# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 15:45:39 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN1C=C(C(O)=O)C(=O)c2cc(Br)c(cc12)N3CCNCC3
#
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
 BNU  BNU  '6-bromo-1-ethyl-4-oxo-7-(piperazin-1-yl)-1,4-dihydroquinoline-3-carboxylic acid'  ligand  41  23  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BNU
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
 BNU  BR   BR  BR    0  -0.022   2.2789   2.2641   0.1819
 BNU  CAP  C   CR6   0  -0.180   0.9114   0.9676   0.2586
 BNU  CAF  C   CR16  0  -0.269  -0.3916   1.3934   0.3149
 BNU  CAT  C   CR66  0  -0.127  -1.4537   0.4868   0.2460
 BNU  CAS  C   CR6   0   0.436  -2.8333   0.9998   0.2926
 BNU  OAC  O   O     0  -0.442  -3.0522   2.1983   0.4235
 BNU  CAQ  C   CR6   0  -0.362  -3.8450  -0.0313   0.1783
 BNU  CAO  C   C     0   0.533  -5.2988   0.2067   0.1836
 BNU  OAD  O   O     0  -0.460  -6.1214  -0.6847   0.1534
 BNU  OAB  O   OH1   0  -0.584  -5.6439   1.4844   0.2151
 BNU  CAH  C   CR16  0   0.052  -3.4652  -1.3442   0.0606
 BNU  NAW  N   NR6   0  -0.543  -2.2067  -1.7811   0.0318
 BNU  CAI  C   CH2   0  -0.354  -1.9586  -3.2130  -0.1699
 BNU  CAA  C   CH3   0  -0.662  -1.6028  -3.5478  -1.6075
 BNU  CAU  C   CR66  0   0.448  -1.1611  -0.8747   0.1147
 BNU  CAG  C   CR16  0  -0.425   0.1688  -1.3012   0.0930
 BNU  CAR  C   CR6   0   0.414   1.2268  -0.4067   0.1640
 BNU  NAV  N   NT    0  -0.501   2.5480  -0.8342   0.1024
 BNU  CAL  C   CH2   0  -0.315   3.3139  -0.7517   1.3470
 BNU  CAJ  C   CH2   0  -0.317   4.7998  -0.8525   1.0378
 BNU  NAN  N   NH1   0  -0.580   5.1511  -2.0370   0.2731
 BNU  CAK  C   CH2   0  -0.315   4.3033  -2.1775  -0.8972
 BNU  CAM  C   CH2   0  -0.326   2.8124  -2.0844  -0.5928
 BNU  H1   H   HCR6  0   0.284  -0.6227   2.4478   0.3847
 BNU  H2   H   HOH1  0   0.480  -6.6111   1.5457   0.2099
 BNU  H3   H   HCR6  0   0.321  -4.2204  -2.1141  -0.0186
 BNU  H4   H   HCH2  0   0.278  -1.1855  -3.5368   0.5251
 BNU  H5   H   HCH2  0   0.289  -2.8652  -3.7371   0.1248
 BNU  H6   H   HCH3  0   0.254  -1.4204  -4.6182  -1.6933
 BNU  H7   H   HCH3  0   0.246  -2.4197  -3.2881  -2.2801
 BNU  H8   H   HCH3  0   0.239  -0.7064  -3.0281  -1.9442
 BNU  H9   H   HCR6  0   0.290   0.3990  -2.3541   0.0331
 BNU  H10  H   HCH2  0   0.252   3.1028   0.1806   1.8680
 BNU  H11  H   HCH2  0   0.225   3.0194  -1.5700   2.0223
 BNU  H12  H   HCH2  0   0.224   5.1047   0.0344   0.4736
 BNU  H13  H   HCH2  0   0.242   5.3663  -0.8501   1.9706
 BNU  H14  H   HNH1  0   0.343   5.0408  -2.8543   0.8627
 BNU  H16  H   HCH2  0   0.225   4.5635  -1.3921  -1.6130
 BNU  H17  H   HCH2  0   0.243   4.5131  -3.1348  -1.3773
 BNU  H18  H   HCH2  0   0.215   2.5053  -2.9618  -0.0010
 BNU  H19  H   HCH2  0   0.254   2.2453  -2.1020  -1.5258

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
 BNU  OAD  CAO  double    1.213  0.020  1.213
 BNU  OAB  CAO  single    1.324  0.020  1.324
 BNU  CAO  CAQ  single    1.473  0.020  1.473
 BNU  CAQ  CAH  double    1.372  0.020  1.372
 BNU  CAQ  CAS  single    1.449  0.020  1.449
 BNU  OAC  CAS  double    1.225  0.020  1.225
 BNU  CAH  NAW  single    1.333  0.020  1.333
 BNU  CAS  CAT  single    1.473  0.020  1.473
 BNU  CAT  CAU  aromatic  1.399  0.020  1.399
 BNU  CAT  CAF  aromatic  1.398  0.020  1.398
 BNU  NAW  CAU  single    1.386  0.020  1.386
 BNU  NAW  CAI  single    1.467  0.020  1.467
 BNU  CAA  CAI  single    1.518  0.020  1.518
 BNU  CAU  CAG  aromatic  1.397  0.020  1.397
 BNU  CAF  CAP  aromatic  1.372  0.020  1.372
 BNU  CAG  CAR  aromatic  1.387  0.020  1.387
 BNU  CAP  CAR  aromatic  1.413  0.020  1.413
 BNU  CAP  BR   single    1.886  0.020  1.886
 BNU  CAR  NAV  single    1.390  0.020  1.390
 BNU  NAV  CAM  single    1.455  0.020  1.455
 BNU  NAV  CAL  single    1.464  0.020  1.464
 BNU  CAM  CAK  single    1.525  0.020  1.525
 BNU  CAK  NAN  single    1.452  0.020  1.452
 BNU  CAL  CAJ  single    1.521  0.020  1.521
 BNU  CAJ  NAN  single    1.453  0.020  1.453
 BNU  CAF  H1   single    0.930  0.020  1.080
 BNU  OAB  H2   single    0.850  0.020  0.980
 BNU  CAH  H3   single    0.930  0.020  1.080
 BNU  CAI  H4   single    0.970  0.020  1.090
 BNU  CAI  H5   single    0.970  0.020  1.090
 BNU  CAA  H6   single    0.970  0.020  1.090
 BNU  CAA  H7   single    0.970  0.020  1.090
 BNU  CAA  H8   single    0.970  0.020  1.090
 BNU  CAG  H9   single    0.930  0.020  1.080
 BNU  CAL  H10  single    0.970  0.020  1.090
 BNU  CAL  H11  single    0.970  0.020  1.090
 BNU  CAJ  H12  single    0.970  0.020  1.090
 BNU  CAJ  H13  single    0.970  0.020  1.090
 BNU  NAN  H14  single    0.890  0.020  1.040
 BNU  CAK  H16  single    0.970  0.020  1.090
 BNU  CAK  H17  single    0.970  0.020  1.090
 BNU  CAM  H18  single    0.970  0.020  1.090
 BNU  CAM  H19  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
 BNU  CAR  CAP  CAF  121.10  3.000
 BNU  CAR  CAP  BR   120.26  3.000
 BNU  CAF  CAP  BR   118.49  3.000
 BNU  H1   CAF  CAT  118.22  3.000
 BNU  H1   CAF  CAP  120.54  3.000
 BNU  CAT  CAF  CAP  121.21  3.000
 BNU  CAU  CAT  CAS  122.55  3.000
 BNU  CAU  CAT  CAF  118.48  3.000
 BNU  CAS  CAT  CAF  118.96  3.000
 BNU  CAQ  CAS  OAC  125.43  3.000
 BNU  OAC  CAS  CAT  120.76  3.000
 BNU  CAQ  CAS  CAT  113.81  3.000
 BNU  CAH  CAQ  CAO  115.35  3.000
 BNU  CAH  CAQ  CAS  119.64  3.000
 BNU  CAO  CAQ  CAS  125.01  3.000
 BNU  OAB  CAO  OAD  122.20  3.000
 BNU  OAB  CAO  CAQ  114.41  3.000
 BNU  OAD  CAO  CAQ  123.39  3.000
 BNU  H2   OAB  CAO  108.73  3.000
 BNU  H3   CAH  NAW  115.12  3.000
 BNU  H3   CAH  CAQ  119.62  3.000
 BNU  NAW  CAH  CAQ  125.25  3.000
 BNU  CAU  NAW  CAI  121.25  3.000
 BNU  CAI  NAW  CAH  118.86  3.000
 BNU  CAU  NAW  CAH  119.78  3.000
 BNU  H5   CAI  H4   106.00  3.000
 BNU  H5   CAI  CAA  110.22  3.000
 BNU  H4   CAI  CAA  111.87  3.000
 BNU  H5   CAI  NAW  106.98  3.000
 BNU  H4   CAI  NAW  108.81  3.000
 BNU  CAA  CAI  NAW  112.64  3.000
 BNU  H8   CAA  H7   108.20  3.000
 BNU  H8   CAA  H6   107.85  3.000
 BNU  H7   CAA  H6   108.13  3.000
 BNU  H8   CAA  CAI  112.35  3.000
 BNU  H7   CAA  CAI  110.87  3.000
 BNU  H6   CAA  CAI  109.30  3.000
 BNU  CAG  CAU  NAW  121.17  3.000
 BNU  CAG  CAU  CAT  119.86  3.000
 BNU  NAW  CAU  CAT  118.96  3.000
 BNU  H9   CAG  CAR  117.98  3.000
 BNU  H9   CAG  CAU  120.12  3.000
 BNU  CAR  CAG  CAU  121.90  3.000
 BNU  NAV  CAR  CAG  121.62  3.000
 BNU  NAV  CAR  CAP  120.95  3.000
 BNU  CAG  CAR  CAP  117.40  3.000
 BNU  CAM  NAV  CAL  111.08  3.000
 BNU  CAL  NAV  CAR  116.25  3.000
 BNU  CAM  NAV  CAR  117.28  3.000
 BNU  H11  CAL  H10  106.92  3.000
 BNU  H11  CAL  CAJ  109.68  3.000
 BNU  H10  CAL  CAJ  110.09  3.000
 BNU  H11  CAL  NAV  109.85  3.000
 BNU  H10  CAL  NAV  110.71  3.000
 BNU  CAJ  CAL  NAV  109.55  3.000
 BNU  H13  CAJ  H12  107.11  3.000
 BNU  H13  CAJ  NAN  109.04  3.000
 BNU  H12  CAJ  NAN  108.78  3.000
 BNU  H13  CAJ  CAL  109.46  3.000
 BNU  H12  CAJ  CAL  108.86  3.000
 BNU  NAN  CAJ  CAL  113.40  3.000
 BNU  H14  NAN  CAK  109.10  3.000
 BNU  H14  NAN  CAJ  108.96  3.000
 BNU  CAK  NAN  CAJ  111.22  3.000
 BNU  H17  CAK  H16  107.23  3.000
 BNU  H17  CAK  CAM  109.24  3.000
 BNU  H16  CAK  CAM  108.63  3.000
 BNU  H17  CAK  NAN  109.10  3.000
 BNU  H16  CAK  NAN  108.60  3.000
 BNU  CAM  CAK  NAN  113.84  3.000
 BNU  H19  CAM  H18  107.53  3.000
 BNU  H19  CAM  CAK  109.65  3.000
 BNU  H18  CAM  CAK  109.33  3.000
 BNU  H19  CAM  NAV  109.14  3.000
 BNU  H18  CAM  NAV  112.15  3.000
 BNU  CAK  CAM  NAV  109.01  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
 BNU  CONST_01  CAU  CAT  CAF  CAP     0.00   0.0  0
 BNU  CONST_02  CAU  CAG  CAR  CAP     0.00   0.0  0
 BNU  CONST_03  CAG  CAU  CAT  CAF     0.00   0.0  0
 BNU  CONST_04  CAG  CAR  CAP  CAF     0.00   0.0  0
 BNU  CONST_05  CAR  CAG  CAU  CAT     0.00   0.0  0
 BNU  CONST_06  CAR  CAP  CAF  CAT     0.00   0.0  0
 BNU  CONST_07  NAV  CAR  CAP  CAF   180.00   0.0  0
 BNU  CONST_08  NAV  CAR  CAG  CAU   180.00   0.0  0
 BNU  CONST_09  CAT  CAF  CAP  BR    180.00   0.0  0
 BNU  CONST_10  CAG  CAR  CAP  BR    180.00   0.0  0
 BNU  CONST_11  NAV  CAR  CAP  BR      0.00   0.0  0
 BNU  CONST_12  H9   CAG  CAR  CAP   180.00   0.0  0
 BNU  CONST_13  H1   CAF  CAT  CAS     0.00   0.0  0
 BNU  CONST_14  H2   OAB  CAO  CAQ   180.00   0.0  0
 BNU  Var_01    CAM  NAV  CAR  CAP  -151.93  30.0  2
 BNU  Var_02    CAK  CAM  NAV  CAR   164.03  30.0  1
 BNU  Var_03    CAJ  CAL  NAV  CAR  -163.39  30.0  1
 BNU  Var_04    NAN  CAK  CAM  NAV    55.17  30.0  1
 BNU  Var_05    NAN  CAJ  CAL  NAV   -54.69  30.0  1
 BNU  Var_06    CAK  NAN  CAJ  CAL    50.52  30.0  1
 BNU  Var_07    CAM  CAK  NAN  CAJ   -50.91  30.0  1
 BNU  Var_08    OAD  CAO  CAQ  CAS  -176.18  30.0  2
 BNU  Var_09    CAA  CAI  NAW  CAH    99.13  30.0  3
 BNU  Var_10    H6   CAA  CAI  NAW   179.41  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
 BNU  plan-1  BR   0.020
 BNU  plan-1  CAP  0.020
 BNU  plan-1  CAF  0.020
 BNU  plan-1  CAT  0.020
 BNU  plan-1  CAS  0.020
 BNU  plan-1  OAC  0.020
 BNU  plan-1  CAQ  0.020
 BNU  plan-1  CAO  0.020
 BNU  plan-1  CAH  0.020
 BNU  plan-1  NAW  0.020
 BNU  plan-1  CAI  0.020
 BNU  plan-1  CAU  0.020
 BNU  plan-1  CAG  0.020
 BNU  plan-1  CAR  0.020
 BNU  plan-1  NAV  0.020
 BNU  plan-1  H1   0.020
 BNU  plan-1  H3   0.020
 BNU  plan-1  H9   0.020
 BNU  plan-2  CAQ  0.020
 BNU  plan-2  CAO  0.020
 BNU  plan-2  OAD  0.020
 BNU  plan-2  OAB  0.020
 BNU  plan-2  H2   0.020

