# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 12:58:17 2022
#   Inital geometry file: a 80 line input string
#   Ligand name: N-[(4-methoxyphenyl)sulfonyl]-D-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N[C@H](C)C(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
 TBL  TBL  N-[(4-methoxyphenyl)sulfonyl]-D-alanine  ligand  29  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TBL
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
 TBL  O4    O  OS     0  -0.676   0.7585  -2.7478   0.1944
 TBL  S1    S  S      0   1.383   0.7810  -1.3617   0.6448
 TBL  O3    O  OS     0  -0.669   1.0641  -1.0590   2.0415
 TBL  N1    N  NC1    0  -0.760   1.8994  -0.6159  -0.2569
 TBL  C2    C  CH1    0  -0.183   2.4318   0.7183  -0.0163
 TBL  C10   C  CH3    0  -0.674   1.3782   1.8219   0.0348
 TBL  C1    C  C      0   0.424   3.4414   1.0197  -1.1592
 TBL  O2    O  O      0  -0.594   3.4184   0.2630  -2.1491
 TBL  O1    O  OC    -1  -0.598   4.1592   2.0164  -0.9827
 TBL  C3    C  C      0  -0.207  -0.8087  -0.6809   0.2683
 TBL  C4    C  C1     0  -0.225  -1.3267  -0.8457  -1.0150
 TBL  C5    C  C1     0  -0.331  -2.5531  -0.3073  -1.3349
 TBL  C6    C  C      0   0.398  -3.2864   0.4005  -0.3740
 TBL  C8    C  C1     0  -0.376  -2.7687   0.5525   0.9108
 TBL  C9    C  C1     0  -0.226  -1.5306   0.0095   1.2254
 TBL  O5    O  O2     0  -0.461  -4.4649   0.8912  -0.7759
 TBL  C7    C  CH3    0  -0.441  -5.2356   1.6490   0.1394
 TBL  HN1   H  HNC1   0   0.404   1.9836  -0.9129  -1.2253
 TBL  H2    H  HCH1   0   0.248   2.9839   0.7095   0.9266
 TBL  H10   H  HCH3   0   0.240   1.8674   2.7896   0.1314
 TBL  H10A  H  HCH3   0   0.225   0.7745   1.8299  -0.8744
 TBL  H10B  H  HCH3   0   0.234   0.7061   1.7106   0.8849
 TBL  H4    H  H      0   0.281  -0.7770  -1.3883  -1.7736
 TBL  H5    H  H      0   0.276  -2.9575  -0.4288  -2.3316
 TBL  H8    H  H      0   0.291  -3.3074   1.0895   1.6789
 TBL  H9    H  H      0   0.283  -1.1411   0.1396   2.2258
 TBL  H7    H  HCH3   0   0.234  -5.5328   1.0579   1.0089
 TBL  H7A   H  HCH3   0   0.235  -4.6994   2.5378   0.4800
 TBL  H7B   H  HCH3   0   0.264  -6.1294   1.9591  -0.3952

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
 TBL  S1   O4    double    1.458  0.020  1.458
 TBL  C3   S1    single    1.770  0.020  1.770
 TBL  O3   S1    double    1.457  0.020  1.457
 TBL  S1   N1    single    1.619  0.020  1.619
 TBL  C2   N1    single    1.456  0.020  1.456
 TBL  N1   HN1   single    0.890  0.020  1.040
 TBL  C1   C2    single    1.554  0.020  1.554
 TBL  C2   C10   single    1.527  0.020  1.527
 TBL  C2   H2    single    0.970  0.020  1.090
 TBL  C10  H10   single    0.970  0.020  1.090
 TBL  C10  H10A  single    0.970  0.020  1.090
 TBL  C10  H10B  single    0.970  0.020  1.090
 TBL  O2   C1    deloc     1.246  0.020  1.246
 TBL  C1   O1    deloc     1.241  0.020  1.241
 TBL  C9   C3    aromatic  1.383  0.020  1.383
 TBL  C3   C4    aromatic  1.394  0.020  1.394
 TBL  C5   C4    aromatic  1.377  0.020  1.377
 TBL  C4   H4    single    0.930  0.020  1.080
 TBL  C6   C5    aromatic  1.401  0.020  1.401
 TBL  C5   H5    single    0.930  0.020  1.080
 TBL  O5   C6    single    1.338  0.020  1.338
 TBL  C8   C6    aromatic  1.394  0.020  1.394
 TBL  C8   C9    aromatic  1.388  0.020  1.388
 TBL  C8   H8    single    0.930  0.020  1.080
 TBL  C9   H9    single    0.930  0.020  1.080
 TBL  C7   O5    single    1.416  0.020  1.416
 TBL  C7   H7    single    0.970  0.020  1.090
 TBL  C7   H7A   single    0.970  0.020  1.090
 TBL  C7   H7B   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
 TBL  C3    S1   N1    108.96  3.000
 TBL  N1    S1   O3    107.70  3.000
 TBL  C3    S1   O3    107.37  3.000
 TBL  N1    S1   O4    106.06  3.000
 TBL  O3    S1   O4    119.79  3.000
 TBL  C3    S1   O4    106.63  3.000
 TBL  HN1   N1   C2    113.25  3.000
 TBL  HN1   N1   S1    116.96  3.000
 TBL  C2    N1   S1    125.63  3.000
 TBL  H2    C2   C1    107.93  3.000
 TBL  H2    C2   C10   109.00  3.000
 TBL  C1    C2   C10   109.44  3.000
 TBL  H2    C2   N1    108.65  3.000
 TBL  C10   C2   N1    114.55  3.000
 TBL  C1    C2   N1    107.07  3.000
 TBL  H10B  C10  H10A  108.03  3.000
 TBL  H10B  C10  H10   107.39  3.000
 TBL  H10A  C10  H10   108.42  3.000
 TBL  H10B  C10  C2    112.22  3.000
 TBL  H10A  C10  C2    111.05  3.000
 TBL  H10   C10  C2    109.60  3.000
 TBL  O1    C1   O2    127.69  3.000
 TBL  O1    C1   C2    115.27  3.000
 TBL  O2    C1   C2    117.02  3.000
 TBL  C9    C3   C4    120.14  3.000
 TBL  C4    C3   S1    118.96  3.000
 TBL  C9    C3   S1    120.89  3.000
 TBL  H4    C4   C5    119.04  3.000
 TBL  H4    C4   C3    121.05  3.000
 TBL  C5    C4   C3    119.91  3.000
 TBL  H5    C5   C6    119.52  3.000
 TBL  H5    C5   C4    120.18  3.000
 TBL  C6    C5   C4    120.29  3.000
 TBL  O5    C6   C8    124.34  3.000
 TBL  C8    C6   C5    119.54  3.000
 TBL  O5    C6   C5    116.12  3.000
 TBL  H8    C8   C9    118.54  3.000
 TBL  H8    C8   C6    121.61  3.000
 TBL  C9    C8   C6    119.85  3.000
 TBL  H9    C9   C8    118.94  3.000
 TBL  H9    C9   C3    120.80  3.000
 TBL  C8    C9   C3    120.25  3.000
 TBL  C7    O5   C6    118.77  3.000
 TBL  H7B   C7   H7A   108.96  3.000
 TBL  H7B   C7   H7    108.80  3.000
 TBL  H7A   C7   H7    109.00  3.000
 TBL  H7B   C7   O5    106.40  3.000
 TBL  H7A   C7   O5    111.69  3.000
 TBL  H7    C7   O5    111.89  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
 TBL  CONST_01  C6  C8  C9  C3    0.00   0.0  0
 TBL  CONST_02  C6  C5  C4  C3    0.00   0.0  0
 TBL  CONST_03  C8  C9  C3  C4    0.00   0.0  0
 TBL  CONST_04  C8  C6  C5  C4    0.00   0.0  0
 TBL  CONST_05  C9  C3  C4  C5    0.00   0.0  0
 TBL  CONST_06  C9  C8  C6  C5    0.00   0.0  0
 TBL  CONST_07  C8  C9  C3  S1  180.00   0.0  0
 TBL  CONST_08  C5  C4  C3  S1  180.00   0.0  0
 TBL  CONST_09  O5  C6  C5  C4  180.00   0.0  0
 TBL  CONST_10  O5  C6  C8  C9  180.00   0.0  0
 TBL  CONST_11  H8  C8  C9  C3  180.00   0.0  0
 TBL  CONST_12  H5  C5  C4  C3  180.00   0.0  0
 TBL  CONST_13  H9  C9  C3  C4  180.00   0.0  0
 TBL  CONST_14  H4  C4  C5  C6  180.00   0.0  0
 TBL  Var_01    C9  C3  S1  O4  130.44  30.0  2
 TBL  Var_02    C3  S1  N1  C2   76.60  30.0  1
 TBL  Var_03    H7  C7  O5  C6  -62.37  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
 TBL  chir_01  C2  N1  C1  C10  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
 TBL  plan-1  S1  0.020
 TBL  plan-1  C3  0.020
 TBL  plan-1  C4  0.020
 TBL  plan-1  C5  0.020
 TBL  plan-1  C6  0.020
 TBL  plan-1  C8  0.020
 TBL  plan-1  C9  0.020
 TBL  plan-1  O5  0.020
 TBL  plan-1  H4  0.020
 TBL  plan-1  H5  0.020
 TBL  plan-1  H8  0.020
 TBL  plan-1  H9  0.020
 TBL  plan-2  C2  0.020
 TBL  plan-2  C1  0.020
 TBL  plan-2  O2  0.020
 TBL  plan-2  O1  0.020

