# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:26:19 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nccc(NC(=O)c3cc(ccc3Cl)[N+]([O-])=O)c2c1
#
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
 BXG  BXG  2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide  ligand  37  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BXG
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
 BXG  C10  C   CR6    0   0.009   2.0756   0.3701  -0.1533
 BXG  N12  N   NH1    0  -0.748  -0.2324   0.5630   0.4327
 BXG  C13  C   CR6    0   0.441  -1.4775   1.1340   0.7114
 BXG  C15  C   CR66   0   0.163  -3.8976   1.0346   0.6578
 BXG  C17  C   CR16   0  -0.376  -5.0557  -0.8048  -0.4143
 BXG  C20  C   CH3    0  -0.441  -4.8879  -3.1818  -1.9065
 BXG  C21  C   CR16   0  -0.436  -2.6407  -0.7548  -0.4295
 BXG  C24  C   CR16   0  -0.365  -1.6042   2.3232   1.3777
 BXG  C02  C   CR6    0  -0.076   2.8019   0.3329  -1.3427
 BXG  C03  C   CR16   0  -0.191   3.9531  -0.4326  -1.4511
 BXG  C04  C   CR16   0  -0.267   4.4048  -1.1589  -0.3649
 BXG  C05  C   CR6    0   0.285   3.6828  -1.1167   0.8163
 BXG  C09  C   CR16   0  -0.295   2.5226  -0.3693   0.9311
 BXG  C11  C   C      0   0.520   0.8652   1.2391   0.0060
 BXG  C14  C   CR66   0   0.058  -2.6566   0.4452   0.3035
 BXG  C16  C   CR16   0  -0.271  -5.0839   0.3707   0.2840
 BXG  C18  C   CR6    0   0.415  -3.8174  -1.3767  -0.7865
 BXG  C23  C   CR16   0  -0.096  -2.8937   2.8171   1.6535
 BXG  N06  N   N      1   0.329   4.1512  -1.8748   1.9670
 BXG  N22  N   N      0  -0.429  -3.9990   2.2085   1.3240
 BXG  O07  O   O      0  -0.370   3.5237  -1.7862   2.9948
 BXG  O08  O   O     -1  -0.369   5.1424  -2.5499   1.8309
 BXG  O19  O   O2     0  -0.469  -3.7101  -2.5150  -1.4907
 BXG  O25  O   O      0  -0.419   0.8986   2.4277  -0.2219
 BXG  H1   H   HNH1   0   0.432  -0.1673  -0.4434   0.4799
 BXG  H2   H   HCR6   0   0.290  -5.9913  -1.2773  -0.6796
 BXG  H3   H   HCH3   0   0.233  -5.4929  -3.5106  -1.0581
 BXG  H4   H   HCH3   0   0.233  -5.5013  -2.5576  -2.5605
 BXG  H5   H   HCH3   0   0.264  -4.5630  -4.0570  -2.4633
 BXG  H6   H   HCR6   0   0.258  -1.7081  -1.2046  -0.7457
 BXG  H7   H   HCR6   0   0.284  -0.7450   2.8784   1.7221
 BXG  H9   H   HCR6   0   0.308   4.4990  -0.4646  -2.3832
 BXG  H10  H   HCR6   0   0.316   5.3062  -1.7465  -0.4556
 BXG  H11  H   HCR6   0   0.317   1.9705  -0.3441   1.8609
 BXG  H12  H   HCR6   0   0.271  -6.0306   0.8175   0.5582
 BXG  H13  H   HCR6   0   0.267  -2.9885   3.7567   2.1868
 BXG  CL1  CL  CL     0  -0.074   2.2599   1.1962  -2.7260

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
 BXG  O19  C20  single    1.416  0.020  1.416
 BXG  O19  C18  single    1.343  0.020  1.343
 BXG  C17  C18  aromatic  1.414  0.020  1.414
 BXG  C17  C16  aromatic  1.368  0.020  1.368
 BXG  C18  C21  aromatic  1.378  0.020  1.378
 BXG  C16  C15  aromatic  1.410  0.020  1.410
 BXG  C21  C14  aromatic  1.406  0.020  1.406
 BXG  C15  C14  aromatic  1.419  0.020  1.419
 BXG  C15  N22  aromatic  1.354  0.020  1.354
 BXG  C14  C13  aromatic  1.425  0.020  1.425
 BXG  N22  C23  aromatic  1.304  0.020  1.304
 BXG  C23  C24  aromatic  1.408  0.020  1.408
 BXG  C13  C24  aromatic  1.369  0.020  1.369
 BXG  C13  N12  single    1.398  0.020  1.398
 BXG  N12  C11  single    1.358  0.020  1.358
 BXG  C02  C03  aromatic  1.387  0.020  1.387
 BXG  C02  C10  aromatic  1.394  0.020  1.394
 BXG  O25  C11  double    1.211  0.020  1.211
 BXG  C11  C10  single    1.498  0.020  1.498
 BXG  C03  C04  aromatic  1.383  0.020  1.383
 BXG  C10  C09  aromatic  1.387  0.020  1.387
 BXG  C04  C05  aromatic  1.385  0.020  1.385
 BXG  C09  C05  aromatic  1.385  0.020  1.385
 BXG  C05  N06  single    1.455  0.020  1.455
 BXG  N06  O08  single    1.207  0.020  1.207
 BXG  N06  O07  double    1.208  0.020  1.208
 BXG  N12  H1   single    0.860  0.020  1.020
 BXG  C17  H2   single    0.930  0.020  1.080
 BXG  C20  H3   single    0.970  0.020  1.090
 BXG  C20  H4   single    0.970  0.020  1.090
 BXG  C20  H5   single    0.970  0.020  1.090
 BXG  C21  H6   single    0.930  0.020  1.080
 BXG  C24  H7   single    0.930  0.020  1.080
 BXG  C03  H9   single    0.930  0.020  1.080
 BXG  C04  H10  single    0.930  0.020  1.080
 BXG  C09  H11  single    0.930  0.020  1.080
 BXG  C16  H12  single    0.930  0.020  1.080
 BXG  C23  H13  single    0.930  0.020  1.080
 BXG  C02  CL1  single    1.718  0.020  1.718

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
 BXG  C11  C10  C09  119.11  3.000
 BXG  C09  C10  C02  119.02  3.000
 BXG  C11  C10  C02  121.80  3.000
 BXG  H1   N12  C11  117.32  3.000
 BXG  H1   N12  C13  117.08  3.000
 BXG  C11  N12  C13  125.40  3.000
 BXG  C14  C13  C24  118.85  3.000
 BXG  C24  C13  N12  122.29  3.000
 BXG  C14  C13  N12  118.85  3.000
 BXG  N22  C15  C16  118.42  3.000
 BXG  N22  C15  C14  123.28  3.000
 BXG  C16  C15  C14  118.30  3.000
 BXG  H2   C17  C18  121.10  3.000
 BXG  H2   C17  C16  118.89  3.000
 BXG  C18  C17  C16  120.01  3.000
 BXG  H5   C20  H4   108.73  3.000
 BXG  H5   C20  H3   108.73  3.000
 BXG  H4   C20  H3   109.02  3.000
 BXG  H5   C20  O19  106.32  3.000
 BXG  H4   C20  O19  111.94  3.000
 BXG  H3   C20  O19  111.98  3.000
 BXG  H6   C21  C18  118.20  3.000
 BXG  H6   C21  C14  121.10  3.000
 BXG  C18  C21  C14  120.70  3.000
 BXG  H7   C24  C23  119.08  3.000
 BXG  H7   C24  C13  121.90  3.000
 BXG  C23  C24  C13  119.00  3.000
 BXG  CL1  C02  C03  118.44  3.000
 BXG  CL1  C02  C10  120.60  3.000
 BXG  C03  C02  C10  120.93  3.000
 BXG  H9   C03  C04  119.80  3.000
 BXG  H9   C03  C02  120.21  3.000
 BXG  C04  C03  C02  119.99  3.000
 BXG  H10  C04  C05  121.56  3.000
 BXG  H10  C04  C03  119.51  3.000
 BXG  C05  C04  C03  118.93  3.000
 BXG  N06  C05  C09  119.03  3.000
 BXG  N06  C05  C04  119.38  3.000
 BXG  C09  C05  C04  121.59  3.000
 BXG  H11  C09  C05  120.76  3.000
 BXG  H11  C09  C10  119.69  3.000
 BXG  C05  C09  C10  119.54  3.000
 BXG  O25  C11  N12  124.77  3.000
 BXG  O25  C11  C10  121.80  3.000
 BXG  N12  C11  C10  113.43  3.000
 BXG  C21  C14  C15  119.64  3.000
 BXG  C15  C14  C13  116.84  3.000
 BXG  C21  C14  C13  123.52  3.000
 BXG  H12  C16  C17  120.16  3.000
 BXG  H12  C16  C15  118.32  3.000
 BXG  C17  C16  C15  121.52  3.000
 BXG  O19  C18  C21  116.75  3.000
 BXG  C21  C18  C17  119.82  3.000
 BXG  O19  C18  C17  123.43  3.000
 BXG  H13  C23  N22  117.03  3.000
 BXG  H13  C23  C24  118.70  3.000
 BXG  N22  C23  C24  124.26  3.000
 BXG  O08  N06  O07  124.32  3.000
 BXG  O07  N06  C05  117.87  3.000
 BXG  O08  N06  C05  117.81  3.000
 BXG  C23  N22  C15  117.75  3.000
 BXG  C18  O19  C20  119.13  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
 BXG  CONST_01  C04  C03  C02  C10     0.00   0.0  0
 BXG  CONST_02  C04  C05  C09  C10     0.00   0.0  0
 BXG  CONST_03  C18  C21  C14  C13   180.00   0.0  0
 BXG  CONST_04  C16  C15  C14  C13   180.00   0.0  0
 BXG  CONST_05  N22  C15  C14  C13     0.00   0.0  0
 BXG  CONST_06  N22  C23  C24  C13     0.00   0.0  0
 BXG  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 BXG  CONST_08  C18  C21  C14  C15     0.00   0.0  0
 BXG  CONST_09  C24  C13  C14  C15     0.00   0.0  0
 BXG  CONST_10  C24  C23  N22  C15     0.00   0.0  0
 BXG  CONST_11  C14  C21  C18  C17     0.00   0.0  0
 BXG  CONST_12  C14  C15  C16  C17     0.00   0.0  0
 BXG  CONST_13  N22  C15  C16  C17   180.00   0.0  0
 BXG  CONST_14  C16  C17  C18  C21     0.00   0.0  0
 BXG  CONST_15  C16  C15  C14  C21     0.00   0.0  0
 BXG  CONST_16  N22  C15  C14  C21   180.00   0.0  0
 BXG  CONST_17  C24  C13  C14  C21   180.00   0.0  0
 BXG  CONST_18  C05  C04  C03  C02     0.00   0.0  0
 BXG  CONST_19  C05  C09  C10  C02     0.00   0.0  0
 BXG  CONST_20  C09  C10  C02  C03     0.00   0.0  0
 BXG  CONST_21  C09  C05  C04  C03     0.00   0.0  0
 BXG  CONST_22  C23  N22  C15  C14     0.00   0.0  0
 BXG  CONST_23  C23  C24  C13  C14     0.00   0.0  0
 BXG  CONST_24  C23  N22  C15  C16   180.00   0.0  0
 BXG  CONST_25  N06  C05  C09  C10   180.00   0.0  0
 BXG  CONST_26  C21  C14  C13  N12     0.00   0.0  0
 BXG  CONST_27  C15  C14  C13  N12   180.00   0.0  0
 BXG  CONST_28  C23  C24  C13  N12   180.00   0.0  0
 BXG  CONST_29  C11  C10  C02  C03   180.00   0.0  0
 BXG  CONST_30  N06  C05  C04  C03   180.00   0.0  0
 BXG  CONST_31  CL1  C02  C03  C04   180.00   0.0  0
 BXG  CONST_32  C11  C10  C09  C05   180.00   0.0  0
 BXG  CONST_33  CL1  C02  C10  C09   180.00   0.0  0
 BXG  CONST_34  O19  C18  C21  C14   180.00   0.0  0
 BXG  CONST_35  O19  C18  C17  C16   180.00   0.0  0
 BXG  CONST_36  H9   C03  C02  C10   180.00   0.0  0
 BXG  CONST_37  H6   C21  C14  C13     0.00   0.0  0
 BXG  CONST_38  H13  C23  C24  C13   180.00   0.0  0
 BXG  CONST_39  H2   C17  C16  C15   180.00   0.0  0
 BXG  CONST_40  H10  C04  C03  C02   180.00   0.0  0
 BXG  CONST_41  H11  C09  C10  C02   180.00   0.0  0
 BXG  CONST_42  H12  C16  C15  C14   180.00   0.0  0
 BXG  CONST_43  H7   C24  C13  C14   180.00   0.0  0
 BXG  CONST_44  C13  N12  C11  C10   180.00   0.0  0
 BXG  CONST_46  O08  N06  C05  C04     0.00   0.0  0
 BXG  CONST_47  O07  N06  C05  C04   180.00   0.0  0
 BXG  CONST_48  O08  N06  C05  C09   180.00   0.0  0
 BXG  CONST_49  O07  N06  C05  C09     0.00   0.0  0
 BXG  CONST_52  O25  C11  N12  C13     0.00   0.0  0
 BXG  Var_01    C02  C10  C11  N12   126.73  30.0  2
 BXG  Var_02    C21  C18  O19  C20  -178.78  30.0  2
 BXG  Var_03    H3   C20  O19  C18   -62.14  30.0  3

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
 BXG  plan-1  C10  0.020
 BXG  plan-1  C02  0.020
 BXG  plan-1  C03  0.020
 BXG  plan-1  C04  0.020
 BXG  plan-1  C05  0.020
 BXG  plan-1  C09  0.020
 BXG  plan-1  C11  0.020
 BXG  plan-1  N06  0.020
 BXG  plan-1  H9   0.020
 BXG  plan-1  H10  0.020
 BXG  plan-1  H11  0.020
 BXG  plan-1  CL1  0.020
 BXG  plan-2  N12  0.020
 BXG  plan-2  C13  0.020
 BXG  plan-2  C15  0.020
 BXG  plan-2  C17  0.020
 BXG  plan-2  C21  0.020
 BXG  plan-2  C24  0.020
 BXG  plan-2  C14  0.020
 BXG  plan-2  C16  0.020
 BXG  plan-2  C18  0.020
 BXG  plan-2  C23  0.020
 BXG  plan-2  N22  0.020
 BXG  plan-2  O19  0.020
 BXG  plan-2  H2   0.020
 BXG  plan-2  H6   0.020
 BXG  plan-2  H7   0.020
 BXG  plan-2  H12  0.020
 BXG  plan-2  H13  0.020
 BXG  plan-3  C10  0.020
 BXG  plan-3  N12  0.020
 BXG  plan-3  C13  0.020
 BXG  plan-3  C11  0.020
 BXG  plan-3  O25  0.020
 BXG  plan-3  H1   0.020
 BXG  plan-4  C05  0.020
 BXG  plan-4  N06  0.020
 BXG  plan-4  O07  0.020
 BXG  plan-4  O08  0.020

