# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 10:15:04 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: 4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCC(=O)Nc1cc2c(Br)cccc2cn1
#
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
 PW8  PW8  '4-[(5-bromanylisoquinolin-3-yl)amino]-4-oxidanylidene-butanoic acid'  ligand  29  19  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PW8
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
 PW8  C02   C   C      0   0.418  33.3607  22.4288  -1.1839
 PW8  C03   C   CH2    0  -0.581  34.7722  22.8394  -1.6581
 PW8  C04   C   CH2    0  -0.563  34.8430  24.2089  -2.3314
 PW8  C05   C   C      0   0.512  36.2623  24.5202  -2.7420
 PW8  C10   C   CR6    0  -0.202  40.3038  28.6778  -0.6854
 PW8  C13   C   CR16   0  -0.267  42.5610  28.2517  -1.4257
 PW8  C14   C   CR16   0  -0.295  42.1702  27.0860  -2.0191
 PW8  C07   C   CR6    0   0.536  38.2240  25.8204  -1.9162
 PW8  C08   C   CR16   0  -0.488  38.5229  27.0125  -1.2930
 PW8  C09   C   CR66   0   0.336  39.8491  27.4767  -1.2914
 PW8  C12   C   CR16   0  -0.222  41.6171  29.0543  -0.7518
 PW8  C15   C   CR66   0  -0.028  40.8191  26.6872  -1.9606
 PW8  C16   C   CR16   0  -0.087  40.3766  25.4867  -2.5555
 PW8  N06   N   NH1    0  -0.726  36.9128  25.3588  -1.8716
 PW8  N17   N   N      0  -0.410  39.1462  25.0584  -2.5311
 PW8  O01   O   OC    -1  -0.598  32.4543  23.2785  -1.2731
 PW8  O18   O   O      0  -0.447  36.7746  24.0412  -3.7327
 PW8  O19   O   O      0  -0.616  33.2641  21.2694  -0.7355
 PW8  H031  H   HCH2   0   0.231  35.1524  22.0715  -2.3374
 PW8  H032  H   HCH2   0   0.233  35.4400  22.8196  -0.7898
 PW8  H041  H   HCH2   0   0.241  34.4428  24.9709  -1.6614
 PW8  H042  H   HCH2   0   0.253  34.2232  24.2143  -3.2291
 PW8  H131  H   HCR6   0   0.273  43.5926  28.5736  -1.4619
 PW8  H141  H   HCR6   0   0.270  42.8843  26.4585  -2.5379
 PW8  H081  H   HCR6   0   0.278  37.7319  27.5781  -0.8194
 PW8  H121  H   HCR6   0   0.288  41.9489  29.9729  -0.2861
 PW8  H161  H   HCR6   0   0.275  41.1035  24.8584  -3.0627
 PW8  H061  H   HNH1   0   0.418  36.3343  25.7940  -1.1694
 PW8  BR1   BR  BR     0  -0.031  39.0871  29.7885   0.2371

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
 PW8  O18  C05   double    1.214  0.020  1.214
 PW8  C16  N17   aromatic  1.303  0.020  1.303
 PW8  C16  C15   aromatic  1.411  0.020  1.411
 PW8  C05  C04   single    1.510  0.020  1.510
 PW8  C05  N06   single    1.373  0.020  1.373
 PW8  N17  C07   aromatic  1.345  0.020  1.345
 PW8  C04  C03   single    1.528  0.020  1.528
 PW8  C14  C15   aromatic  1.410  0.020  1.410
 PW8  C14  C13   aromatic  1.365  0.020  1.365
 PW8  C15  C09   aromatic  1.418  0.020  1.418
 PW8  O19  C02   deloc     1.247  0.020  1.247
 PW8  C03  C02   single    1.545  0.020  1.545
 PW8  C07  N06   single    1.391  0.020  1.391
 PW8  C07  C08   aromatic  1.378  0.020  1.378
 PW8  C13  C12   aromatic  1.410  0.020  1.410
 PW8  C02  O01   deloc     1.246  0.020  1.246
 PW8  C09  C08   aromatic  1.405  0.020  1.405
 PW8  C09  C10   aromatic  1.420  0.020  1.420
 PW8  C12  C10   aromatic  1.368  0.020  1.368
 PW8  C10  BR1   single    1.888  0.020  1.888
 PW8  C03  H031  single    0.970  0.020  1.090
 PW8  C03  H032  single    0.970  0.020  1.090
 PW8  C04  H041  single    0.970  0.020  1.090
 PW8  C04  H042  single    0.970  0.020  1.090
 PW8  C13  H131  single    0.930  0.020  1.080
 PW8  C14  H141  single    0.930  0.020  1.080
 PW8  C08  H081  single    0.930  0.020  1.080
 PW8  C12  H121  single    0.930  0.020  1.080
 PW8  C16  H161  single    0.930  0.020  1.080
 PW8  N06  H061  single    0.860  0.020  1.020

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
 PW8  O19   C02  O01   127.14  3.000
 PW8  O01   C02  C03   117.49  3.000
 PW8  O19   C02  C03   115.36  3.000
 PW8  H032  C03  H031  105.53  3.000
 PW8  H032  C03  C04   109.71  3.000
 PW8  H031  C03  C04   109.85  3.000
 PW8  H032  C03  C02   107.99  3.000
 PW8  H031  C03  C02   108.77  3.000
 PW8  C04   C03  C02   114.58  3.000
 PW8  H042  C04  H041  107.07  3.000
 PW8  H042  C04  C05   108.01  3.000
 PW8  H041  C04  C05   111.58  3.000
 PW8  H042  C04  C03   109.92  3.000
 PW8  H041  C04  C03   109.79  3.000
 PW8  C05   C04  C03   110.38  3.000
 PW8  O18   C05  N06   123.96  3.000
 PW8  N06   C05  C04   113.51  3.000
 PW8  O18   C05  C04   122.50  3.000
 PW8  BR1   C10  C12   118.72  3.000
 PW8  BR1   C10  C09   119.98  3.000
 PW8  C12   C10  C09   121.30  3.000
 PW8  H131  C13  C12   119.02  3.000
 PW8  H131  C13  C14   120.85  3.000
 PW8  C12   C13  C14   120.14  3.000
 PW8  H141  C14  C15   119.19  3.000
 PW8  H141  C14  C13   120.95  3.000
 PW8  C15   C14  C13   119.86  3.000
 PW8  N17   C07  N06   118.24  3.000
 PW8  N06   C07  C08   118.49  3.000
 PW8  N17   C07  C08   123.24  3.000
 PW8  H081  C08  C09   121.13  3.000
 PW8  H081  C08  C07   119.46  3.000
 PW8  C09   C08  C07   119.41  3.000
 PW8  C15   C09  C08   117.46  3.000
 PW8  C08   C09  C10   125.60  3.000
 PW8  C15   C09  C10   116.95  3.000
 PW8  H121  C12  C13   118.92  3.000
 PW8  H121  C12  C10   120.48  3.000
 PW8  C13   C12  C10   120.61  3.000
 PW8  C16   C15  C09   117.26  3.000
 PW8  C09   C15  C14   121.16  3.000
 PW8  C16   C15  C14   121.58  3.000
 PW8  H161  C16  N17   116.78  3.000
 PW8  H161  C16  C15   118.62  3.000
 PW8  N17   C16  C15   124.60  3.000
 PW8  H061  N06  C07   114.84  3.000
 PW8  H061  N06  C05   115.67  3.000
 PW8  C07   N06  C05   128.99  3.000
 PW8  C16   N17  C07   118.02  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
 PW8  CONST_01  C16   C15  C09  C10  180.00   0.0  0
 PW8  CONST_02  C14   C15  C09  C10    0.00   0.0  0
 PW8  CONST_03  C07   C08  C09  C10  180.00   0.0  0
 PW8  CONST_04  C14   C13  C12  C10    0.00   0.0  0
 PW8  CONST_05  C16   C15  C14  C13  180.00   0.0  0
 PW8  CONST_06  C09   C15  C14  C13    0.00   0.0  0
 PW8  CONST_07  C09   C10  C12  C13    0.00   0.0  0
 PW8  CONST_08  N17   C16  C15  C14  180.00   0.0  0
 PW8  CONST_09  C08   C09  C15  C14  180.00   0.0  0
 PW8  CONST_10  C15   C16  N17  C07    0.00   0.0  0
 PW8  CONST_11  C15   C09  C08  C07    0.00   0.0  0
 PW8  CONST_12  C16   N17  C07  C08    0.00   0.0  0
 PW8  CONST_13  C16   C15  C09  C08    0.00   0.0  0
 PW8  CONST_14  C12   C10  C09  C08  180.00   0.0  0
 PW8  CONST_15  N17   C16  C15  C09    0.00   0.0  0
 PW8  CONST_16  N17   C07  C08  C09    0.00   0.0  0
 PW8  CONST_17  C15   C14  C13  C12    0.00   0.0  0
 PW8  CONST_18  C15   C09  C10  C12    0.00   0.0  0
 PW8  CONST_19  BR1   C10  C12  C13  180.00   0.0  0
 PW8  CONST_20  BR1   C10  C09  C08    0.00   0.0  0
 PW8  CONST_21  N06   C07  C08  C09  180.00   0.0  0
 PW8  CONST_22  BR1   C10  C09  C15  180.00   0.0  0
 PW8  CONST_23  N06   C07  N17  C16  180.00   0.0  0
 PW8  CONST_24  H081  C08  C09  C10    0.00   0.0  0
 PW8  CONST_25  H131  C13  C12  C10  180.00   0.0  0
 PW8  CONST_26  H161  C16  C15  C14    0.00   0.0  0
 PW8  CONST_27  H121  C12  C13  C14  180.00   0.0  0
 PW8  CONST_28  H141  C14  C15  C09  180.00   0.0  0
 PW8  CONST_32  C07   N06  C05  C04  180.00   0.0  0
 PW8  CONST_33  O18   C05  N06  C07    0.00   0.0  0
 PW8  Var_01    C05   C04  C03  C02  179.38  30.0  1
 PW8  Var_02    O18   C05  C04  C03   78.20  30.0  2
 PW8  Var_03    O19   C02  C03  C04  174.18  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
 PW8  plan-1  C10   0.020
 PW8  plan-1  C13   0.020
 PW8  plan-1  C14   0.020
 PW8  plan-1  C07   0.020
 PW8  plan-1  C08   0.020
 PW8  plan-1  C09   0.020
 PW8  plan-1  C12   0.020
 PW8  plan-1  C15   0.020
 PW8  plan-1  C16   0.020
 PW8  plan-1  N06   0.020
 PW8  plan-1  N17   0.020
 PW8  plan-1  H131  0.020
 PW8  plan-1  H141  0.020
 PW8  plan-1  H081  0.020
 PW8  plan-1  H121  0.020
 PW8  plan-1  H161  0.020
 PW8  plan-1  BR1   0.020
 PW8  plan-2  C04   0.020
 PW8  plan-2  C05   0.020
 PW8  plan-2  C07   0.020
 PW8  plan-2  N06   0.020
 PW8  plan-2  O18   0.020
 PW8  plan-2  H061  0.020
 PW8  plan-3  C02   0.020
 PW8  plan-3  C03   0.020
 PW8  plan-3  O01   0.020
 PW8  plan-3  O19   0.020

