# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 04:51:10 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1nccc2c1cccc2[S](=O)(=O)N3CCCNCC3
#
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
 HFS  HFS  5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-ol  ligand  38  21  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HFS
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
 HFS  O1    O  OH1    0  -0.598   5.3522   0.6953  -0.3359
 HFS  C1    C  CR6    0   0.466   4.2612  -0.0629  -0.3168
 HFS  N1    N  N      0  -0.463   4.3791  -1.3431  -0.4969
 HFS  C2    C  CR16   0  -0.060   3.2569  -2.0924  -0.4723
 HFS  C3    C  CR16   0  -0.433   2.0043  -1.5939  -0.2757
 HFS  C4    C  CR66   0   0.278   1.8481  -0.1981  -0.0782
 HFS  C5    C  CR6    0  -0.244   0.6096   0.4643   0.1439
 HFS  C6    C  CR16   0  -0.225   0.5590   1.8183   0.3478
 HFS  C7    C  CR16   0  -0.250   1.7306   2.5915   0.3282
 HFS  C8    C  CR16   0  -0.264   2.9408   1.9943   0.1076
 HFS  C9    C  CR66   0  -0.108   3.0159   0.6018  -0.0935
 HFS  S1    S  S      0   1.410  -0.9025  -0.4867   0.1426
 HFS  O2    O  OS     0  -0.655  -0.8633  -1.3646   1.3036
 HFS  O3    O  OS     0  -0.655  -1.0052  -1.0758  -1.1858
 HFS  N2    N  N     -1  -0.577  -2.0808   0.6064   0.3578
 HFS  C10   C  CH2    0  -0.323  -2.6884   1.2619  -0.8020
 HFS  C11   C  CH2    0  -0.400  -3.8937   0.5293  -1.3676
 HFS  C12   C  CH2    0  -0.313  -4.9267   0.1192  -0.3225
 HFS  N3    N  NH1    0  -0.596  -4.3966  -0.8809   0.5933
 HFS  C13   C  CH2    0  -0.283  -3.8637  -0.3764   1.8393
 HFS  C14   C  CH2    0  -0.326  -2.7874   0.6941   1.6283
 HFS  HO1   H  HOH1   0   0.482   6.1237   0.1311  -0.4860
 HFS  H2    H  HCR6   0   0.274   3.3996  -3.1555  -0.6214
 HFS  H3    H  HCR6   0   0.265   1.1711  -2.2782  -0.2713
 HFS  H6    H  HCR6   0   0.292  -0.3881   2.3089   0.5274
 HFS  H7    H  HCR6   0   0.278   1.6650   3.6586   0.4862
 HFS  H8    H  HCR6   0   0.277   3.8390   2.5954   0.0907
 HFS  H101  H  HCH2   0   0.257  -2.9766   2.2606  -0.4656
 HFS  H102  H  HCH2   0   0.266  -1.9334   1.4092  -1.5752
 HFS  H111  H  HCH2   0   0.227  -4.3644   1.1844  -2.1058
 HFS  H112  H  HCH2   0   0.227  -3.5636  -0.3672  -1.8951
 HFS  H121  H  HCH2   0   0.202  -5.3157   1.0065   0.1999
 HFS  H122  H  HCH2   0   0.243  -5.7785  -0.3169  -0.8468
 HFS  HN3   H  HNH1   0   0.357  -5.1082  -1.5656   0.8035
 HFS  H131  H  HCH2   0   0.204  -4.6280   0.0731   2.4916
 HFS  H132  H  HCH2   0   0.232  -3.4417  -1.2215   2.3857
 HFS  H141  H  HCH2   0   0.276  -2.0833   0.6826   2.4596
 HFS  H142  H  HCH2   0   0.262  -3.2370   1.6873   1.6339

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
 HFS  O1   C1    single    1.329  0.020  1.329
 HFS  O1   HO1   single    0.850  0.020  0.980
 HFS  C1   N1    aromatic  1.298  0.020  1.298
 HFS  C1   C9    aromatic  1.429  0.020  1.429
 HFS  N1   C2    aromatic  1.350  0.020  1.350
 HFS  C2   C3    aromatic  1.362  0.020  1.362
 HFS  C2   H2    single    0.930  0.020  1.080
 HFS  C3   C4    aromatic  1.418  0.020  1.418
 HFS  C3   H3    single    0.930  0.020  1.080
 HFS  C4   C5    aromatic  1.422  0.020  1.422
 HFS  C4   C9    aromatic  1.416  0.020  1.416
 HFS  C5   C6    aromatic  1.370  0.020  1.370
 HFS  C5   S1    single    1.786  0.020  1.786
 HFS  C6   C7    aromatic  1.404  0.020  1.404
 HFS  C6   H6    single    0.930  0.020  1.080
 HFS  C7   C8    aromatic  1.367  0.020  1.367
 HFS  C7   H7    single    0.930  0.020  1.080
 HFS  C8   C9    aromatic  1.409  0.020  1.409
 HFS  C8   H8    single    0.930  0.020  1.080
 HFS  S1   O2    double    1.456  0.020  1.456
 HFS  S1   O3    double    1.457  0.020  1.457
 HFS  S1   N2    single    1.622  0.020  1.622
 HFS  N2   C10   single    1.464  0.020  1.464
 HFS  N2   C14   single    1.456  0.020  1.456
 HFS  C10  C11   single    1.520  0.020  1.520
 HFS  C10  H101  single    0.970  0.020  1.090
 HFS  C10  H102  single    0.970  0.020  1.090
 HFS  C11  C12   single    1.526  0.020  1.526
 HFS  C11  H111  single    0.970  0.020  1.090
 HFS  C11  H112  single    0.970  0.020  1.090
 HFS  C12  N3    single    1.456  0.020  1.456
 HFS  C12  H121  single    0.970  0.020  1.090
 HFS  C12  H122  single    0.970  0.020  1.090
 HFS  N3   C13   single    1.446  0.020  1.446
 HFS  N3   HN3   single    0.890  0.020  1.040
 HFS  C13  C14   single    1.533  0.020  1.533
 HFS  C13  H131  single    0.970  0.020  1.090
 HFS  C13  H132  single    0.970  0.020  1.090
 HFS  C14  H141  single    0.970  0.020  1.090
 HFS  C14  H142  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
 HFS  HO1   O1   C1    108.92  3.000
 HFS  C9    C1   N1    124.02  3.000
 HFS  C9    C1   O1    116.89  3.000
 HFS  N1    C1   O1    119.09  3.000
 HFS  C2    N1   C1    118.00  3.000
 HFS  H2    C2   C3    120.01  3.000
 HFS  H2    C2   N1    115.65  3.000
 HFS  C3    C2   N1    124.34  3.000
 HFS  H3    C3   C4    122.61  3.000
 HFS  H3    C3   C2    118.61  3.000
 HFS  C4    C3   C2    118.78  3.000
 HFS  C9    C4   C5    117.20  3.000
 HFS  C9    C4   C3    117.63  3.000
 HFS  C5    C4   C3    125.18  3.000
 HFS  S1    C5   C6    119.66  3.000
 HFS  S1    C5   C4    119.29  3.000
 HFS  C6    C5   C4    121.04  3.000
 HFS  H6    C6   C7    118.90  3.000
 HFS  H6    C6   C5    120.35  3.000
 HFS  C7    C6   C5    120.75  3.000
 HFS  H7    C7   C8    120.57  3.000
 HFS  H7    C7   C6    119.41  3.000
 HFS  C8    C7   C6    120.02  3.000
 HFS  H8    C8   C9    120.20  3.000
 HFS  H8    C8   C7    119.68  3.000
 HFS  C9    C8   C7    120.12  3.000
 HFS  C8    C9   C4    120.86  3.000
 HFS  C8    C9   C1    121.90  3.000
 HFS  C4    C9   C1    117.24  3.000
 HFS  N2    S1   O3    110.02  3.000
 HFS  N2    S1   O2    108.67  3.000
 HFS  O3    S1   O2    119.02  3.000
 HFS  N2    S1   C5    104.84  3.000
 HFS  O3    S1   C5    106.00  3.000
 HFS  O2    S1   C5    107.31  3.000
 HFS  C14   N2   C10   117.56  3.000
 HFS  C14   N2   S1    120.59  3.000
 HFS  C10   N2   S1    119.88  3.000
 HFS  H102  C10  H101  106.10  3.000
 HFS  H102  C10  C11   110.50  3.000
 HFS  H101  C10  C11   110.25  3.000
 HFS  H102  C10  N2    109.56  3.000
 HFS  H101  C10  N2    105.95  3.000
 HFS  C11   C10  N2    114.09  3.000
 HFS  H112  C11  H111  107.22  3.000
 HFS  H112  C11  C12   108.37  3.000
 HFS  H111  C11  C12   109.40  3.000
 HFS  H112  C11  C10   109.63  3.000
 HFS  H111  C11  C10   107.69  3.000
 HFS  C12   C11  C10   114.30  3.000
 HFS  H122  C12  H121  105.92  3.000
 HFS  H122  C12  N3    108.18  3.000
 HFS  H121  C12  N3    112.58  3.000
 HFS  H122  C12  C11   107.86  3.000
 HFS  H121  C12  C11   110.35  3.000
 HFS  N3    C12  C11   111.66  3.000
 HFS  HN3   N3   C13   108.48  3.000
 HFS  HN3   N3   C12   109.89  3.000
 HFS  C13   N3   C12   115.88  3.000
 HFS  H132  C13  H131  106.74  3.000
 HFS  H132  C13  C14   109.77  3.000
 HFS  H131  C13  C14   106.50  3.000
 HFS  H132  C13  N3    107.68  3.000
 HFS  H131  C13  N3    113.40  3.000
 HFS  C14   C13  N3    112.57  3.000
 HFS  H142  C14  H141  105.79  3.000
 HFS  H142  C14  C13   110.24  3.000
 HFS  H141  C14  C13   109.97  3.000
 HFS  H142  C14  N2    105.03  3.000
 HFS  H141  C14  N2    110.58  3.000
 HFS  C13   C14  N2    114.76  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
 HFS  CONST_01  C3  C2  N1  C1     0.00   0.0  0
 HFS  CONST_02  C3  C4  C9  C1     0.00   0.0  0
 HFS  CONST_03  C5  C4  C9  C1   180.00   0.0  0
 HFS  CONST_04  C7  C8  C9  C1   180.00   0.0  0
 HFS  CONST_05  C4  C9  C1  N1     0.00   0.0  0
 HFS  CONST_06  C8  C9  C1  N1   180.00   0.0  0
 HFS  CONST_07  C4  C3  C2  N1     0.00   0.0  0
 HFS  CONST_08  C9  C1  N1  C2     0.00   0.0  0
 HFS  CONST_09  C5  C4  C3  C2   180.00   0.0  0
 HFS  CONST_10  C9  C4  C3  C2     0.00   0.0  0
 HFS  CONST_11  C6  C5  C4  C3   180.00   0.0  0
 HFS  CONST_12  C8  C9  C4  C3   180.00   0.0  0
 HFS  CONST_13  C7  C6  C5  C4     0.00   0.0  0
 HFS  CONST_14  C7  C8  C9  C4     0.00   0.0  0
 HFS  CONST_15  C8  C9  C4  C5     0.00   0.0  0
 HFS  CONST_16  C8  C7  C6  C5     0.00   0.0  0
 HFS  CONST_17  C9  C4  C5  C6     0.00   0.0  0
 HFS  CONST_18  C9  C8  C7  C6     0.00   0.0  0
 HFS  CONST_19  C2  N1  C1  O1   180.00   0.0  0
 HFS  CONST_20  C4  C9  C1  O1   180.00   0.0  0
 HFS  CONST_21  C8  C9  C1  O1     0.00   0.0  0
 HFS  CONST_22  S1  C5  C4  C3     0.00   0.0  0
 HFS  CONST_23  S1  C5  C6  C7   180.00   0.0  0
 HFS  CONST_24  S1  C5  C4  C9   180.00   0.0  0
 HFS  CONST_25  H2  C2  N1  C1   180.00   0.0  0
 HFS  CONST_26  H8  C8  C9  C1     0.00   0.0  0
 HFS  CONST_27  H3  C3  C2  N1   180.00   0.0  0
 HFS  CONST_28  H6  C6  C5  C4   180.00   0.0  0
 HFS  CONST_29  H7  C7  C6  C5   180.00   0.0  0
 HFS  Var_01    N2  S1  C5  C4  -177.56  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 HFS  chir_01  N2  S1  C10  C14  negativ

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
 HFS  plan-1  O1  0.020
 HFS  plan-1  C1  0.020
 HFS  plan-1  N1  0.020
 HFS  plan-1  C2  0.020
 HFS  plan-1  C3  0.020
 HFS  plan-1  C4  0.020
 HFS  plan-1  C5  0.020
 HFS  plan-1  C6  0.020
 HFS  plan-1  C7  0.020
 HFS  plan-1  C8  0.020
 HFS  plan-1  C9  0.020
 HFS  plan-1  S1  0.020
 HFS  plan-1  H2  0.020
 HFS  plan-1  H3  0.020
 HFS  plan-1  H6  0.020
 HFS  plan-1  H7  0.020
 HFS  plan-1  H8  0.020

