# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 02:43:43 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  40  23  .  2021-08-06  2021-08-06  
;
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  -0.036   2.3287   2.2583   0.1376
 BNU  CAP  C   C      0  -0.182   0.9565   0.9636   0.2273
 BNU  CAF  C   C1     0  -0.272  -0.3445   1.3908   0.2996
 BNU  CAT  C   CR6    0  -0.141  -1.4120   0.4877   0.2441
 BNU  CAS  C   CR6    0   0.400  -2.7926   1.0055   0.3035
 BNU  OAC  O   O      0  -0.462  -2.9877   2.2106   0.4490
 BNU  CAQ  C   CR6    0  -0.380  -3.8169  -0.0107   0.1951
 BNU  CAO  C   C      0   0.403  -5.3124   0.2747   0.1918
 BNU  OAD  O   O      0  -0.605  -6.0618  -0.7197   0.2998
 BNU  OAB  O   OC    -1  -0.585  -5.6730   1.4568   0.0661
 BNU  CAH  C   CR16   0   0.009  -3.4344  -1.3147   0.0846
 BNU  NAW  N   NR6    0  -0.543  -2.1673  -1.7711   0.0420
 BNU  CAI  C   CH2    0  -0.348  -1.9371  -3.2006  -0.1667
 BNU  CAA  C   CH3    0  -0.662  -1.6111  -3.5395  -1.6117
 BNU  CAU  C   CR6    0   0.442  -1.1230  -0.8759   0.1095
 BNU  CAG  C   C1     0  -0.427   0.2106  -1.3032   0.0718
 BNU  CAR  C   C      0   0.404   1.2689  -0.4115   0.1282
 BNU  NAV  N   NT     0  -0.500   2.5932  -0.8379   0.0511
 BNU  CAL  C   CH2    0  -0.313   3.3605  -0.7710   1.2949
 BNU  CAJ  C   CH2    0  -0.318   4.8454  -0.8783   0.9829
 BNU  NAN  N   NH1    0  -0.580   5.1895  -2.0590   0.2090
 BNU  CAK  C   CH2    0  -0.315   4.3382  -2.1857  -0.9607
 BNU  CAM  C   CH2    0  -0.323   2.8489  -2.0848  -0.6519
 BNU  H1   H   H      0   0.276  -0.5739   2.4456   0.3730
 BNU  H3   H   HCR6   0   0.296  -4.1974  -2.0784   0.0236
 BNU  H4   H   HCH2   0   0.269  -1.1535  -3.5391   0.5101
 BNU  H5   H   HCH2   0   0.281  -2.8429  -3.7185   0.1426
 BNU  H6   H   HCH3   0   0.248  -1.4435  -4.6119  -1.7064
 BNU  H7   H   HCH3   0   0.242  -2.4359  -3.2659  -2.2693
 BNU  H8   H   HCH3   0   0.235  -0.7145  -3.0288  -1.9622
 BNU  H9   H   H      0   0.281   0.4373  -2.3570   0.0083
 BNU  H10  H   HCH2   0   0.250   3.1574   0.1602   1.8217
 BNU  H11  H   HCH2   0   0.221   3.0622  -1.5914   1.9665
 BNU  H12  H   HCH2   0   0.223   5.1535   0.0109   0.4241
 BNU  H13  H   HCH2   0   0.240   5.4141  -0.8853   1.9145
 BNU  H14  H   HNH1   0   0.343   5.0746  -2.8797   0.7932
 BNU  H16  H   HCH2   0   0.224   4.6021  -1.3964  -1.6709
 BNU  H17  H   HCH2   0   0.242   4.5413  -3.1405  -1.4487
 BNU  H18  H   HCH2   0   0.210   2.5391  -2.9650  -0.0652
 BNU  H19  H   HCH2   0   0.252   2.2782  -2.0946  -1.5829

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  deloc     1.250  0.020  1.250
 BNU  OAB  CAO  deloc     1.242  0.020  1.242
 BNU  CAO  CAQ  single    1.523  0.020  1.523
 BNU  CAQ  CAH  double    1.363  0.020  1.363
 BNU  CAQ  CAS  single    1.447  0.020  1.447
 BNU  OAC  CAS  double    1.229  0.020  1.229
 BNU  CAH  NAW  single    1.347  0.020  1.347
 BNU  CAS  CAT  single    1.476  0.020  1.476
 BNU  CAT  CAU  aromatic  1.400  0.020  1.400
 BNU  CAT  CAF  aromatic  1.399  0.020  1.399
 BNU  NAW  CAU  single    1.377  0.020  1.377
 BNU  NAW  CAI  single    1.463  0.020  1.463
 BNU  CAA  CAI  single    1.520  0.020  1.520
 BNU  CAU  CAG  aromatic  1.401  0.020  1.401
 BNU  CAF  CAP  aromatic  1.371  0.020  1.371
 BNU  CAG  CAR  aromatic  1.385  0.020  1.385
 BNU  CAP  CAR  aromatic  1.414  0.020  1.414
 BNU  CAP  BR   single    1.889  0.020  1.889
 BNU  CAR  NAV  single    1.393  0.020  1.393
 BNU  NAV  CAM  single    1.454  0.020  1.454
 BNU  NAV  CAL  single    1.463  0.020  1.463
 BNU  CAM  CAK  single    1.524  0.020  1.524
 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  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   120.19  3.000
 BNU  CAF  CAP  BR   118.57  3.000
 BNU  H1   CAF  CAT  118.04  3.000
 BNU  H1   CAF  CAP  120.56  3.000
 BNU  CAT  CAF  CAP  121.37  3.000
 BNU  CAU  CAT  CAS  122.59  3.000
 BNU  CAU  CAT  CAF  118.35  3.000
 BNU  CAS  CAT  CAF  119.06  3.000
 BNU  CAQ  CAS  OAC  125.80  3.000
 BNU  OAC  CAS  CAT  119.81  3.000
 BNU  CAQ  CAS  CAT  114.39  3.000
 BNU  CAH  CAQ  CAO  117.04  3.000
 BNU  CAH  CAQ  CAS  118.63  3.000
 BNU  CAO  CAQ  CAS  124.33  3.000
 BNU  OAB  CAO  OAD  126.29  3.000
 BNU  OAB  CAO  CAQ  117.63  3.000
 BNU  OAD  CAO  CAQ  116.08  3.000
 BNU  H3   CAH  NAW  115.00  3.000
 BNU  H3   CAH  CAQ  118.83  3.000
 BNU  NAW  CAH  CAQ  126.18  3.000
 BNU  CAU  NAW  CAI  121.52  3.000
 BNU  CAI  NAW  CAH  118.91  3.000
 BNU  CAU  NAW  CAH  119.43  3.000
 BNU  H5   CAI  H4   105.92  3.000
 BNU  H5   CAI  CAA  110.04  3.000
 BNU  H4   CAI  CAA  111.54  3.000
 BNU  H5   CAI  NAW  107.07  3.000
 BNU  H4   CAI  NAW  109.16  3.000
 BNU  CAA  CAI  NAW  112.80  3.000
 BNU  H8   CAA  H7   108.11  3.000
 BNU  H8   CAA  H6   107.86  3.000
 BNU  H7   CAA  H6   108.12  3.000
 BNU  H8   CAA  CAI  112.20  3.000
 BNU  H7   CAA  CAI  110.82  3.000
 BNU  H6   CAA  CAI  109.59  3.000
 BNU  CAG  CAU  NAW  121.49  3.000
 BNU  CAG  CAU  CAT  119.74  3.000
 BNU  NAW  CAU  CAT  118.76  3.000
 BNU  H9   CAG  CAR  118.06  3.000
 BNU  H9   CAG  CAU  119.94  3.000
 BNU  CAR  CAG  CAU  122.00  3.000
 BNU  NAV  CAR  CAG  121.80  3.000
 BNU  NAV  CAR  CAP  120.77  3.000
 BNU  CAG  CAR  CAP  117.40  3.000
 BNU  CAM  NAV  CAL  110.98  3.000
 BNU  CAL  NAV  CAR  115.94  3.000
 BNU  CAM  NAV  CAR  117.15  3.000
 BNU  H11  CAL  H10  106.95  3.000
 BNU  H11  CAL  CAJ  109.69  3.000
 BNU  H10  CAL  CAJ  109.97  3.000
 BNU  H11  CAL  NAV  110.02  3.000
 BNU  H10  CAL  NAV  110.65  3.000
 BNU  CAJ  CAL  NAV  109.54  3.000
 BNU  H13  CAJ  H12  107.11  3.000
 BNU  H13  CAJ  NAN  109.03  3.000
 BNU  H12  CAJ  NAN  108.76  3.000
 BNU  H13  CAJ  CAL  109.51  3.000
 BNU  H12  CAJ  CAL  108.80  3.000
 BNU  NAN  CAJ  CAL  113.44  3.000
 BNU  H14  NAN  CAK  109.08  3.000
 BNU  H14  NAN  CAJ  108.91  3.000
 BNU  CAK  NAN  CAJ  111.17  3.000
 BNU  H17  CAK  H16  107.22  3.000
 BNU  H17  CAK  CAM  109.29  3.000
 BNU  H16  CAK  CAM  108.62  3.000
 BNU  H17  CAK  NAN  109.11  3.000
 BNU  H16  CAK  NAN  108.58  3.000
 BNU  CAM  CAK  NAN  113.82  3.000
 BNU  H19  CAM  H18  107.44  3.000
 BNU  H19  CAM  CAK  109.71  3.000
 BNU  H18  CAM  CAK  109.24  3.000
 BNU  H19  CAM  NAV  109.15  3.000
 BNU  H18  CAM  NAV  112.21  3.000
 BNU  CAK  CAM  NAV  109.06  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  Var_01    CAM  NAV  CAR  CAP  -151.74  30.0  2
 BNU  Var_02    CAK  CAM  NAV  CAR   164.65  30.0  1
 BNU  Var_03    CAJ  CAL  NAV  CAR  -163.95  30.0  1
 BNU  Var_04    NAN  CAK  CAM  NAV    55.24  30.0  1
 BNU  Var_05    NAN  CAJ  CAL  NAV   -54.77  30.0  1
 BNU  Var_06    CAK  NAN  CAJ  CAL    50.48  30.0  1
 BNU  Var_07    CAM  CAK  NAN  CAJ   -50.83  30.0  1
 BNU  Var_08    OAD  CAO  CAQ  CAS  -169.30  30.0  3
 BNU  Var_09    CAA  CAI  NAW  CAH    98.55  30.0  3
 BNU  Var_10    H6   CAA  CAI  NAW   179.62  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

