# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:55 2022
#   Inital geometry file: a 99 line input string
#   Ligand name: N~2~-[(2S)-2,3-dihydroxypropyl]-N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxoglycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(C[C@H](O)CO)CC(=O)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
 HS1  HS1  N~2~-[(2S)-2,3-dihydroxypropyl]-N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxoglycinamide  ligand  38  22  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HS1
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
 HS1  N1    N  N     0  -0.558  -1.3658  -0.1584   0.4239
 HS1  C2    C  CR16  0  -0.324   3.3645  -0.3403   0.7939
 HS1  N2    N  N     0  -0.000   0.0632  -3.5192  -0.5141
 HS1  C4    C  CR6   0   0.405   3.7476   0.5326  -0.2295
 HS1  C5    C  CR16  0  -0.215   1.5728   1.5592  -0.1486
 HS1  C6    C  CH1   0   0.010  -3.4791   0.8813  -0.3334
 HS1  O1    O  OS    0  -0.645  -0.9433   2.0868   1.4000
 HS1  O2    O  OS    0  -0.647  -0.4565   0.0160   2.7472
 HS1  O3    O  O2    0  -0.459   4.9918   0.3882  -0.6953
 HS1  O4    O  OH1   0  -0.667  -5.4234   1.9872  -1.1560
 HS1  O7    O  O     0  -0.313   0.4035  -1.4018  -1.4263
 HS1  C9    C  C     0   0.477  -0.1507  -2.0474  -0.5933
 HS1  O5    O  O     0  -0.203   1.2124  -3.8073  -0.6073
 HS1  C11   C  CH2   0  -0.457  -1.1907  -1.5828   0.3904
 HS1  C8    C  CH2   0  -0.334  -2.0452   0.4970  -0.6894
 HS1  O6    O  OH1   0  -0.656  -4.2078  -0.2286   0.1361
 HS1  C12   C  CH2   0  -0.170  -4.1366   1.5559  -1.5245
 HS1  S1    S  S     0   1.384  -0.4474   0.7227   1.4768
 HS1  C3    C  CR6   0  -0.212   1.2000   0.6846   0.8615
 HS1  C7    C  CR16  0  -0.371   2.8425   1.4890  -0.6945
 HS1  C10   C  CH3   0  -0.442   5.4456   1.2610  -1.7158
 HS1  C1    C  CR16  0  -0.235   2.0999  -0.2653   1.3376
 HS1  H2    H  HCR6  0   0.279   4.0698  -1.0728   1.1641
 HS1  H5    H  HCR6  0   0.285   0.8876   2.3086  -0.5218
 HS1  H6    H  HCH1  0   0.238  -3.4480   1.5904   0.4985
 HS1  HO4   H  HOH1  0   0.457  -5.8472   2.3572  -1.9353
 HS1  H11   H  HCH2  0   0.330  -0.9623  -1.9822   1.3818
 HS1  H11A  H  HCH2  0   0.337  -2.1364  -2.0626   0.1187
 HS1  H8    H  HCH2  0   0.270  -1.4892   1.3739  -1.0235
 HS1  H8A   H  HCH2  0   0.267  -2.0465  -0.1924  -1.5367
 HS1  HO6   H  HOH1  0   0.445  -4.3977  -0.8149  -0.6051
 HS1  H12   H  HCH2  0   0.204  -3.5027   2.3932  -1.8455
 HS1  H12A  H  HCH2  0   0.199  -4.1709   0.8488  -2.3668
 HS1  H7    H  HCR6  0   0.295   3.1073   2.1867  -1.4764
 HS1  H10   H  HCH3  0   0.236   4.8519   1.1605  -2.6272
 HS1  H10A  H  HCH3  0   0.236   5.4286   2.3041  -1.3921
 HS1  H10B  H  HCH3  0   0.266   6.4716   0.9747  -1.9297
 HS1  H1    H  HCR6  0   0.288   1.8313  -0.9406   2.1390

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
 HS1  N1   C11   single    1.435  0.020  1.435
 HS1  N1   C8    single    1.460  0.020  1.460
 HS1  N1   S1    single    1.652  0.020  1.652
 HS1  C2   C4    aromatic  1.399  0.020  1.399
 HS1  C2   C1    aromatic  1.379  0.020  1.379
 HS1  N2   C9    single    1.489  0.020  1.489
 HS1  N2   O5    double    1.188  0.020  1.188
 HS1  C4   O3    single    1.336  0.020  1.336
 HS1  C4   C7    aromatic  1.396  0.020  1.396
 HS1  C5   C3    aromatic  1.387  0.020  1.387
 HS1  C5   C7    aromatic  1.384  0.020  1.384
 HS1  C6   C8    single    1.527  0.020  1.527
 HS1  C6   O6    single    1.408  0.020  1.408
 HS1  C6   C12   single    1.519  0.020  1.519
 HS1  O1   S1    double    1.453  0.020  1.453
 HS1  O2   S1    double    1.454  0.020  1.454
 HS1  O3   C10   single    1.417  0.020  1.417
 HS1  O4   C12   single    1.406  0.020  1.406
 HS1  O7   C9    double    1.191  0.020  1.191
 HS1  C9   C11   single    1.505  0.020  1.505
 HS1  S1   C3    single    1.759  0.020  1.759
 HS1  C3   C1    aromatic  1.392  0.020  1.392
 HS1  C2   H2    single    0.930  0.020  1.080
 HS1  C5   H5    single    0.930  0.020  1.080
 HS1  C6   H6    single    0.970  0.020  1.090
 HS1  O4   HO4   single    0.850  0.020  0.980
 HS1  C11  H11   single    0.970  0.020  1.090
 HS1  C11  H11A  single    0.970  0.020  1.090
 HS1  C8   H8    single    0.970  0.020  1.090
 HS1  C8   H8A   single    0.970  0.020  1.090
 HS1  O6   HO6   single    0.850  0.020  0.980
 HS1  C12  H12   single    0.970  0.020  1.090
 HS1  C12  H12A  single    0.970  0.020  1.090
 HS1  C7   H7    single    0.930  0.020  1.080
 HS1  C10  H10   single    0.970  0.020  1.090
 HS1  C10  H10A  single    0.970  0.020  1.090
 HS1  C10  H10B  single    0.970  0.020  1.090
 HS1  C1   H1    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
 HS1  S1    N1   C8    120.36  3.000
 HS1  S1    N1   C11   118.45  3.000
 HS1  C8    N1   C11   118.98  3.000
 HS1  H2    C2   C1    119.98  3.000
 HS1  H2    C2   C4    119.62  3.000
 HS1  C1    C2   C4    120.39  3.000
 HS1  O5    N2   C9    111.98  3.000
 HS1  C7    C4   O3    124.15  3.000
 HS1  C7    C4   C2    119.57  3.000
 HS1  O3    C4   C2    116.27  3.000
 HS1  H5    C5   C7    118.70  3.000
 HS1  H5    C5   C3    121.18  3.000
 HS1  C7    C5   C3    120.12  3.000
 HS1  H6    C6   C12   108.72  3.000
 HS1  H6    C6   O6    105.79  3.000
 HS1  C12   C6   O6    112.80  3.000
 HS1  H6    C6   C8    108.30  3.000
 HS1  C12   C6   C8    109.61  3.000
 HS1  O6    C6   C8    111.43  3.000
 HS1  C10   O3   C4    118.85  3.000
 HS1  HO4   O4   C12   108.00  3.000
 HS1  C11   C9   O7    127.70  3.000
 HS1  C11   C9   N2    111.69  3.000
 HS1  O7    C9   N2    120.40  3.000
 HS1  H11A  C11  H11   104.21  3.000
 HS1  H11A  C11  C9    107.42  3.000
 HS1  H11   C11  C9    109.62  3.000
 HS1  H11A  C11  N1    109.59  3.000
 HS1  H11   C11  N1    111.52  3.000
 HS1  C9    C11  N1    113.95  3.000
 HS1  H8A   C8   H8    105.68  3.000
 HS1  H8A   C8   C6    109.79  3.000
 HS1  H8    C8   C6    110.35  3.000
 HS1  H8A   C8   N1    107.99  3.000
 HS1  H8    C8   N1    110.94  3.000
 HS1  C6    C8   N1    111.86  3.000
 HS1  HO6   O6   C6    108.96  3.000
 HS1  H12A  C12  H12   106.52  3.000
 HS1  H12A  C12  O4    111.66  3.000
 HS1  H12   C12  O4    111.78  3.000
 HS1  H12A  C12  C6    109.17  3.000
 HS1  H12   C12  C6    108.54  3.000
 HS1  O4    C12  C6    109.08  3.000
 HS1  C3    S1   O2    107.52  3.000
 HS1  C3    S1   O1    108.75  3.000
 HS1  O2    S1   O1    120.01  3.000
 HS1  C3    S1   N1    106.64  3.000
 HS1  O2    S1   N1    107.11  3.000
 HS1  O1    S1   N1    106.09  3.000
 HS1  C1    C3   S1    120.03  3.000
 HS1  C1    C3   C5    120.36  3.000
 HS1  S1    C3   C5    119.52  3.000
 HS1  H7    C7   C5    118.51  3.000
 HS1  H7    C7   C4    121.61  3.000
 HS1  C5    C7   C4    119.88  3.000
 HS1  H10B  C10  H10A  108.95  3.000
 HS1  H10B  C10  H10   108.95  3.000
 HS1  H10A  C10  H10   109.07  3.000
 HS1  H10B  C10  O3    106.37  3.000
 HS1  H10A  C10  O3    111.69  3.000
 HS1  H10   C10  O3    111.72  3.000
 HS1  H1    C1   C3    121.25  3.000
 HS1  H1    C1   C2    119.07  3.000
 HS1  C3    C1   C2    119.67  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
 HS1  CONST_01  C5   C7   C4   C2     0.00   0.0  0
 HS1  CONST_02  C5   C3   C1   C2     0.00   0.0  0
 HS1  CONST_03  C3   C1   C2   C4     0.00   0.0  0
 HS1  CONST_04  C3   C5   C7   C4     0.00   0.0  0
 HS1  CONST_05  C1   C2   C4   C7     0.00   0.0  0
 HS1  CONST_06  C1   C3   C5   C7     0.00   0.0  0
 HS1  CONST_07  S1   C3   C1   C2   180.00   0.0  0
 HS1  CONST_08  O3   C4   C7   C5   180.00   0.0  0
 HS1  CONST_09  C1   C2   C4   O3   180.00   0.0  0
 HS1  CONST_10  C7   C5   C3   S1   180.00   0.0  0
 HS1  CONST_11  H7   C7   C4   C2   180.00   0.0  0
 HS1  CONST_12  H1   C1   C2   C4   180.00   0.0  0
 HS1  CONST_13  H5   C5   C7   C4   180.00   0.0  0
 HS1  CONST_14  H2   C2   C1   C3   180.00   0.0  0
 HS1  Var_01    C5   C3   S1   N1    81.76  30.0  2
 HS1  Var_02    C3   S1   N1   C11   70.57  30.0  3
 HS1  Var_03    H10  C10  O3   C4   -61.86  30.0  3
 HS1  Var_04    N2   C9   C11  N1   175.70  30.0  1
 HS1  Var_05    C11  N1   C8   C6   103.49  30.0  1

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
 HS1  chir_01  C6  C8  O6  C12  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
 HS1  plan-1  C2   0.020
 HS1  plan-1  C4   0.020
 HS1  plan-1  C5   0.020
 HS1  plan-1  O3   0.020
 HS1  plan-1  S1   0.020
 HS1  plan-1  C3   0.020
 HS1  plan-1  C7   0.020
 HS1  plan-1  C1   0.020
 HS1  plan-1  H2   0.020
 HS1  plan-1  H5   0.020
 HS1  plan-1  H7   0.020
 HS1  plan-1  H1   0.020
 HS1  plan-2  N2   0.020
 HS1  plan-2  O7   0.020
 HS1  plan-2  C9   0.020
 HS1  plan-2  O5   0.020
 HS1  plan-2  C11  0.020

