# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 12:48:53 2020
#   Inital geometry file: a 144 line input string
#   Ligand name: 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NC[C@@H](O)COc1ccc(cc1)C(=O)NCCc2ccc(cc2)[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
 42G  42G  4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide  ligand  59  30  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_42G
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
 42G  C01  C  CR6   0  -0.223   -7.5793   0.1364   0.2492
 42G  C02  C  CR16  0  -0.215   -6.8476  -0.4065   1.2950
 42G  C03  C  CR16  0  -0.290   -5.4933  -0.1261   1.3839
 42G  C04  C  CR6   0   0.136   -4.8646   0.6818   0.4398
 42G  C05  C  CR16  0  -0.293   -5.6223   1.2094  -0.6044
 42G  C06  C  CR16  0  -0.205   -6.9775   0.9460  -0.7052
 42G  S07  S  S     0   1.361   -9.3084  -0.2069   0.1204
 42G  O08  O  OS    0  -0.667   -9.7061  -0.2135  -1.2804
 42G  O09  O  OS    0  -0.653   -9.5875  -1.3939   0.9185
 42G  N10  N  NC2   0  -0.887   -9.9569   1.1703   0.7641
 42G  C11  C  CH2   0  -0.562   -3.3873   0.9344   0.5179
 42G  C12  C  CH2   0  -0.232   -2.6153  -0.1829  -0.1792
 42G  N13  N  NH1   0  -0.660   -1.1936   0.0674  -0.0928
 42G  C14  C  C     0   0.530   -0.2928  -0.6558  -0.7812
 42G  O15  O  O     0  -0.495   -0.6194  -1.5728  -1.5253
 42G  C16  C  CR6   0  -0.062    1.1346  -0.2755  -0.5916
 42G  C17  C  CR16  0  -0.271    1.5346   1.0209  -0.2595
 42G  C18  C  CR16  0  -0.336    2.8703   1.3371  -0.1185
 42G  C19  C  CR6   0   0.395    3.8488   0.3552  -0.2968
 42G  C20  C  CR16  0  -0.371    3.4623  -0.9426  -0.6312
 42G  C21  C  CR16  0  -0.255    2.1171  -1.2393  -0.7868
 42G  O22  O  O2    0  -0.466    5.1194   0.7502  -0.1322
 42G  C23  C  CH2   0  -0.193    6.1632  -0.1957  -0.2772
 42G  C24  C  CH1   0  -0.033    7.4822   0.5270  -0.0680
 42G  O25  O  OH1   0  -0.657    7.6685   1.5627  -1.0075
 42G  C26  C  CH2   0  -0.283    8.6308  -0.4745  -0.0751
 42G  N27  N  NH1   0  -0.600    9.8885   0.1851   0.2042
 42G  C28  C  CH1   0  -0.067   11.0561  -0.6857   0.1236
 42G  C29  C  CH3   0  -0.669   12.3106   0.1746   0.1777
 42G  C30  C  CH3   0  -0.662   11.0570  -1.7049   1.2559
 42G  H1   H  HCR6  0   0.283   -7.3178  -1.0383   2.0360
 42G  H2   H  HCR6  0   0.266   -4.9204  -0.5437   2.2027
 42G  H3   H  HCR6  0   0.266   -5.1473   1.8361  -1.3494
 42G  H4   H  HCR6  0   0.284   -7.5495   1.3666  -1.5212
 42G  H5   H  HNC2  0   0.415   -9.8321   1.2268   1.7700
 42G  H6   H  HNC2  0   0.419  -10.9421   1.2588   0.5309
 42G  H7   H  HCH2  0   0.267   -3.1429   1.8908   0.0510
 42G  H8   H  HCH2  0   0.265   -3.0777   0.9957   1.5645
 42G  H9   H  HCH2  0   0.242   -2.8719  -1.1463   0.2729
 42G  H10  H  HCH2  0   0.248   -2.9111  -0.2341  -1.2288
 42G  H11  H  HNH1  0   0.407   -0.8715   0.6701   0.6475
 42G  H12  H  HCR6  0   0.260    0.8042   1.8106  -0.1349
 42G  H13  H  HCR6  0   0.269    3.1692   2.3485   0.1255
 42G  H14  H  HCR6  0   0.285    4.1887  -1.7305  -0.7732
 42G  H15  H  HCR6  0   0.263    1.8331  -2.2483  -1.0549
 42G  H16  H  HCH2  0   0.236    6.0577  -1.0004   0.4588
 42G  H17  H  HCH2  0   0.230    6.1366  -0.6528  -1.2746
 42G  H18  H  HCH1  0   0.238    7.4637   1.0165   0.9108
 42G  H19  H  HOH1  0   0.446    7.6986   1.1762  -1.8906
 42G  H20  H  HCH2  0   0.231    8.4351  -1.2208   0.6983
 42G  H21  H  HCH2  0   0.193    8.6363  -1.0198  -1.0361
 42G  H22  H  HNH1  0   0.338   10.0072   0.9323  -0.4699
 42G  H24  H  HCH1  0   0.189   11.0650  -1.2436  -0.8287
 42G  H25  H  HCH3  0   0.219   12.3537   0.7339   1.1145
 42G  H26  H  HCH3  0   0.228   13.2075  -0.4417   0.1109
 42G  H27  H  HCH3  0   0.228   12.3393   0.8907  -0.6462
 42G  H28  H  HCH3  0   0.231   10.2029  -2.3806   1.2056
 42G  H29  H  HCH3  0   0.227   11.9575  -2.3183   1.2122
 42G  H30  H  HCH3  0   0.216   11.0347  -1.2017   2.2249

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
 42G  C24  O25  single    1.411  0.020  1.411
 42G  C24  C26  single    1.524  0.020  1.524
 42G  C24  C23  single    1.518  0.020  1.518
 42G  C26  N27  single    1.447  0.020  1.447
 42G  C23  O22  single    1.416  0.020  1.416
 42G  C30  C28  single    1.523  0.020  1.523
 42G  C28  N27  single    1.459  0.020  1.459
 42G  C28  C29  single    1.522  0.020  1.522
 42G  O22  C19  single    1.341  0.020  1.341
 42G  C18  C19  aromatic  1.398  0.020  1.398
 42G  C18  C17  aromatic  1.380  0.020  1.380
 42G  C19  C20  aromatic  1.395  0.020  1.395
 42G  C17  C16  aromatic  1.397  0.020  1.397
 42G  C20  C21  aromatic  1.386  0.020  1.386
 42G  C16  C21  aromatic  1.390  0.020  1.390
 42G  C16  C14  single    1.489  0.020  1.489
 42G  O15  C14  double    1.225  0.020  1.225
 42G  C14  N13  single    1.345  0.020  1.345
 42G  N13  C12  single    1.446  0.020  1.446
 42G  C12  C11  single    1.526  0.020  1.526
 42G  C11  C04  single    1.501  0.020  1.501
 42G  C04  C03  aromatic  1.393  0.020  1.393
 42G  C04  C05  aromatic  1.394  0.020  1.394
 42G  C03  C02  aromatic  1.386  0.020  1.386
 42G  C05  C06  aromatic  1.384  0.020  1.384
 42G  C02  C01  aromatic  1.387  0.020  1.387
 42G  C06  C01  aromatic  1.389  0.020  1.389
 42G  C01  S07  single    1.767  0.020  1.767
 42G  N10  S07  single    1.653  0.020  1.653
 42G  O09  S07  double    1.457  0.020  1.457
 42G  S07  O08  double    1.456  0.020  1.456
 42G  C02  H1   single    0.930  0.020  1.080
 42G  C03  H2   single    0.930  0.020  1.080
 42G  C05  H3   single    0.930  0.020  1.080
 42G  C06  H4   single    0.930  0.020  1.080
 42G  N10  H5   single    0.890  0.020  1.040
 42G  N10  H6   single    0.890  0.020  1.040
 42G  C11  H7   single    0.970  0.020  1.090
 42G  C11  H8   single    0.970  0.020  1.090
 42G  C12  H9   single    0.970  0.020  1.090
 42G  C12  H10  single    0.970  0.020  1.090
 42G  N13  H11  single    0.860  0.020  1.020
 42G  C17  H12  single    0.930  0.020  1.080
 42G  C18  H13  single    0.930  0.020  1.080
 42G  C20  H14  single    0.930  0.020  1.080
 42G  C21  H15  single    0.930  0.020  1.080
 42G  C23  H16  single    0.970  0.020  1.090
 42G  C23  H17  single    0.970  0.020  1.090
 42G  C24  H18  single    0.970  0.020  1.090
 42G  O25  H19  single    0.850  0.020  0.980
 42G  C26  H20  single    0.970  0.020  1.090
 42G  C26  H21  single    0.970  0.020  1.090
 42G  N27  H22  single    0.890  0.020  1.040
 42G  C28  H24  single    0.970  0.020  1.090
 42G  C29  H25  single    0.970  0.020  1.090
 42G  C29  H26  single    0.970  0.020  1.090
 42G  C29  H27  single    0.970  0.020  1.090
 42G  C30  H28  single    0.970  0.020  1.090
 42G  C30  H29  single    0.970  0.020  1.090
 42G  C30  H30  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
 42G  S07  C01  C06  119.15  3.000
 42G  S07  C01  C02  119.67  3.000
 42G  C06  C01  C02  121.18  3.000
 42G  H1   C02  C03  119.94  3.000
 42G  H1   C02  C01  121.06  3.000
 42G  C03  C02  C01  118.99  3.000
 42G  H2   C03  C04  119.82  3.000
 42G  H2   C03  C02  119.17  3.000
 42G  C04  C03  C02  121.00  3.000
 42G  C11  C04  C05  120.69  3.000
 42G  C05  C04  C03  118.82  3.000
 42G  C11  C04  C03  120.45  3.000
 42G  H3   C05  C06  119.30  3.000
 42G  H3   C05  C04  119.73  3.000
 42G  C06  C05  C04  120.98  3.000
 42G  H4   C06  C05  119.91  3.000
 42G  H4   C06  C01  121.07  3.000
 42G  C05  C06  C01  119.02  3.000
 42G  N10  S07  O09  112.97  3.000
 42G  O09  S07  O08  118.08  3.000
 42G  N10  S07  O08  105.74  3.000
 42G  O08  S07  C01  109.77  3.000
 42G  O09  S07  C01  107.79  3.000
 42G  N10  S07  C01  101.17  3.000
 42G  H6   N10  H5   109.98  3.000
 42G  H6   N10  S07  111.32  3.000
 42G  H5   N10  S07  112.59  3.000
 42G  H8   C11  H7   107.27  3.000
 42G  H8   C11  C12  109.57  3.000
 42G  H7   C11  C12  109.43  3.000
 42G  H8   C11  C04  109.76  3.000
 42G  H7   C11  C04  110.21  3.000
 42G  C12  C11  C04  110.54  3.000
 42G  H10  C12  H9   107.00  3.000
 42G  H10  C12  N13  109.38  3.000
 42G  H9   C12  N13  110.98  3.000
 42G  H10  C12  C11  109.66  3.000
 42G  H9   C12  C11  109.69  3.000
 42G  N13  C12  C11  110.07  3.000
 42G  H11  N13  C14  118.93  3.000
 42G  H11  N13  C12  117.50  3.000
 42G  C14  N13  C12  122.34  3.000
 42G  C16  C14  O15  121.60  3.000
 42G  O15  C14  N13  122.33  3.000
 42G  C16  C14  N13  116.07  3.000
 42G  C21  C16  C17  118.33  3.000
 42G  C21  C16  C14  118.85  3.000
 42G  C17  C16  C14  122.80  3.000
 42G  H12  C17  C18  118.30  3.000
 42G  H12  C17  C16  120.73  3.000
 42G  C18  C17  C16  120.94  3.000
 42G  H13  C18  C19  119.47  3.000
 42G  H13  C18  C17  120.29  3.000
 42G  C19  C18  C17  120.24  3.000
 42G  O22  C19  C20  124.48  3.000
 42G  C20  C19  C18  119.36  3.000
 42G  O22  C19  C18  116.16  3.000
 42G  H14  C20  C21  118.77  3.000
 42G  H14  C20  C19  121.56  3.000
 42G  C21  C20  C19  119.67  3.000
 42G  H15  C21  C20  118.82  3.000
 42G  H15  C21  C16  119.73  3.000
 42G  C20  C21  C16  121.45  3.000
 42G  C23  O22  C19  119.29  3.000
 42G  H17  C23  H16  107.60  3.000
 42G  H17  C23  C24  110.15  3.000
 42G  H16  C23  C24  109.92  3.000
 42G  H17  C23  O22  110.69  3.000
 42G  H16  C23  O22  110.54  3.000
 42G  C24  C23  O22  107.95  3.000
 42G  H18  C24  C26  108.11  3.000
 42G  H18  C24  O25  105.63  3.000
 42G  C26  C24  O25  112.32  3.000
 42G  H18  C24  C23  108.75  3.000
 42G  C26  C24  C23  109.95  3.000
 42G  O25  C24  C23  111.87  3.000
 42G  H19  O25  C24  108.65  3.000
 42G  H21  C26  H20  106.23  3.000
 42G  H21  C26  N27  112.85  3.000
 42G  H20  C26  N27  109.29  3.000
 42G  H21  C26  C24  109.40  3.000
 42G  H20  C26  C24  108.10  3.000
 42G  N27  C26  C24  110.76  3.000
 42G  H22  N27  C28  108.04  3.000
 42G  H22  N27  C26  108.03  3.000
 42G  C28  N27  C26  114.38  3.000
 42G  H24  C28  C30  107.65  3.000
 42G  H24  C28  C29  108.05  3.000
 42G  C30  C28  C29  110.56  3.000
 42G  H24  C28  N27  110.84  3.000
 42G  C29  C28  N27  108.68  3.000
 42G  C30  C28  N27  111.02  3.000
 42G  H27  C29  H26  107.63  3.000
 42G  H27  C29  H25  108.08  3.000
 42G  H26  C29  H25  108.04  3.000
 42G  H27  C29  C28  111.44  3.000
 42G  H26  C29  C28  110.88  3.000
 42G  H25  C29  C28  110.65  3.000
 42G  H30  C30  H29  108.16  3.000
 42G  H30  C30  H28  108.09  3.000
 42G  H29  C30  H28  107.24  3.000
 42G  H30  C30  C28  110.57  3.000
 42G  H29  C30  C28  110.30  3.000
 42G  H28  C30  C28  112.32  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
 42G  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 42G  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 42G  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 42G  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 42G  CONST_05  C06  C05  C04  C03     0.00   0.0  0
 42G  CONST_06  C06  C01  C02  C03     0.00   0.0  0
 42G  CONST_07  C19  C18  C17  C16     0.00   0.0  0
 42G  CONST_08  C19  C20  C21  C16     0.00   0.0  0
 42G  CONST_09  C20  C19  C18  C17     0.00   0.0  0
 42G  CONST_10  C20  C21  C16  C17     0.00   0.0  0
 42G  CONST_11  C21  C20  C19  C18     0.00   0.0  0
 42G  CONST_12  C21  C16  C17  C18     0.00   0.0  0
 42G  CONST_13  C11  C04  C03  C02   180.00   0.0  0
 42G  CONST_14  S07  C01  C02  C03   180.00   0.0  0
 42G  CONST_15  S07  C01  C06  C05   180.00   0.0  0
 42G  CONST_16  C11  C04  C05  C06   180.00   0.0  0
 42G  CONST_17  C18  C17  C16  C14   180.00   0.0  0
 42G  CONST_18  C20  C21  C16  C14   180.00   0.0  0
 42G  CONST_19  O22  C19  C18  C17   180.00   0.0  0
 42G  CONST_20  O22  C19  C20  C21   180.00   0.0  0
 42G  CONST_21  H2   C03  C02  C01   180.00   0.0  0
 42G  CONST_22  H3   C05  C06  C01   180.00   0.0  0
 42G  CONST_23  H4   C06  C01  C02   180.00   0.0  0
 42G  CONST_24  H1   C02  C03  C04   180.00   0.0  0
 42G  CONST_25  H13  C18  C17  C16   180.00   0.0  0
 42G  CONST_26  H14  C20  C21  C16   180.00   0.0  0
 42G  CONST_27  H15  C21  C16  C17   180.00   0.0  0
 42G  CONST_28  H12  C17  C18  C19   180.00   0.0  0
 42G  CONST_29  C16  C14  N13  C12   180.00   0.0  0
 42G  CONST_30  H11  N13  C14  C16     0.00   0.0  0
 42G  CONST_31  O15  C14  N13  C12     0.00   0.0  0
 42G  Var_01    N10  S07  C01  C02    99.70  30.0  2
 42G  Var_02    C12  C11  C04  C03    85.42  30.0  2
 42G  Var_03    C17  C16  C14  N13   -27.93  30.0  2
 42G  Var_04    N13  C12  C11  C04  -179.75  30.0  1
 42G  Var_05    C24  C23  O22  C19   178.82  30.0  1
 42G  Var_06    H5   N10  S07  C01   -72.15  30.0  3
 42G  Var_07    C14  N13  C12  C11  -170.44  30.0  1
 42G  Var_08    C28  N27  C26  C24  -175.88  30.0  3
 42G  Var_09    C30  C28  N27  C26   -68.69  30.0  1
 42G  Var_10    H28  C30  C28  N27    63.10  30.0  3
 42G  Var_11    H25  C29  C28  N27    60.65  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
 42G  chir_01  C24  O25  C26  C23  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
 42G  plan-1  C01  0.020
 42G  plan-1  C02  0.020
 42G  plan-1  C03  0.020
 42G  plan-1  C04  0.020
 42G  plan-1  C05  0.020
 42G  plan-1  C06  0.020
 42G  plan-1  S07  0.020
 42G  plan-1  C11  0.020
 42G  plan-1  H1   0.020
 42G  plan-1  H2   0.020
 42G  plan-1  H3   0.020
 42G  plan-1  H4   0.020
 42G  plan-2  C14  0.020
 42G  plan-2  C16  0.020
 42G  plan-2  C17  0.020
 42G  plan-2  C18  0.020
 42G  plan-2  C19  0.020
 42G  plan-2  C20  0.020
 42G  plan-2  C21  0.020
 42G  plan-2  O22  0.020
 42G  plan-2  H12  0.020
 42G  plan-2  H13  0.020
 42G  plan-2  H14  0.020
 42G  plan-2  H15  0.020
 42G  plan-3  C12  0.020
 42G  plan-3  N13  0.020
 42G  plan-3  C14  0.020
 42G  plan-3  O15  0.020
 42G  plan-3  C16  0.020
 42G  plan-3  H11  0.020

