# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 07:48:31 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(NC(=O)Nc2ccc(Br)cc2)c1
#
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
 68V  68V  '3-{[(4-bromophenyl)carbamoyl]amino}benzoic acid'  ligand  30  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_68V
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
 68V  OAA  O   O      0  -0.592  -4.7014   2.9074   0.3119
 68V  CAO  C   C      0   0.402  -5.5801   2.0827  -0.0044
 68V  OAC  O   OC    -1  -0.594  -6.7756   2.3264  -0.2556
 68V  CAT  C   CR6    0  -0.097  -5.1501   0.6210  -0.0914
 68V  CAL  C   CR16   0  -0.343  -3.8230   0.2738   0.1437
 68V  CAG  C   CR16   0  -0.311  -6.0766  -0.3750  -0.3869
 68V  CAE  C   CR16   0  -0.237  -5.6756  -1.7016  -0.4442
 68V  CAF  C   CR16   0  -0.341  -4.3507  -2.0447  -0.2260
 68V  CAS  C   CR6    0   0.382  -3.4131  -1.0552   0.0680
 68V  NAN  N   NH1    0  -0.788  -2.0989  -1.4664   0.3345
 68V  CAP  C   C      0   0.732  -0.9600  -0.7764   0.0249
 68V  OAB  O   O      0  -0.494  -0.9537   0.3126  -0.5189
 68V  NAM  N   NH1    0  -0.792   0.1737  -1.4493   0.4047
 68V  CAR  C   CR6    0   0.385   1.5017  -1.0892   0.2014
 68V  CAJ  C   CR16   0  -0.349   2.4682  -2.0133   0.6116
 68V  CAH  C   CR16   0  -0.216   3.8186  -1.7581   0.4622
 68V  CAQ  C   CR6    0  -0.132   4.2252  -0.5609  -0.1083
 68V  BR   BR  BR     0  -0.057   6.0665  -0.1994  -0.3227
 68V  CAI  C   CR16   0  -0.216   3.2849   0.3680  -0.5208
 68V  CAK  C   CR16   0  -0.311   1.9293   0.1125  -0.3678
 68V  H2   H   HCR6   0   0.255  -3.1208   1.0533   0.3959
 68V  H3   H   HCR6   0   0.242  -7.1099  -0.1120  -0.5668
 68V  H4   H   HCR6   0   0.252  -6.3952  -2.4791  -0.6676
 68V  H5   H   HCR6   0   0.264  -4.0412  -3.0819  -0.2845
 68V  H6   H   HNH1   0   0.410  -2.0016  -2.4320   0.6074
 68V  H7   H   HNH1   0   0.415   0.0478  -2.3285   0.8839
 68V  H8   H   HCR6   0   0.280   2.1606  -2.9524   1.0557
 68V  H9   H   HCR6   0   0.281   4.5360  -2.4976   0.7917
 68V  H10  H   HCR6   0   0.280   3.5899   1.3064  -0.9645
 68V  H11  H   HCR6   0   0.290   1.2238   0.8587  -0.6915

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
 68V  OAA  CAO  deloc     1.246  0.020  1.246
 68V  CAG  CAE  aromatic  1.387  0.020  1.387
 68V  CAG  CAT  aromatic  1.392  0.020  1.392
 68V  CAO  CAT  single    1.526  0.020  1.526
 68V  CAO  OAC  deloc     1.246  0.020  1.246
 68V  CAE  CAF  aromatic  1.386  0.020  1.386
 68V  CAT  CAL  aromatic  1.392  0.020  1.392
 68V  CAF  CAS  aromatic  1.395  0.020  1.395
 68V  CAL  CAS  aromatic  1.393  0.020  1.393
 68V  CAS  NAN  single    1.403  0.020  1.403
 68V  NAN  CAP  single    1.367  0.020  1.367
 68V  OAB  CAP  double    1.217  0.020  1.217
 68V  CAP  NAM  single    1.372  0.020  1.372
 68V  NAM  CAR  single    1.391  0.020  1.391
 68V  CAK  CAR  aromatic  1.397  0.020  1.397
 68V  CAK  CAI  aromatic  1.388  0.020  1.388
 68V  CAR  CAJ  aromatic  1.399  0.020  1.399
 68V  CAI  CAQ  aromatic  1.385  0.020  1.385
 68V  CAJ  CAH  aromatic  1.382  0.020  1.382
 68V  CAQ  CAH  aromatic  1.387  0.020  1.387
 68V  CAQ  BR   single    1.889  0.020  1.889
 68V  CAL  H2   single    0.930  0.020  1.080
 68V  CAG  H3   single    0.930  0.020  1.080
 68V  CAE  H4   single    0.930  0.020  1.080
 68V  CAF  H5   single    0.930  0.020  1.080
 68V  NAN  H6   single    0.860  0.020  1.020
 68V  NAM  H7   single    0.860  0.020  1.020
 68V  CAJ  H8   single    0.930  0.020  1.080
 68V  CAH  H9   single    0.930  0.020  1.080
 68V  CAI  H10  single    0.930  0.020  1.080
 68V  CAK  H11  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
 68V  CAT  CAO  OAC  116.51  3.000
 68V  OAC  CAO  OAA  126.77  3.000
 68V  CAT  CAO  OAA  116.72  3.000
 68V  CAG  CAT  CAL  119.47  3.000
 68V  CAL  CAT  CAO  119.87  3.000
 68V  CAG  CAT  CAO  120.65  3.000
 68V  H2   CAL  CAS  120.70  3.000
 68V  H2   CAL  CAT  118.67  3.000
 68V  CAS  CAL  CAT  120.62  3.000
 68V  H3   CAG  CAE  120.14  3.000
 68V  H3   CAG  CAT  119.82  3.000
 68V  CAE  CAG  CAT  120.04  3.000
 68V  H4   CAE  CAF  119.34  3.000
 68V  H4   CAE  CAG  120.21  3.000
 68V  CAF  CAE  CAG  120.45  3.000
 68V  H5   CAF  CAS  119.89  3.000
 68V  H5   CAF  CAE  120.10  3.000
 68V  CAS  CAF  CAE  120.01  3.000
 68V  NAN  CAS  CAF  117.52  3.000
 68V  NAN  CAS  CAL  123.03  3.000
 68V  CAF  CAS  CAL  119.39  3.000
 68V  H6   NAN  CAP  117.66  3.000
 68V  H6   NAN  CAS  115.00  3.000
 68V  CAP  NAN  CAS  126.13  3.000
 68V  NAM  CAP  OAB  123.93  3.000
 68V  NAM  CAP  NAN  112.22  3.000
 68V  OAB  CAP  NAN  123.85  3.000
 68V  H7   NAM  CAR  114.46  3.000
 68V  H7   NAM  CAP  117.11  3.000
 68V  CAR  NAM  CAP  128.43  3.000
 68V  CAK  CAR  CAJ  118.45  3.000
 68V  CAJ  CAR  NAM  116.48  3.000
 68V  CAK  CAR  NAM  125.07  3.000
 68V  H8   CAJ  CAH  118.79  3.000
 68V  H8   CAJ  CAR  119.78  3.000
 68V  CAH  CAJ  CAR  121.43  3.000
 68V  H9   CAH  CAQ  121.40  3.000
 68V  H9   CAH  CAJ  119.26  3.000
 68V  CAQ  CAH  CAJ  119.34  3.000
 68V  CAI  CAQ  BR   119.99  3.000
 68V  BR   CAQ  CAH  119.84  3.000
 68V  CAI  CAQ  CAH  120.17  3.000
 68V  H10  CAI  CAK  118.70  3.000
 68V  H10  CAI  CAQ  120.84  3.000
 68V  CAK  CAI  CAQ  120.46  3.000
 68V  H11  CAK  CAI  118.64  3.000
 68V  H11  CAK  CAR  121.21  3.000
 68V  CAI  CAK  CAR  120.15  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
 68V  CONST_01  CAF  CAE  CAG  CAT    0.00   0.0  0
 68V  CONST_02  CAF  CAS  CAL  CAT    0.00   0.0  0
 68V  CONST_03  CAE  CAG  CAT  CAL    0.00   0.0  0
 68V  CONST_04  CAE  CAF  CAS  CAL    0.00   0.0  0
 68V  CONST_05  CAS  CAF  CAE  CAG    0.00   0.0  0
 68V  CONST_06  CAS  CAL  CAT  CAG    0.00   0.0  0
 68V  CONST_07  CAQ  CAI  CAK  CAR    0.00   0.0  0
 68V  CONST_08  CAQ  CAH  CAJ  CAR    0.00   0.0  0
 68V  CONST_09  CAI  CAK  CAR  CAJ    0.00   0.0  0
 68V  CONST_10  CAI  CAQ  CAH  CAJ    0.00   0.0  0
 68V  CONST_11  CAK  CAR  CAJ  CAH    0.00   0.0  0
 68V  CONST_12  CAK  CAI  CAQ  CAH    0.00   0.0  0
 68V  CONST_13  CAE  CAG  CAT  CAO  180.00   0.0  0
 68V  CONST_14  CAS  CAL  CAT  CAO  180.00   0.0  0
 68V  CONST_15  NAN  CAS  CAL  CAT  180.00   0.0  0
 68V  CONST_16  NAN  CAS  CAF  CAE  180.00   0.0  0
 68V  CONST_17  CAI  CAK  CAR  NAM  180.00   0.0  0
 68V  CONST_18  CAH  CAJ  CAR  NAM  180.00   0.0  0
 68V  CONST_19  BR   CAQ  CAH  CAJ  180.00   0.0  0
 68V  CONST_20  CAK  CAI  CAQ  BR   180.00   0.0  0
 68V  CONST_21  H4   CAE  CAG  CAT  180.00   0.0  0
 68V  CONST_22  H3   CAG  CAT  CAL  180.00   0.0  0
 68V  CONST_23  H5   CAF  CAS  CAL  180.00   0.0  0
 68V  CONST_24  H2   CAL  CAT  CAG  180.00   0.0  0
 68V  CONST_25  H10  CAI  CAK  CAR  180.00   0.0  0
 68V  CONST_26  H9   CAH  CAJ  CAR  180.00   0.0  0
 68V  CONST_27  H11  CAK  CAR  CAJ  180.00   0.0  0
 68V  CONST_28  H8   CAJ  CAH  CAQ  180.00   0.0  0
 68V  CONST_31  CAK  CAR  NAM  CAP    0.00   0.0  0
 68V  CONST_32  CAJ  CAR  NAM  CAP  180.00   0.0  0
 68V  CONST_34  H7   NAM  CAR  CAJ    0.00   0.0  0
 68V  CONST_35  OAB  CAP  NAN  CAS    0.00   0.0  0
 68V  CONST_36  CAR  NAM  CAP  OAB    0.00   0.0  0
 68V  CONST_37  NAM  CAP  NAN  CAS  180.00   0.0  0
 68V  CONST_38  CAR  NAM  CAP  NAN  180.00   0.0  0
 68V  Var_01    CAG  CAT  CAO  OAA  177.49  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
 68V  plan-1  CAO  0.020
 68V  plan-1  CAT  0.020
 68V  plan-1  CAL  0.020
 68V  plan-1  CAG  0.020
 68V  plan-1  CAE  0.020
 68V  plan-1  CAF  0.020
 68V  plan-1  CAS  0.020
 68V  plan-1  NAN  0.020
 68V  plan-1  H2   0.020
 68V  plan-1  H3   0.020
 68V  plan-1  H4   0.020
 68V  plan-1  H5   0.020
 68V  plan-2  NAM  0.020
 68V  plan-2  CAR  0.020
 68V  plan-2  CAJ  0.020
 68V  plan-2  CAH  0.020
 68V  plan-2  CAQ  0.020
 68V  plan-2  BR   0.020
 68V  plan-2  CAI  0.020
 68V  plan-2  CAK  0.020
 68V  plan-2  H8   0.020
 68V  plan-2  H9   0.020
 68V  plan-2  H10  0.020
 68V  plan-2  H11  0.020
 68V  plan-3  CAS  0.020
 68V  plan-3  NAN  0.020
 68V  plan-3  CAP  0.020
 68V  plan-3  OAB  0.020
 68V  plan-3  NAM  0.020
 68V  plan-3  CAR  0.020
 68V  plan-3  H6   0.020
 68V  plan-3  H7   0.020
 68V  plan-4  OAA  0.020
 68V  plan-4  CAO  0.020
 68V  plan-4  OAC  0.020
 68V  plan-4  CAT  0.020

