# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 10:31:20 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: N-cyclopropyl-4-hydroxy-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](O)(CN(C1CC1)[S](=O)(=O)c2ccc(O)cc2)c3ccccc3
#
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
 SU4  SU4  N-cyclopropyl-4-hydroxy-N-[(2R)-2-hydroxy-2-phenylpropyl]benzenesulfonamide  ligand  45  24  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SU4
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
 SU4  O3    O  OS    0  -0.647  -1.4767   2.2348   1.7658
 SU4  S     S  S     0   1.410  -1.0305   0.9402   1.2710
 SU4  O2    O  OS    0  -0.669  -0.4369   0.0346   2.2546
 SU4  C7    C  CR6   0  -0.244  -2.4055   0.1652   0.4903
 SU4  C12   C  CR16  0  -0.214  -2.2682  -1.1253  -0.0099
 SU4  C11   C  CR16  0  -0.374  -3.3422  -1.7383  -0.6239
 SU4  C10   C  CR6   0   0.380  -4.5616  -1.0670  -0.7400
 SU4  O4    O  OH1   0  -0.615  -5.6302  -1.6169  -1.3277
 SU4  C9    C  CR16  0  -0.329  -4.6909   0.2261  -0.2334
 SU4  C8    C  CR16  0  -0.220  -3.6143   0.8404   0.3779
 SU4  N     N  N     0  -0.608   0.0651   1.1077   0.0507
 SU4  C4    C  CH1   0  -0.095  -0.4099   1.6409  -1.1947
 SU4  C6    C  CH2   0  -0.479  -1.0099   3.0146  -1.2704
 SU4  C5    C  CH2   0  -0.490   0.3443   2.7592  -1.8435
 SU4  C3    C  CH2   0  -0.323   1.4530   0.7094   0.2253
 SU4  C2    C  CT    0   0.182   1.8179  -0.7211  -0.2240
 SU4  C1    C  CH3   0  -0.667   1.4843  -0.9669  -1.6936
 SU4  O1    O  OH1   0  -0.672   1.0919  -1.6865   0.5025
 SU4  C13   C  CR6   0   0.107   3.3197  -0.8755   0.0075
 SU4  C18   C  CR16  0  -0.320   3.8202  -1.7680   0.9505
 SU4  C17   C  CR16  0  -0.236   5.1891  -1.8860   1.1620
 SU4  C16   C  CR16  0  -0.269   6.0817  -1.1128   0.4347
 SU4  C15   C  CR16  0  -0.241   5.5936  -0.2187  -0.5098
 SU4  C14   C  CR16  0  -0.304   4.2274  -0.1033  -0.7194
 SU4  H12   H  HCR6  0   0.294  -1.3296  -1.6593   0.0652
 SU4  H8    H  HCR6  0   0.282  -3.7260   1.8462   0.7578
 SU4  H11   H  HCR6  0   0.287  -3.2312  -2.7433  -1.0128
 SU4  H4    H  HOH1  0   0.482  -5.4234  -2.4988  -1.6592
 SU4  H9    H  HCR6  0   0.279  -5.6347   0.7483  -0.3222
 SU4  HA    H  HCH1  0   0.271  -0.8423   0.9083  -1.8694
 SU4  H31C  H  HCH2  0   0.266   2.0580   1.4219  -0.3346
 SU4  H32C  H  HCH2  0   0.281   1.7461   0.8402   1.2693
 SU4  H61C  H  HCH2  0   0.262  -1.8495   3.1377  -1.9416
 SU4  H62C  H  HCH2  0   0.268  -1.0621   3.6022  -0.3658
 SU4  H51C  H  HCH2  0   0.264   1.1903   3.1741  -1.3107
 SU4  H52C  H  HCH2  0   0.267   0.4692   2.7132  -2.9170
 SU4  H11C  H  HCH3  0   0.232   1.9624  -0.2405  -2.3493
 SU4  H12C  H  HCH3  0   0.249   1.8195  -1.9601  -1.9957
 SU4  H13C  H  HCH3  0   0.240   0.4079  -0.9151  -1.8565
 SU4  H1    H  HOH1  0   0.453   0.8794  -1.3495   1.3814
 SU4  H18   H  HCR6  0   0.249   3.1440  -2.3857   1.5251
 SU4  H14   H  HCR6  0   0.248   3.8725   0.5977  -1.4658
 SU4  H17   H  HCR6  0   0.254   5.5569  -2.5885   1.8995
 SU4  H16   H  HCR6  0   0.255   7.1472  -1.2054   0.6005
 SU4  H15   H  HCR6  0   0.255   6.2767   0.3914  -1.0866

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
 SU4  O3   S     double    1.456  0.020  1.456
 SU4  S    O2    double    1.463  0.020  1.463
 SU4  S    C7    single    1.761  0.020  1.761
 SU4  S    N     single    1.648  0.020  1.648
 SU4  C7   C12   aromatic  1.391  0.020  1.391
 SU4  C7   C8    aromatic  1.389  0.020  1.389
 SU4  C12  C11   aromatic  1.381  0.020  1.381
 SU4  C11  C10   aromatic  1.397  0.020  1.397
 SU4  C10  O4    single    1.338  0.020  1.338
 SU4  C10  C9    aromatic  1.395  0.020  1.395
 SU4  C9   C8    aromatic  1.382  0.020  1.382
 SU4  N    C4    single    1.436  0.020  1.436
 SU4  N    C3    single    1.455  0.020  1.455
 SU4  C4   C6    single    1.501  0.020  1.501
 SU4  C4   C5    single    1.497  0.020  1.497
 SU4  C6   C5    single    1.492  0.020  1.492
 SU4  C3   C2    single    1.543  0.020  1.543
 SU4  C2   C1    single    1.527  0.020  1.527
 SU4  C2   O1    single    1.410  0.020  1.410
 SU4  C2   C13   single    1.527  0.020  1.527
 SU4  C13  C18   aromatic  1.391  0.020  1.391
 SU4  C13  C14   aromatic  1.396  0.020  1.396
 SU4  C18  C17   aromatic  1.390  0.020  1.390
 SU4  C17  C16   aromatic  1.387  0.020  1.387
 SU4  C16  C15   aromatic  1.389  0.020  1.389
 SU4  C15  C14   aromatic  1.387  0.020  1.387
 SU4  C12  H12   single    0.930  0.020  1.080
 SU4  C8   H8    single    0.930  0.020  1.080
 SU4  C11  H11   single    0.930  0.020  1.080
 SU4  O4   H4    single    0.850  0.020  0.980
 SU4  C9   H9    single    0.930  0.020  1.080
 SU4  C4   HA    single    0.970  0.020  1.090
 SU4  C3   H31C  single    0.970  0.020  1.090
 SU4  C3   H32C  single    0.970  0.020  1.090
 SU4  C6   H61C  single    0.970  0.020  1.090
 SU4  C6   H62C  single    0.970  0.020  1.090
 SU4  C5   H51C  single    0.970  0.020  1.090
 SU4  C5   H52C  single    0.970  0.020  1.090
 SU4  C1   H11C  single    0.970  0.020  1.090
 SU4  C1   H12C  single    0.970  0.020  1.090
 SU4  C1   H13C  single    0.970  0.020  1.090
 SU4  O1   H1    single    0.850  0.020  0.980
 SU4  C18  H18   single    0.930  0.020  1.080
 SU4  C14  H14   single    0.930  0.020  1.080
 SU4  C17  H17   single    0.930  0.020  1.080
 SU4  C16  H16   single    0.930  0.020  1.080
 SU4  C15  H15   single    0.930  0.020  1.080

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
 SU4  N     S    C7    103.62  3.000
 SU4  N     S    O2    106.91  3.000
 SU4  C7    S    O2    110.03  3.000
 SU4  N     S    O3    111.40  3.000
 SU4  C7    S    O3    107.62  3.000
 SU4  O2    S    O3    116.50  3.000
 SU4  C8    C7   C12   120.51  3.000
 SU4  C8    C7   S     120.10  3.000
 SU4  C12   C7   S     119.39  3.000
 SU4  H12   C12  C11   119.10  3.000
 SU4  H12   C12  C7    121.22  3.000
 SU4  C11   C12  C7    119.68  3.000
 SU4  H11   C11  C10   120.36  3.000
 SU4  H11   C11  C12   119.46  3.000
 SU4  C10   C11  C12   120.18  3.000
 SU4  C9    C10  O4    117.81  3.000
 SU4  C9    C10  C11   119.76  3.000
 SU4  O4    C10  C11   122.43  3.000
 SU4  H4    O4   C10   110.83  3.000
 SU4  H9    C9   C8    120.08  3.000
 SU4  H9    C9   C10   119.89  3.000
 SU4  C8    C9   C10   120.03  3.000
 SU4  H8    C8   C9    119.24  3.000
 SU4  H8    C8   C7    120.92  3.000
 SU4  C9    C8   C7    119.84  3.000
 SU4  C3    N    C4    121.43  3.000
 SU4  C3    N    S     121.17  3.000
 SU4  C4    N    S     117.39  3.000
 SU4  HA    C4   C5    115.82  3.000
 SU4  HA    C4   C6    115.28  3.000
 SU4  C5    C4   C6     59.72  3.000
 SU4  HA    C4   N     114.85  3.000
 SU4  C5    C4   N     119.13  3.000
 SU4  C6    C4   N     121.06  3.000
 SU4  H62C  C6   H61C  114.85  3.000
 SU4  H62C  C6   C5    117.30  3.000
 SU4  H61C  C6   C5    119.03  3.000
 SU4  H62C  C6   C4    118.36  3.000
 SU4  H61C  C6   C4    116.46  3.000
 SU4  C5    C6   C4     60.00  3.000
 SU4  H52C  C5   H51C  114.48  3.000
 SU4  H52C  C5   C6    119.55  3.000
 SU4  H51C  C5   C6    117.03  3.000
 SU4  H52C  C5   C4    117.17  3.000
 SU4  H51C  C5   C4    117.83  3.000
 SU4  C6    C5   C4     60.28  3.000
 SU4  H32C  C3   H31C  105.30  3.000
 SU4  H32C  C3   C2    109.02  3.000
 SU4  H31C  C3   C2    108.98  3.000
 SU4  H32C  C3   N     109.75  3.000
 SU4  H31C  C3   N     106.80  3.000
 SU4  C2    C3   N     116.40  3.000
 SU4  C13   C2   O1    111.04  3.000
 SU4  C13   C2   C1    110.15  3.000
 SU4  O1    C2   C1    105.86  3.000
 SU4  C13   C2   C3    106.38  3.000
 SU4  O1    C2   C3    111.28  3.000
 SU4  C1    C2   C3    112.20  3.000
 SU4  H13C  C1   H12C  107.78  3.000
 SU4  H13C  C1   H11C  108.17  3.000
 SU4  H12C  C1   H11C  107.80  3.000
 SU4  H13C  C1   C2    110.61  3.000
 SU4  H12C  C1   C2    110.24  3.000
 SU4  H11C  C1   C2    112.09  3.000
 SU4  H1    O1   C2    110.10  3.000
 SU4  C14   C13  C18   118.29  3.000
 SU4  C14   C13  C2    120.30  3.000
 SU4  C18   C13  C2    121.41  3.000
 SU4  H18   C18  C17   119.11  3.000
 SU4  H18   C18  C13   120.11  3.000
 SU4  C17   C18  C13   120.78  3.000
 SU4  H17   C17  C16   120.02  3.000
 SU4  H17   C17  C18   119.55  3.000
 SU4  C16   C17  C18   120.44  3.000
 SU4  H16   C16  C15   120.34  3.000
 SU4  H16   C16  C17   120.37  3.000
 SU4  C15   C16  C17   119.29  3.000
 SU4  H15   C15  C14   119.62  3.000
 SU4  H15   C15  C16   120.23  3.000
 SU4  C14   C15  C16   120.16  3.000
 SU4  H14   C14  C15   118.72  3.000
 SU4  H14   C14  C13   120.24  3.000
 SU4  C15   C14  C13   121.05  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
 SU4  CONST_01  C10   C11  C12  C7      0.00   0.0  0
 SU4  CONST_02  C10   C9   C8   C7      0.00   0.0  0
 SU4  CONST_03  C9    C8   C7   C12     0.00   0.0  0
 SU4  CONST_04  C9    C10  C11  C12     0.00   0.0  0
 SU4  CONST_05  C8    C7   C12  C11     0.00   0.0  0
 SU4  CONST_06  C8    C9   C10  C11     0.00   0.0  0
 SU4  CONST_07  C16   C17  C18  C13     0.00   0.0  0
 SU4  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 SU4  CONST_09  C15   C14  C13  C18     0.00   0.0  0
 SU4  CONST_10  C15   C16  C17  C18     0.00   0.0  0
 SU4  CONST_11  C14   C13  C18  C17     0.00   0.0  0
 SU4  CONST_12  C14   C15  C16  C17     0.00   0.0  0
 SU4  CONST_13  C11   C12  C7   S     180.00   0.0  0
 SU4  CONST_14  C9    C8   C7   S     180.00   0.0  0
 SU4  CONST_15  O4    C10  C11  C12   180.00   0.0  0
 SU4  CONST_16  C8    C9   C10  O4    180.00   0.0  0
 SU4  CONST_17  C17   C18  C13  C2    180.00   0.0  0
 SU4  CONST_18  C15   C14  C13  C2    180.00   0.0  0
 SU4  CONST_19  H11   C11  C12  C7    180.00   0.0  0
 SU4  CONST_20  H9    C9   C8   C7    180.00   0.0  0
 SU4  CONST_21  H8    C8   C7   C12   180.00   0.0  0
 SU4  CONST_22  H12   C12  C11  C10   180.00   0.0  0
 SU4  CONST_23  H17   C17  C18  C13   180.00   0.0  0
 SU4  CONST_24  H15   C15  C14  C13   180.00   0.0  0
 SU4  CONST_25  H14   C14  C13  C18   180.00   0.0  0
 SU4  CONST_26  H16   C16  C17  C18   180.00   0.0  0
 SU4  CONST_27  H18   C18  C17  C16   180.00   0.0  0
 SU4  Var_01    C5    C6   C4   N     107.85  30.0  1
 SU4  Var_02    H51C  C5   C6   C4   -108.19  30.0  1
 SU4  Var_03    C12   C7   S    O3   -176.55  30.0  2
 SU4  Var_04    C6    C4   N    S      60.66  30.0  3
 SU4  Var_05    C4    N    S    C7     47.06  30.0  3
 SU4  Var_06    C2    C3   N    C4    -85.35  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
 SU4  chir_02  C2  C1  O1  C13  negativ
 SU4  chir_03  C4  N   C6  C5   both

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
 SU4  plan-1  S    0.020
 SU4  plan-1  C7   0.020
 SU4  plan-1  C12  0.020
 SU4  plan-1  C11  0.020
 SU4  plan-1  C10  0.020
 SU4  plan-1  O4   0.020
 SU4  plan-1  C9   0.020
 SU4  plan-1  C8   0.020
 SU4  plan-1  H12  0.020
 SU4  plan-1  H8   0.020
 SU4  plan-1  H11  0.020
 SU4  plan-1  H9   0.020
 SU4  plan-2  C2   0.020
 SU4  plan-2  C13  0.020
 SU4  plan-2  C18  0.020
 SU4  plan-2  C17  0.020
 SU4  plan-2  C16  0.020
 SU4  plan-2  C15  0.020
 SU4  plan-2  C14  0.020
 SU4  plan-2  H18  0.020
 SU4  plan-2  H14  0.020
 SU4  plan-2  H17  0.020
 SU4  plan-2  H16  0.020
 SU4  plan-2  H15  0.020

