# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 23:27:14 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC[C@H](O)COc1ccc(cc1)[S](N)(=O)=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
 86B  86B  4-{(2S)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}benzene-1-sulfonamide  ligand  39  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_86B
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
 86B  C01  C  CR6   0  -0.238  -3.3370   0.0290   0.2036
 86B  C02  C  CR16  0  -0.214  -2.4242   1.0387  -0.0588
 86B  C03  C  CR16  0  -0.372  -1.0685   0.7544  -0.1125
 86B  C04  C  CR6   0   0.411  -0.6238  -0.5510   0.0988
 86B  C05  C  CR16  0  -0.336  -1.5537  -1.5633   0.3641
 86B  C06  C  CR16  0  -0.216  -2.9001  -1.2763   0.4190
 86B  S07  S  S     0   1.360  -5.0647   0.3886   0.2400
 86B  O08  O  OS    0  -0.661  -5.7050  -0.5722   1.1238
 86B  O09  O  OS    0  -0.661  -5.2244   1.8144   0.4758
 86B  N10  N  NC2   0  -0.879  -5.6755   0.1034  -1.2622
 86B  O11  O  O2    0  -0.462   0.6589  -0.9240   0.0730
 86B  C12  C  CH2   0  -0.194   1.6645   0.0538  -0.1393
 86B  C13  C  CH1   0  -0.026   3.0136  -0.6440  -0.0844
 86B  C14  C  CH2   0  -0.287   4.1277   0.3967  -0.1468
 86B  N15  N  NH1   0  -0.588   5.4269  -0.2221  -0.0069
 86B  O16  O  OH1   0  -0.655   3.1261  -1.6387  -1.0712
 86B  C17  C  CH1   0  -0.088   6.5606   0.6713  -0.2090
 86B  C18  C  CH3   0  -0.668   6.6378   1.8262   0.7905
 86B  C19  C  CH3   0  -0.657   7.8425  -0.1504  -0.1832
 86B  H1   H  HCR6  0   0.286  -2.7514   2.0572  -0.2185
 86B  H2   H  HCR6  0   0.294  -0.3800   1.5635  -0.3106
 86B  H3   H  HCR6  0   0.278  -1.2061  -2.5736   0.5369
 86B  H4   H  HCR6  0   0.284  -3.6013  -2.0711   0.6356
 86B  H5   H  HNC2  0   0.414  -5.6238  -0.8688  -1.5447
 86B  H6   H  HNC2  0   0.414  -5.2910   0.7098  -1.9781
 86B  H7   H  HCH2  0   0.232   1.5309   0.5385  -1.1145
 86B  H8   H  HCH2  0   0.236   1.6087   0.8298   0.6312
 86B  H9   H  HCH1  0   0.235   3.0845  -1.1676   0.8761
 86B  H10  H  HCH2  0   0.224   4.0927   0.9092  -1.1160
 86B  H11  H  HCH2  0   0.205   3.9189   1.1666   0.6105
 86B  H12  H  HNH1  0   0.332   5.4985  -0.6409   0.9152
 86B  H14  H  HOH1  0   0.444   3.2082  -1.2095  -1.9299
 86B  H15  H  HCH1  0   0.217   6.4494   1.0976  -1.2128
 86B  H16  H  HCH3  0   0.225   7.4953   2.4683   0.5832
 86B  H17  H  HCH3  0   0.230   5.7466   2.4544   0.7601
 86B  H18  H  HCH3  0   0.213   6.7464   1.4455   1.8094
 86B  H19  H  HCH3  0   0.228   7.8153  -0.9449  -0.9295
 86B  H20  H  HCH3  0   0.224   8.7133   0.4749  -0.3827
 86B  H21  H  HCH3  0   0.215   7.9878  -0.6127   0.7967

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
 86B  O16  C13  single    1.406  0.020  1.406
 86B  C13  C12  single    1.520  0.020  1.520
 86B  C13  C14  single    1.526  0.020  1.526
 86B  N15  C14  single    1.446  0.020  1.446
 86B  N15  C17  single    1.458  0.020  1.458
 86B  C18  C17  single    1.529  0.020  1.529
 86B  C12  O11  single    1.419  0.020  1.419
 86B  C17  C19  single    1.523  0.020  1.523
 86B  O11  C04  single    1.336  0.020  1.336
 86B  C04  C05  aromatic  1.400  0.020  1.400
 86B  C04  C03  aromatic  1.395  0.020  1.395
 86B  C05  C06  aromatic  1.378  0.020  1.378
 86B  C03  C02  aromatic  1.386  0.020  1.386
 86B  C06  C01  aromatic  1.393  0.020  1.393
 86B  C02  C01  aromatic  1.386  0.020  1.386
 86B  C01  S07  single    1.765  0.020  1.765
 86B  N10  S07  single    1.647  0.020  1.647
 86B  O09  S07  double    1.454  0.020  1.454
 86B  S07  O08  double    1.454  0.020  1.454
 86B  C02  H1   single    0.930  0.020  1.080
 86B  C03  H2   single    0.930  0.020  1.080
 86B  C05  H3   single    0.930  0.020  1.080
 86B  C06  H4   single    0.930  0.020  1.080
 86B  N10  H5   single    0.890  0.020  1.040
 86B  N10  H6   single    0.890  0.020  1.040
 86B  C12  H7   single    0.970  0.020  1.090
 86B  C12  H8   single    0.970  0.020  1.090
 86B  C13  H9   single    0.970  0.020  1.090
 86B  C14  H10  single    0.970  0.020  1.090
 86B  C14  H11  single    0.970  0.020  1.090
 86B  N15  H12  single    0.890  0.020  1.040
 86B  O16  H14  single    0.850  0.020  0.980
 86B  C17  H15  single    0.970  0.020  1.090
 86B  C18  H16  single    0.970  0.020  1.090
 86B  C18  H17  single    0.970  0.020  1.090
 86B  C18  H18  single    0.970  0.020  1.090
 86B  C19  H19  single    0.970  0.020  1.090
 86B  C19  H20  single    0.970  0.020  1.090
 86B  C19  H21  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
 86B  S07  C01  C06  119.64  3.000
 86B  S07  C01  C02  120.01  3.000
 86B  C06  C01  C02  120.34  3.000
 86B  H1   C02  C03  118.90  3.000
 86B  H1   C02  C01  120.97  3.000
 86B  C03  C02  C01  120.13  3.000
 86B  H2   C03  C04  121.69  3.000
 86B  H2   C03  C02  118.46  3.000
 86B  C04  C03  C02  119.85  3.000
 86B  O11  C04  C05  116.07  3.000
 86B  C05  C04  C03  119.58  3.000
 86B  O11  C04  C03  124.35  3.000
 86B  H3   C05  C06  120.13  3.000
 86B  H3   C05  C04  119.47  3.000
 86B  C06  C05  C04  120.40  3.000
 86B  H4   C06  C05  119.23  3.000
 86B  H4   C06  C01  121.07  3.000
 86B  C05  C06  C01  119.70  3.000
 86B  N10  S07  O09  106.08  3.000
 86B  O09  S07  O08  120.07  3.000
 86B  N10  S07  O08  106.06  3.000
 86B  O08  S07  C01  108.00  3.000
 86B  O09  S07  C01  108.10  3.000
 86B  N10  S07  C01  108.00  3.000
 86B  H6   N10  H5   110.94  3.000
 86B  H6   N10  S07  113.58  3.000
 86B  H5   N10  S07  113.67  3.000
 86B  C12  O11  C04  119.41  3.000
 86B  H8   C12  H7   107.83  3.000
 86B  H8   C12  C13  110.19  3.000
 86B  H7   C12  C13  110.06  3.000
 86B  H8   C12  O11  110.30  3.000
 86B  H7   C12  O11  110.56  3.000
 86B  C13  C12  O11  107.90  3.000
 86B  H9   C13  O16  105.77  3.000
 86B  H9   C13  C14  108.32  3.000
 86B  O16  C13  C14  113.30  3.000
 86B  H9   C13  C12  107.96  3.000
 86B  C14  C13  C12  109.48  3.000
 86B  O16  C13  C12  111.75  3.000
 86B  H11  C14  H10  105.98  3.000
 86B  H11  C14  N15  113.80  3.000
 86B  H10  C14  N15  108.31  3.000
 86B  H11  C14  C13  108.10  3.000
 86B  H10  C14  C13  109.36  3.000
 86B  N15  C14  C13  111.11  3.000
 86B  H12  N15  C17  108.90  3.000
 86B  H12  N15  C14  109.14  3.000
 86B  C17  N15  C14  115.04  3.000
 86B  H14  O16  C13  108.49  3.000
 86B  H15  C17  C19  108.10  3.000
 86B  H15  C17  C18  108.06  3.000
 86B  C19  C17  C18  110.73  3.000
 86B  H15  C17  N15  106.65  3.000
 86B  C19  C17  N15  108.76  3.000
 86B  C18  C17  N15  114.30  3.000
 86B  H18  C18  H17  107.93  3.000
 86B  H18  C18  H16  107.69  3.000
 86B  H17  C18  H16  107.32  3.000
 86B  H18  C18  C17  110.57  3.000
 86B  H17  C18  C17  112.05  3.000
 86B  H16  C18  C17  111.09  3.000
 86B  H21  C19  H20  107.48  3.000
 86B  H21  C19  H19  107.98  3.000
 86B  H20  C19  H19  108.21  3.000
 86B  H21  C19  C17  110.81  3.000
 86B  H20  C19  C17  111.08  3.000
 86B  H19  C19  C17  111.14  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
 86B  CONST_01  C04  C05  C06  C01     0.00   0.0  0
 86B  CONST_02  C04  C03  C02  C01     0.00   0.0  0
 86B  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 86B  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 86B  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 86B  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 86B  CONST_07  O11  C04  C03  C02   180.00   0.0  0
 86B  CONST_08  S07  C01  C02  C03   180.00   0.0  0
 86B  CONST_09  S07  C01  C06  C05   180.00   0.0  0
 86B  CONST_10  O11  C04  C05  C06   180.00   0.0  0
 86B  CONST_11  H3   C05  C06  C01   180.00   0.0  0
 86B  CONST_12  H2   C03  C02  C01   180.00   0.0  0
 86B  CONST_13  H4   C06  C01  C02   180.00   0.0  0
 86B  CONST_14  H1   C02  C03  C04   180.00   0.0  0
 86B  Var_01    N10  S07  C01  C02    93.00  30.0  2
 86B  Var_02    C13  C12  O11  C04   178.60  30.0  1
 86B  Var_03    H5   N10  S07  C01    64.50  30.0  3
 86B  Var_04    C17  N15  C14  C13   173.19  30.0  1
 86B  Var_05    C18  C17  N15  C14    61.92  30.0  3
 86B  Var_06    H16  C18  C17  N15  -179.20  30.0  3
 86B  Var_07    H19  C19  C17  N15    56.53  30.0  3

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
 86B  chir_01  C13  O16  C12  C14  positiv

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
 86B  plan-1  C01  0.020
 86B  plan-1  C02  0.020
 86B  plan-1  C03  0.020
 86B  plan-1  C04  0.020
 86B  plan-1  C05  0.020
 86B  plan-1  C06  0.020
 86B  plan-1  S07  0.020
 86B  plan-1  O11  0.020
 86B  plan-1  H1   0.020
 86B  plan-1  H2   0.020
 86B  plan-1  H3   0.020
 86B  plan-1  H4   0.020

