# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:37 2022
#   Inital geometry file: a 85 line input string
#   Ligand name: N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxo-D-serinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N[C@H](CO)C(=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
 HS3  HS3  N~2~-[(4-methoxyphenyl)sulfonyl]-N-oxo-D-serinamide  ligand  31  19  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HS3
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
 HS3  O3    O  O     0  -0.313   4.0637  -0.3071  -0.5791
 HS3  C8    C  C     0   0.499   3.3173   0.4610  -0.0612
 HS3  N1    N  N     0   0.003   3.8357   1.7461   0.4786
 HS3  O6    O  O     0  -0.203   4.8072   1.5883   1.1444
 HS3  C9    C  CH1   0  -0.267   1.8146   0.3397   0.0573
 HS3  C7    C  CH2   0  -0.151   1.1503   1.5167  -0.6550
 HS3  O4    O  OH1   0  -0.662   1.6408   1.5147  -1.9707
 HS3  N2    N  NC1   0  -0.721   1.4179  -0.9525  -0.4515
 HS3  S1    S  S     0   1.373   0.2625  -1.8397   0.3211
 HS3  O1    O  OS    0  -0.651   0.1308  -3.0570  -0.4591
 HS3  O2    O  OS    0  -0.648   0.6507  -1.8947   1.7202
 HS3  C3    C  CR6   0  -0.236  -1.2433  -0.9348   0.2081
 HS3  C6    C  CR16  0  -0.218  -1.9494  -0.9388  -0.9944
 HS3  C5    C  CR16  0  -0.328  -3.0886  -0.1764  -1.1174
 HS3  C4    C  CR6   0   0.407  -3.5406   0.6000  -0.0420
 HS3  C2    C  CR16  0  -0.372  -2.8327   0.5928   1.1596
 HS3  C1    C  CR16  0  -0.217  -1.6842  -0.1750   1.2798
 HS3  O5    O  O2    0  -0.458  -4.6521   1.3081  -0.2561
 HS3  C10   C  CH3   0  -0.442  -5.1488   2.1360   0.7820
 HS3  H9    H  HCH1  0   0.339   1.5699   0.4085   1.1234
 HS3  H7    H  HCH2  0   0.241   0.0635   1.3857  -0.6090
 HS3  H7A   H  HCH2  0   0.235   1.3896   2.4413  -0.1198
 HS3  HO4   H  HOH1  0   0.472   1.1948   2.2045  -2.4715
 HS3  HN2   H  HNC1  0   0.421   1.3877  -1.0328  -1.4625
 HS3  H6    H  HCR6  0   0.287  -1.6194  -1.5343  -1.8358
 HS3  H5    H  HCR6  0   0.282  -3.6435  -0.1731  -2.0465
 HS3  H2    H  HCR6  0   0.296  -3.1586   1.1734   2.0111
 HS3  H1    H  HCR6  0   0.290  -1.1474  -0.1719   2.2186
 HS3  H10   H  HCH3  0   0.237  -5.4319   1.5556   1.6632
 HS3  H10A  H  HCH3  0   0.237  -4.4218   2.8973   1.0736
 HS3  H10B  H  HCH3  0   0.267  -6.0335   2.6262   0.3850

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
 HS3  O3   C8    double    1.190  0.020  1.190
 HS3  C8   N1    single    1.487  0.020  1.487
 HS3  C8   C9    single    1.512  0.020  1.512
 HS3  N1   O6    double    1.188  0.020  1.188
 HS3  C9   C7    single    1.528  0.020  1.528
 HS3  C9   N2    single    1.444  0.020  1.444
 HS3  C7   O4    single    1.404  0.020  1.404
 HS3  N2   S1    single    1.649  0.020  1.649
 HS3  S1   O1    double    1.452  0.020  1.452
 HS3  S1   O2    double    1.453  0.020  1.453
 HS3  S1   C3    single    1.760  0.020  1.760
 HS3  C3   C6    aromatic  1.395  0.020  1.395
 HS3  C3   C1    aromatic  1.386  0.020  1.386
 HS3  C6   C5    aromatic  1.376  0.020  1.376
 HS3  C5   C4    aromatic  1.401  0.020  1.401
 HS3  C4   C2    aromatic  1.395  0.020  1.395
 HS3  C4   O5    single    1.335  0.020  1.335
 HS3  C2   C1    aromatic  1.387  0.020  1.387
 HS3  O5   C10   single    1.418  0.020  1.418
 HS3  C9   H9    single    0.970  0.020  1.090
 HS3  C7   H7    single    0.970  0.020  1.090
 HS3  C7   H7A   single    0.970  0.020  1.090
 HS3  O4   HO4   single    0.850  0.020  0.980
 HS3  N2   HN2   single    0.890  0.020  1.040
 HS3  C6   H6    single    0.930  0.020  1.080
 HS3  C5   H5    single    0.930  0.020  1.080
 HS3  C2   H2    single    0.930  0.020  1.080
 HS3  C1   H1    single    0.930  0.020  1.080
 HS3  C10  H10   single    0.970  0.020  1.090
 HS3  C10  H10A  single    0.970  0.020  1.090
 HS3  C10  H10B  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
 HS3  C9    C8   N1    112.79  3.000
 HS3  C9    C8   O3    127.28  3.000
 HS3  N1    C8   O3    119.82  3.000
 HS3  O6    N1   C8    111.94  3.000
 HS3  H9    C9   N2    109.73  3.000
 HS3  H9    C9   C7    107.94  3.000
 HS3  N2    C9   C7    113.93  3.000
 HS3  H9    C9   C8    107.04  3.000
 HS3  N2    C9   C8    108.49  3.000
 HS3  C7    C9   C8    109.49  3.000
 HS3  H7A   C7   H7    107.29  3.000
 HS3  H7A   C7   O4    112.52  3.000
 HS3  H7    C7   O4    112.69  3.000
 HS3  H7A   C7   C9    109.13  3.000
 HS3  H7    C7   C9    108.64  3.000
 HS3  O4    C7   C9    106.49  3.000
 HS3  HO4   O4   C7    108.95  3.000
 HS3  HN2   N2   S1    113.79  3.000
 HS3  HN2   N2   C9    115.48  3.000
 HS3  S1    N2   C9    120.58  3.000
 HS3  C3    S1   O2    108.05  3.000
 HS3  C3    S1   O1    108.60  3.000
 HS3  O2    S1   O1    120.66  3.000
 HS3  C3    S1   N2    107.02  3.000
 HS3  O2    S1   N2    106.52  3.000
 HS3  O1    S1   N2    105.24  3.000
 HS3  C1    C3   C6    120.49  3.000
 HS3  C1    C3   S1    120.29  3.000
 HS3  C6    C3   S1    119.15  3.000
 HS3  H6    C6   C5    119.19  3.000
 HS3  H6    C6   C3    121.16  3.000
 HS3  C5    C6   C3    119.65  3.000
 HS3  H5    C5   C4    119.46  3.000
 HS3  H5    C5   C6    120.19  3.000
 HS3  C4    C5   C6    120.35  3.000
 HS3  O5    C4   C2    124.30  3.000
 HS3  O5    C4   C5    116.06  3.000
 HS3  C2    C4   C5    119.64  3.000
 HS3  H2    C2   C1    118.61  3.000
 HS3  H2    C2   C4    121.53  3.000
 HS3  C1    C2   C4    119.86  3.000
 HS3  H1    C1   C2    119.00  3.000
 HS3  H1    C1   C3    120.99  3.000
 HS3  C2    C1   C3    120.01  3.000
 HS3  C10   O5   C4    118.95  3.000
 HS3  H10B  C10  H10A  108.96  3.000
 HS3  H10B  C10  H10   108.87  3.000
 HS3  H10A  C10  H10   109.11  3.000
 HS3  H10B  C10  O5    106.34  3.000
 HS3  H10A  C10  O5    111.67  3.000
 HS3  H10   C10  O5    111.79  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
 HS3  CONST_01  C4   C5   C6  C3    0.00   0.0  0
 HS3  CONST_02  C4   C2   C1  C3    0.00   0.0  0
 HS3  CONST_03  C2   C1   C3  C6    0.00   0.0  0
 HS3  CONST_04  C2   C4   C5  C6    0.00   0.0  0
 HS3  CONST_05  C1   C3   C6  C5    0.00   0.0  0
 HS3  CONST_06  C1   C2   C4  C5    0.00   0.0  0
 HS3  CONST_07  C5   C6   C3  S1  180.00   0.0  0
 HS3  CONST_08  C2   C1   C3  S1  180.00   0.0  0
 HS3  CONST_09  O5   C4   C5  C6  180.00   0.0  0
 HS3  CONST_10  O5   C4   C2  C1  180.00   0.0  0
 HS3  CONST_11  H5   C5   C6  C3  180.00   0.0  0
 HS3  CONST_12  H2   C2   C1  C3  180.00   0.0  0
 HS3  CONST_13  H1   C1   C3  C6  180.00   0.0  0
 HS3  CONST_14  H6   C6   C5  C4  180.00   0.0  0
 HS3  Var_01    C6   C3   S1  N2   76.83  30.0  2
 HS3  Var_02    C3   S1   N2  C9   64.75  30.0  3
 HS3  Var_03    H10  C10  O5  C4  -62.51  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
 HS3  chir_01  C9  C8  C7  N2  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
 HS3  plan-1  S1  0.020
 HS3  plan-1  C3  0.020
 HS3  plan-1  C6  0.020
 HS3  plan-1  C5  0.020
 HS3  plan-1  C4  0.020
 HS3  plan-1  C2  0.020
 HS3  plan-1  C1  0.020
 HS3  plan-1  O5  0.020
 HS3  plan-1  H6  0.020
 HS3  plan-1  H5  0.020
 HS3  plan-1  H2  0.020
 HS3  plan-1  H1  0.020
 HS3  plan-2  O3  0.020
 HS3  plan-2  C8  0.020
 HS3  plan-2  N1  0.020
 HS3  plan-2  O6  0.020
 HS3  plan-2  C9  0.020

