# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 15:46:28 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-[(3-bromophenyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2cccc(Br)c2
#
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
 5E4  5E4  '2-[(3-bromophenyl)amino]benzoic acid'  ligand  27  17  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5E4
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
 5E4  OAD  O   OH1   0  -0.587  -2.6902  -2.4459  -0.7771
 5E4  CAP  C   C     0   0.498  -2.3089  -1.6470   0.2107
 5E4  OAQ  O   O     0  -0.424  -1.4810  -1.9547   1.0312
 5E4  CAI  C   CR6   0  -0.038  -3.0419  -0.3523   0.1964
 5E4  CAH  C   CR16  0  -0.270  -4.3759  -0.3215  -0.2047
 5E4  CAA  C   CR16  0  -0.239  -5.1056   0.8560  -0.1449
 5E4  CAB  C   CR16  0  -0.252  -4.4986   2.0211   0.2967
 5E4  CAC  C   CR16  0  -0.276  -3.1622   2.0056   0.6716
 5E4  CAJ  C   CR6   0   0.245  -2.4273   0.8291   0.6364
 5E4  NAK  N   NH1   0  -0.764  -1.0646   0.8830   1.0158
 5E4  CAL  C   CR6   0   0.358  -0.0554   0.6030   0.1209
 5E4  CAM  C   CR16  0  -0.320   1.2061   0.2357   0.6060
 5E4  CAN  C   CR6   0  -0.099   2.2375   0.0021  -0.2845
 5E4  BR   BR  BR    0  -0.057   3.9308  -0.4931   0.4002
 5E4  CAG  C   CR16  0  -0.270   2.0718   0.1086  -1.6579
 5E4  CAF  C   CR16  0  -0.244   0.8152   0.4708  -2.1247
 5E4  CAE  C   CR16  0  -0.315  -0.2385   0.7201  -1.2612
 5E4  H1   H   HOH1  0   0.488  -2.2338  -3.2982  -0.7071
 5E4  HAH  H   HCR6  0   0.273  -4.8611  -1.2267  -0.5437
 5E4  HAA  H   HCR6  0   0.269  -6.1448   0.8602  -0.4448
 5E4  HAB  H   HCR6  0   0.270  -5.0590   2.9457   0.3385
 5E4  HAC  H   HCR6  0   0.271  -2.6720   2.9152   0.9925
 5E4  HAK  H   HNH1  0   0.396  -0.8773   0.6159   1.9705
 5E4  HAM  H   HCR6  0   0.279   1.3586   0.1350   1.6735
 5E4  HAG  H   HCR6  0   0.271   2.8838  -0.0801  -2.3458
 5E4  HAF  H   HCR6  0   0.266   0.6561   0.5655  -3.1911
 5E4  HAE  H   HCR6  0   0.269  -1.1980   1.0150  -1.6649

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
 5E4  CAB  CAA  aromatic  1.386  0.020  1.386
 5E4  CAB  CAC  aromatic  1.388  0.020  1.388
 5E4  CAF  CAG  aromatic  1.389  0.020  1.389
 5E4  CAF  CAE  aromatic  1.385  0.020  1.385
 5E4  CAG  CAN  aromatic  1.387  0.020  1.387
 5E4  CAA  CAH  aromatic  1.387  0.020  1.387
 5E4  CAC  CAJ  aromatic  1.388  0.020  1.388
 5E4  CAE  CAL  aromatic  1.399  0.020  1.399
 5E4  CAN  BR   single    1.892  0.020  1.892
 5E4  CAN  CAM  aromatic  1.382  0.020  1.382
 5E4  CAH  CAI  aromatic  1.393  0.020  1.393
 5E4  CAL  CAM  aromatic  1.401  0.020  1.401
 5E4  CAL  NAK  single    1.378  0.020  1.378
 5E4  CAJ  CAI  aromatic  1.403  0.020  1.403
 5E4  CAJ  NAK  single    1.416  0.020  1.416
 5E4  CAI  CAP  single    1.488  0.020  1.488
 5E4  CAP  OAQ  double    1.205  0.020  1.205
 5E4  CAP  OAD  single    1.326  0.020  1.326
 5E4  OAD  H1   single    0.850  0.020  0.980
 5E4  CAH  HAH  single    0.930  0.020  1.080
 5E4  CAA  HAA  single    0.930  0.020  1.080
 5E4  CAB  HAB  single    0.930  0.020  1.080
 5E4  CAC  HAC  single    0.930  0.020  1.080
 5E4  NAK  HAK  single    0.890  0.020  1.040
 5E4  CAM  HAM  single    0.930  0.020  1.080
 5E4  CAG  HAG  single    0.930  0.020  1.080
 5E4  CAF  HAF  single    0.930  0.020  1.080
 5E4  CAE  HAE  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
 5E4  H1   OAD  CAP  109.90  3.000
 5E4  CAI  CAP  OAQ  124.54  3.000
 5E4  OAQ  CAP  OAD  123.41  3.000
 5E4  CAI  CAP  OAD  112.04  3.000
 5E4  CAJ  CAI  CAH  119.42  3.000
 5E4  CAJ  CAI  CAP  120.94  3.000
 5E4  CAH  CAI  CAP  119.58  3.000
 5E4  HAH  CAH  CAA  119.22  3.000
 5E4  HAH  CAH  CAI  120.09  3.000
 5E4  CAA  CAH  CAI  120.68  3.000
 5E4  HAA  CAA  CAB  120.39  3.000
 5E4  HAA  CAA  CAH  119.80  3.000
 5E4  CAB  CAA  CAH  119.81  3.000
 5E4  HAB  CAB  CAC  119.85  3.000
 5E4  HAB  CAB  CAA  120.26  3.000
 5E4  CAC  CAB  CAA  119.89  3.000
 5E4  HAC  CAC  CAJ  118.71  3.000
 5E4  HAC  CAC  CAB  120.46  3.000
 5E4  CAJ  CAC  CAB  120.83  3.000
 5E4  NAK  CAJ  CAC  118.08  3.000
 5E4  NAK  CAJ  CAI  122.54  3.000
 5E4  CAC  CAJ  CAI  119.35  3.000
 5E4  HAK  NAK  CAL  115.14  3.000
 5E4  HAK  NAK  CAJ  114.98  3.000
 5E4  CAL  NAK  CAJ  121.56  3.000
 5E4  CAE  CAL  CAM  118.81  3.000
 5E4  CAM  CAL  NAK  119.22  3.000
 5E4  CAE  CAL  NAK  121.93  3.000
 5E4  HAM  CAM  CAN  120.93  3.000
 5E4  HAM  CAM  CAL  119.51  3.000
 5E4  CAN  CAM  CAL  119.55  3.000
 5E4  CAG  CAN  BR   119.02  3.000
 5E4  BR   CAN  CAM  118.60  3.000
 5E4  CAG  CAN  CAM  122.38  3.000
 5E4  HAG  CAG  CAF  120.76  3.000
 5E4  HAG  CAG  CAN  121.79  3.000
 5E4  CAF  CAG  CAN  117.45  3.000
 5E4  HAF  CAF  CAE  119.12  3.000
 5E4  HAF  CAF  CAG  119.15  3.000
 5E4  CAE  CAF  CAG  121.72  3.000
 5E4  HAE  CAE  CAF  119.42  3.000
 5E4  HAE  CAE  CAL  120.49  3.000
 5E4  CAF  CAE  CAL  120.09  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
 5E4  CONST_01  CAB  CAA  CAH  CAI    0.00   0.0  0
 5E4  CONST_02  CAB  CAC  CAJ  CAI    0.00   0.0  0
 5E4  CONST_03  CAC  CAB  CAA  CAH    0.00   0.0  0
 5E4  CONST_04  CAC  CAJ  CAI  CAH    0.00   0.0  0
 5E4  CONST_05  CAJ  CAC  CAB  CAA    0.00   0.0  0
 5E4  CONST_06  CAJ  CAI  CAH  CAA    0.00   0.0  0
 5E4  CONST_07  CAG  CAF  CAE  CAL    0.00   0.0  0
 5E4  CONST_08  CAG  CAN  CAM  CAL    0.00   0.0  0
 5E4  CONST_09  CAF  CAG  CAN  CAM    0.00   0.0  0
 5E4  CONST_10  CAF  CAE  CAL  CAM    0.00   0.0  0
 5E4  CONST_11  CAE  CAF  CAG  CAN    0.00   0.0  0
 5E4  CONST_12  CAE  CAL  CAM  CAN    0.00   0.0  0
 5E4  CONST_13  CAA  CAH  CAI  CAP  180.00   0.0  0
 5E4  CONST_14  CAC  CAJ  CAI  CAP  180.00   0.0  0
 5E4  CONST_15  NAK  CAJ  CAI  CAH  180.00   0.0  0
 5E4  CONST_16  NAK  CAJ  CAC  CAB  180.00   0.0  0
 5E4  CONST_17  CAF  CAE  CAL  NAK  180.00   0.0  0
 5E4  CONST_18  CAN  CAM  CAL  NAK  180.00   0.0  0
 5E4  CONST_19  BR   CAN  CAM  CAL  180.00   0.0  0
 5E4  CONST_20  CAF  CAG  CAN  BR   180.00   0.0  0
 5E4  CONST_21  HAA  CAA  CAH  CAI  180.00   0.0  0
 5E4  CONST_22  HAC  CAC  CAJ  CAI  180.00   0.0  0
 5E4  CONST_23  HAB  CAB  CAA  CAH  180.00   0.0  0
 5E4  CONST_24  HAH  CAH  CAA  CAB  180.00   0.0  0
 5E4  CONST_25  HAF  CAF  CAE  CAL  180.00   0.0  0
 5E4  CONST_26  HAG  CAG  CAN  CAM  180.00   0.0  0
 5E4  CONST_27  HAE  CAE  CAL  CAM  180.00   0.0  0
 5E4  CONST_28  HAM  CAM  CAN  CAG  180.00   0.0  0
 5E4  CONST_29  H1   OAD  CAP  CAI  180.00   0.0  0
 5E4  Var_01    CAL  NAK  CAJ  CAI   62.15  30.0  2
 5E4  Var_02    CAE  CAL  NAK  CAJ   23.28  30.0  2
 5E4  Var_03    CAH  CAI  CAP  OAD   34.84  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
 5E4  plan-1  CAP  0.020
 5E4  plan-1  CAI  0.020
 5E4  plan-1  CAH  0.020
 5E4  plan-1  CAA  0.020
 5E4  plan-1  CAB  0.020
 5E4  plan-1  CAC  0.020
 5E4  plan-1  CAJ  0.020
 5E4  plan-1  NAK  0.020
 5E4  plan-1  HAH  0.020
 5E4  plan-1  HAA  0.020
 5E4  plan-1  HAB  0.020
 5E4  plan-1  HAC  0.020
 5E4  plan-2  NAK  0.020
 5E4  plan-2  CAL  0.020
 5E4  plan-2  CAM  0.020
 5E4  plan-2  CAN  0.020
 5E4  plan-2  BR   0.020
 5E4  plan-2  CAG  0.020
 5E4  plan-2  CAF  0.020
 5E4  plan-2  CAE  0.020
 5E4  plan-2  HAM  0.020
 5E4  plan-2  HAG  0.020
 5E4  plan-2  HAF  0.020
 5E4  plan-2  HAE  0.020
 5E4  plan-3  OAD  0.020
 5E4  plan-3  CAP  0.020
 5E4  plan-3  OAQ  0.020
 5E4  plan-3  CAI  0.020
 5E4  plan-3  H1   0.020

