   178.96  30.0  1
 3G5  Var_03    CAL  CAV  CAU  CAS  -179.82  30.0  1
 3G5  Var_04    CAV  CAW  OAM  CAT    -0.70  30.0  1
 3G5  Var_05    CAV  CAU  CAS  CAT    -0.53  30.0  1
 3G5  Var_06    OAA  CAN  CAP  CAG  -179.64  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
 3G5  plan-1  CAI  0.020
 3G5  plan-1  CAG  0.020
 3G5  plan-1  CAR  0.020
 3G5  plan-1  CAH  0.020
 3G5  plan-1  CAJ  0.020
 3G5  plan-1  CAP  0.020
 3G5  plan-1  CAT  0.020
 3G5  plan-1  H1   0.020
 3G5  plan-1  H2   0.020
 3G5  plan-1  H4   0.020
 3G5  plan-1  H5   0.020
 3G5  plan-1  CAN  0.020
 3G5  plan-2  CAW  0.020
 3G5  plan-2  OAM  0.020
 3G5  plan-2  CAU  0.020
 3G5  plan-2  CAQ  0.020
 3G5  plan-2  BRF  0.020
 3G5  plan-2  CAK  0.020
 3G5  plan-2  CAL  0.020
 3G5  plan-2  CAO  0.020
 3G5  plan-2  CAV  0.020
 3G5  plan-2  H6   0.020
 3G5  plan-2  H7   0.020
 3G5  plan-2  BRE  0.020
 3G5  plan-3  CAS  0.020
 3G5  plan-3  CAU  0.020
 3G5  plan-3  CAV  0.020
 3G5  plan-3  OAB  0.020
 3G5  plan-4  OAC  0.020
 3G5  plan-4  OAA  0.020
 3G5  plan-4  CAP  0.020
 3G5  plan-4  CAN  0.020

