# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 08:16:29 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)NCCNc1nonc1C(/Nc2ccc(F)c(Br)c2)=N/O
#
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
 BBJ  BBJ  N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide  ligand  38  25  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BBJ
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
 BBJ  C5   C   CR16  0  -0.295   4.1840  -2.2841  -0.5656
 BBJ  C4   C   CR16  0  -0.403   5.3562  -1.5488  -0.5766
 BBJ  C2   C   CR6   0  -0.303   4.1760   0.3315   0.3385
 BBJ  C1   C   CR16  0  -0.246   3.0078  -0.4128   0.3840
 BBJ  C6   C   CR6   0   0.339   3.0011  -1.7209  -0.0932
 BBJ  C10  C   C     0   0.415   0.5582  -2.0396  -0.1501
 BBJ  O16  O   O     0  -0.224   0.4021   0.4825  -2.5983
 BBJ  C3   C   CR6   0   0.581   5.3431  -0.2396  -0.1392
 BBJ  F7   F   F     0  -0.296   6.4693   0.4788  -0.1733
 BBJ  BR8  BR  BR    0  -0.005   4.1948   2.1047   0.9523
 BBJ  N9   N   NH1   0  -0.757   1.8428  -2.5030  -0.0735
 BBJ  N11  N   N     0  -0.202  -0.4507  -2.5582   0.4452
 BBJ  O12  O   OH1   0  -0.547  -0.1019  -3.5841   1.2681
 BBJ  C13  C   CR5   0   0.099   0.2298  -0.9389  -1.0535
 BBJ  C14  C   CR5   0   0.446  -0.9763  -0.1554  -1.1117
 BBJ  N15  N   N     0  -0.207  -0.8278   0.7205  -2.0659
 BBJ  N17  N   N     0  -0.102   1.0225  -0.5144  -1.9818
 BBJ  N18  N   NH1   0  -0.694  -2.0843  -0.2886  -0.3674
 BBJ  C19  C   CH2   0  -0.267  -3.1463   0.6886  -0.4097
 BBJ  C20  C   CH2   0  -0.319  -4.3931   0.1041   0.2354
 BBJ  N21  N   NC1   0  -0.742  -5.4417   1.1158   0.2299
 BBJ  S22  S   S     0   1.487  -7.0215   0.6862   0.1588
 BBJ  O23  O   OS    0  -0.667  -7.7972   1.8989  -0.0071
 BBJ  O24  O   OS    0  -0.660  -7.1223  -0.3642  -0.8393
 BBJ  N25  N   NC2   0  -0.896  -7.3730   0.1381   1.6831
 BBJ  H1   H   HCR6  0   0.288   4.1885  -3.3021  -0.9326
 BBJ  H2   H   HCR6  0   0.295   6.2769  -1.9842  -0.9417
 BBJ  H3   H   HCR6  0   0.300   2.1107   0.0230   0.8037
 BBJ  H5   H   HOH1  0   0.486  -0.9406  -3.9187   1.6038
 BBJ  H6   H   HNH1  0   0.406  -2.0106  -0.9002   0.4308
 BBJ  H7   H   HCH2  0   0.243  -2.8560   1.6173   0.0954
 BBJ  H8   H   HCH2  0   0.256  -3.3680   0.9379  -1.4481
 BBJ  H9   H   HCH2  0   0.275  -4.7214  -0.7596  -0.3404
 BBJ  H10  H   HCH2  0   0.254  -4.1726  -0.2348   1.2526
 BBJ  H11  H   HNC1  0   0.418  -5.2886   1.8697   0.8913
 BBJ  H12  H   HNC2  0   0.411  -6.9798  -0.7794   1.8691
 BBJ  H13  H   HNC2  0   0.416  -8.3749   0.1154   1.8462
 BBJ  H14  H   HNH1  0   0.414   1.9514  -3.4477   0.2648

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
 BBJ  F7   C3   single    1.336  0.020  1.336
 BBJ  C4   C3   aromatic  1.380  0.020  1.380
 BBJ  C4   C5   aromatic  1.384  0.020  1.384
 BBJ  C3   C2   aromatic  1.384  0.020  1.384
 BBJ  C5   C6   aromatic  1.393  0.020  1.393
 BBJ  C2   BR8  single    1.877  0.020  1.877
 BBJ  C2   C1   aromatic  1.386  0.020  1.386
 BBJ  C6   C1   aromatic  1.392  0.020  1.392
 BBJ  C6   N9   single    1.398  0.020  1.398
 BBJ  N9   C10  single    1.368  0.020  1.368
 BBJ  O12  N11  single    1.361  0.020  1.361
 BBJ  C10  N11  double    1.281  0.020  1.281
 BBJ  C10  C13  single    1.461  0.020  1.461
 BBJ  C13  N17  aromatic  1.292  0.020  1.292
 BBJ  C13  C14  aromatic  1.439  0.020  1.439
 BBJ  N17  O16  aromatic  1.326  0.020  1.326
 BBJ  C14  N18  single    1.341  0.020  1.341
 BBJ  C14  N15  aromatic  1.304  0.020  1.304
 BBJ  N18  C19  single    1.444  0.020  1.444
 BBJ  O16  N15  aromatic  1.361  0.020  1.361
 BBJ  C19  C20  single    1.521  0.020  1.521
 BBJ  C20  N21  single    1.457  0.020  1.457
 BBJ  N21  S22  single    1.639  0.020  1.639
 BBJ  O24  S22  double    1.453  0.020  1.453
 BBJ  S22  N25  single    1.658  0.020  1.658
 BBJ  S22  O23  double    1.449  0.020  1.449
 BBJ  C5   H1   single    0.930  0.020  1.080
 BBJ  C4   H2   single    0.930  0.020  1.080
 BBJ  C1   H3   single    0.930  0.020  1.080
 BBJ  O12  H5   single    0.850  0.020  0.980
 BBJ  N18  H6   single    0.890  0.020  1.040
 BBJ  C19  H7   single    0.970  0.020  1.090
 BBJ  C19  H8   single    0.970  0.020  1.090
 BBJ  C20  H9   single    0.970  0.020  1.090
 BBJ  C20  H10  single    0.970  0.020  1.090
 BBJ  N21  H11  single    0.890  0.020  1.040
 BBJ  N25  H12  single    0.890  0.020  1.040
 BBJ  N25  H13  single    0.890  0.020  1.040
 BBJ  N9   H14  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
 BBJ  H1   C5   C6   119.93  3.000
 BBJ  H1   C5   C4   119.59  3.000
 BBJ  C6   C5   C4   120.48  3.000
 BBJ  H2   C4   C3   119.78  3.000
 BBJ  H2   C4   C5   120.64  3.000
 BBJ  C3   C4   C5   119.57  3.000
 BBJ  BR8  C2   C3   119.61  3.000
 BBJ  BR8  C2   C1   120.35  3.000
 BBJ  C3   C2   C1   120.03  3.000
 BBJ  H3   C1   C6   120.48  3.000
 BBJ  H3   C1   C2   119.69  3.000
 BBJ  C6   C1   C2   119.82  3.000
 BBJ  N9   C6   C1   121.65  3.000
 BBJ  N9   C6   C5   118.84  3.000
 BBJ  C1   C6   C5   119.48  3.000
 BBJ  C13  C10  N11  114.53  3.000
 BBJ  C13  C10  N9   120.06  3.000
 BBJ  N11  C10  N9   125.21  3.000
 BBJ  N17  O16  N15  111.85  3.000
 BBJ  F7   C3   C2   119.84  3.000
 BBJ  C2   C3   C4   120.57  3.000
 BBJ  F7   C3   C4   119.59  3.000
 BBJ  H14  N9   C10  115.91  3.000
 BBJ  H14  N9   C6   116.05  3.000
 BBJ  C10  N9   C6   126.01  3.000
 BBJ  O12  N11  C10  112.60  3.000
 BBJ  H5   O12  N11  104.45  3.000
 BBJ  N17  C13  C14  107.83  3.000
 BBJ  C14  C13  C10  128.55  3.000
 BBJ  N17  C13  C10  123.61  3.000
 BBJ  N18  C14  N15  124.54  3.000
 BBJ  N15  C14  C13  107.44  3.000
 BBJ  N18  C14  C13  128.00  3.000
 BBJ  C14  N15  O16  105.77  3.000
 BBJ  C13  N17  O16  107.09  3.000
 BBJ  H6   N18  C19  119.18  3.000
 BBJ  H6   N18  C14  116.05  3.000
 BBJ  C19  N18  C14  121.61  3.000
 BBJ  H8   C19  H7   107.39  3.000
 BBJ  H8   C19  C20  108.97  3.000
 BBJ  H7   C19  C20  110.32  3.000
 BBJ  H8   C19  N18  109.40  3.000
 BBJ  H7   C19  N18  111.41  3.000
 BBJ  C20  C19  N18  109.30  3.000
 BBJ  H10  C20  H9   107.86  3.000
 BBJ  H10  C20  N21  111.31  3.000
 BBJ  H9   C20  N21  109.38  3.000
 BBJ  H10  C20  C19  110.36  3.000
 BBJ  H9   C20  C19  109.14  3.000
 BBJ  N21  C20  C19  108.76  3.000
 BBJ  H11  N21  S22  111.62  3.000
 BBJ  H11  N21  C20  113.89  3.000
 BBJ  S22  N21  C20  120.79  3.000
 BBJ  N25  S22  O24  112.21  3.000
 BBJ  N25  S22  O23  105.58  3.000
 BBJ  O24  S22  O23  119.30  3.000
 BBJ  O23  S22  N21  107.56  3.000
 BBJ  N25  S22  N21  104.55  3.000
 BBJ  O24  S22  N21  106.63  3.000
 BBJ  H13  N25  H12  109.42  3.000
 BBJ  H13  N25  S22  111.37  3.000
 BBJ  H12  N25  S22  112.66  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
 BBJ  CONST_01  C2   C3   C4   C5     0.00   0.0  0
 BBJ  CONST_02  C2   C1   C6   C5     0.00   0.0  0
 BBJ  CONST_03  C1   C2   C3   C4     0.00   0.0  0
 BBJ  CONST_04  C1   C6   C5   C4     0.00   0.0  0
 BBJ  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 BBJ  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 BBJ  CONST_07  C14  C13  N17  O16    0.00   0.0  0
 BBJ  CONST_08  C13  C14  N15  O16    0.00   0.0  0
 BBJ  CONST_09  N15  O16  N17  C13    0.00   0.0  0
 BBJ  CONST_10  N17  O16  N15  C14    0.00   0.0  0
 BBJ  CONST_11  N17  C13  C14  N15    0.00   0.0  0
 BBJ  CONST_12  F7   C3   C4   C5   180.00   0.0  0
 BBJ  CONST_13  BR8  C2   C3   C4   180.00   0.0  0
 BBJ  CONST_14  N9   C6   C5   C4   180.00   0.0  0
 BBJ  CONST_15  N9   C6   C1   C2   180.00   0.0  0
 BBJ  CONST_16  F7   C3   C2   C1   180.00   0.0  0
 BBJ  CONST_17  BR8  C2   C1   C6   180.00   0.0  0
 BBJ  CONST_18  O16  N17  C13  C10  180.00   0.0  0
 BBJ  CONST_19  N15  C14  C13  C10  180.00   0.0  0
 BBJ  CONST_20  N18  C14  N15  O16  180.00   0.0  0
 BBJ  CONST_21  N18  C14  C13  N17  180.00   0.0  0
 BBJ  CONST_22  H3   C1   C6   C5   180.00   0.0  0
 BBJ  CONST_23  H2   C4   C3   C2   180.00   0.0  0
 BBJ  CONST_24  H1   C5   C6   C1   180.00   0.0  0
 BBJ  CONST_28  C19  N18  C14  C13  180.00   0.0  0
 BBJ  CONST_29  C19  N18  C14  N15    0.00   0.0  0
 BBJ  CONST_31  H6   N18  C14  C13    0.00   0.0  0
 BBJ  CONST_33  C13  C10  N11  O12  180.00   0.0  0
 BBJ  CONST_34  O12  N11  C10  N9     0.00   0.0  0
 BBJ  Var_01    N17  C13  C10  N9    13.17  30.0  2
 BBJ  Var_02    C20  C19  N18  C14  165.33  30.0  3
 BBJ  Var_03    N21  C20  C19  N18  177.97  30.0  3
 BBJ  Var_04    S22  N21  C20  C19  150.54  30.0  3
 BBJ  Var_05    O24  S22  N21  C20  -43.59  30.0  3
 BBJ  Var_06    H12  N25  S22  N21  -74.33  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
 BBJ  plan-1  C10  0.020
 BBJ  plan-1  O16  0.020
 BBJ  plan-1  C13  0.020
 BBJ  plan-1  C14  0.020
 BBJ  plan-1  N15  0.020
 BBJ  plan-1  N17  0.020
 BBJ  plan-1  N18  0.020
 BBJ  plan-2  C5   0.020
 BBJ  plan-2  C4   0.020
 BBJ  plan-2  C2   0.020
 BBJ  plan-2  C1   0.020
 BBJ  plan-2  C6   0.020
 BBJ  plan-2  C3   0.020
 BBJ  plan-2  F7   0.020
 BBJ  plan-2  BR8  0.020
 BBJ  plan-2  N9   0.020
 BBJ  plan-2  H1   0.020
 BBJ  plan-2  H2   0.020
 BBJ  plan-2  H3   0.020
 BBJ  plan-3  C6   0.020
 BBJ  plan-3  C10  0.020
 BBJ  plan-3  N9   0.020
 BBJ  plan-3  N11  0.020
 BBJ  plan-3  O12  0.020
 BBJ  plan-3  C13  0.020
 BBJ  plan-3  H14  0.020
 BBJ  plan-4  C14  0.020
 BBJ  plan-4  N18  0.020
 BBJ  plan-4  C19  0.020
 BBJ  plan-4  H6   0.020

