# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:50:11 2021
#   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  30  19  .  2022-08-10  2022-11-17
;
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   0.541  32.9378  22.5801  -1.9455
 PW8  C03   C   CH2   0  -0.555  34.4018  22.7775  -2.2340
 PW8  C04   C   CH2   0  -0.612  34.9948  24.0344  -1.6126
 PW8  C05   C   C     0   0.563  36.4415  24.2415  -2.0141
 PW8  C10   C   CR6   0  -0.202  40.2675  28.9380  -1.1704
 PW8  C13   C   CR16  0  -0.267  42.5610  28.3979  -1.6909
 PW8  C14   C   CR16  0  -0.296  42.2289  27.0905  -1.9032
 PW8  C07   C   CR6   0   0.525  38.3292  25.7562  -1.4944
 PW8  C08   C   CR16  0  -0.478  38.5639  27.0924  -1.2655
 PW8  C09   C   CR66  0   0.333  39.8742  27.5903  -1.3816
 PW8  C12   C   CR16  0  -0.222  41.5696  29.3300  -1.3216
 PW8  C15   C   CR66  0  -0.025  40.8903  26.6738  -1.7542
 PW8  C16   C   CR16  0  -0.085  40.5079  25.3307  -1.9623
 PW8  N06   N   NH1   0  -0.736  37.0370  25.2623  -1.3272
 PW8  N17   N   N     0  -0.411  39.2924  24.8801  -1.8310
 PW8  O01   O   OH1   0  -0.590  32.6198  22.8537  -0.6853
 PW8  O18   O   O     0  -0.446  36.9962  23.5820  -2.8658
 PW8  O19   O   O     0  -0.447  32.1337  22.1859  -2.7537
 PW8  H031  H   HCH2  0   0.275  34.5279  22.7801  -3.3151
 PW8  H032  H   HCH2  0   0.288  34.9267  21.8936  -1.8583
 PW8  H041  H   HCH2  0   0.286  34.9310  24.0034  -0.5231
 PW8  H042  H   HCH2  0   0.294  34.4310  24.9191  -1.9258
 PW8  H131  H   HCR6  0   0.276  43.5827  28.7343  -1.8017
 PW8  H141  H   HCR6  0   0.271  42.9815  26.3644  -2.1845
 PW8  H081  H   HCR6  0   0.280  37.7377  27.7409  -1.0066
 PW8  H121  H   HCR6  0   0.290  41.8549  30.3606  -1.1569
 PW8  H161  H   HCR6  0   0.277  41.2709  24.6082  -2.2375
 PW8  H061  H   HNH1  0   0.423  36.4326  25.8182  -0.7408
 PW8  H1    H   HOH1  0   0.483  31.6752  22.6926  -0.5395
 PW8  BR1   BR  BR    0  -0.029  38.9846  30.2282  -0.6698

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    1.212  0.020  1.212
 PW8  C16  N17   aromatic  1.303  0.020  1.303
 PW8  C16  C15   aromatic  1.412  0.020  1.412
 PW8  C05  C04   single    1.516  0.020  1.516
 PW8  C05  N06   single    1.367  0.020  1.367
 PW8  N17  C07   aromatic  1.345  0.020  1.345
 PW8  C04  C03   single    1.522  0.020  1.522
 PW8  C14  C15   aromatic  1.410  0.020  1.410
 PW8  C14  C13   aromatic  1.366  0.020  1.366
 PW8  C15  C09   aromatic  1.418  0.020  1.418
 PW8  O19  C02   double    1.206  0.020  1.206
 PW8  C03  C02   single    1.505  0.020  1.505
 PW8  C07  N06   single    1.394  0.020  1.394
 PW8  C07  C08   aromatic  1.376  0.020  1.376
 PW8  C13  C12   aromatic  1.410  0.020  1.410
 PW8  C02  O01   single    1.328  0.020  1.328
 PW8  C09  C08   aromatic  1.407  0.020  1.407
 PW8  C09  C10   aromatic  1.420  0.020  1.420
 PW8  C12  C10   aromatic  1.368  0.020  1.368
 PW8  C10  BR1   single    1.887  0.020  1.887
 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
 PW8  O01  H1    single    0.850  0.020  0.980

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   122.92  3.000
 PW8  O01   C02  C03   112.81  3.000
 PW8  O19   C02  C03   124.25  3.000
 PW8  H032  C03  H031  106.69  3.000
 PW8  H032  C03  C04   109.87  3.000
 PW8  H031  C03  C04   111.00  3.000
 PW8  H032  C03  C02   107.15  3.000
 PW8  H031  C03  C02   107.66  3.000
 PW8  C04   C03  C02   114.14  3.000
 PW8  H042  C04  H041  106.16  3.000
 PW8  H042  C04  C05   107.78  3.000
 PW8  H041  C04  C05   108.91  3.000
 PW8  H042  C04  C03   110.48  3.000
 PW8  H041  C04  C03   111.17  3.000
 PW8  C05   C04  C03   112.12  3.000
 PW8  O18   C05  N06   124.08  3.000
 PW8  N06   C05  C04   112.63  3.000
 PW8  O18   C05  C04   123.29  3.000
 PW8  BR1   C10  C12   118.71  3.000
 PW8  BR1   C10  C09   120.01  3.000
 PW8  C12   C10  C09   121.27  3.000
 PW8  H131  C13  C12   119.05  3.000
 PW8  H131  C13  C14   120.78  3.000
 PW8  C12   C13  C14   120.17  3.000
 PW8  H141  C14  C15   119.29  3.000
 PW8  H141  C14  C13   120.88  3.000
 PW8  C15   C14  C13   119.83  3.000
 PW8  N17   C07  N06   117.60  3.000
 PW8  N06   C07  C08   118.84  3.000
 PW8  N17   C07  C08   123.52  3.000
 PW8  H081  C08  C09   121.27  3.000
 PW8  H081  C08  C07   119.46  3.000
 PW8  C09   C08  C07   119.27  3.000
 PW8  C15   C09  C08   117.41  3.000
 PW8  C08   C09  C10   125.57  3.000
 PW8  C15   C09  C10   117.01  3.000
 PW8  H121  C12  C13   118.95  3.000
 PW8  H121  C12  C10   120.47  3.000
 PW8  C13   C12  C10   120.58  3.000
 PW8  C16   C15  C09   117.35  3.000
 PW8  C09   C15  C14   121.13  3.000
 PW8  C16   C15  C14   121.51  3.000
 PW8  H161  C16  N17   116.80  3.000
 PW8  H161  C16  C15   118.67  3.000
 PW8  N17   C16  C15   124.52  3.000
 PW8  H061  N06  C07   115.46  3.000
 PW8  H061  N06  C05   116.27  3.000
 PW8  C07   N06  C05   127.47  3.000
 PW8  C16   N17  C07   117.91  3.000
 PW8  H1    O01  C02   109.99  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  CONST_34  H1    O01  C02  C03   180.00   0.0  0
 PW8  Var_01    C05   C04  C03  C02  -175.83  30.0  1
 PW8  Var_02    O18   C05  C04  C03     9.11  30.0  2
 PW8  Var_03    O19   C02  C03  C04   139.40  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
 PW8  plan-3  H1    0.020

