# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 08:46:08 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCCNCS
#
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
 STB  STB  4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide  ligand  39  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_STB
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
 STB  C1    C  CR6   0  -0.018  -0.7788  -0.1843   1.4479
 STB  C2    C  CR16  0  -0.261  -1.3314  -1.0064   2.4290
 STB  C3    C  CR16  0  -0.203  -0.8554  -0.9666   3.7256
 STB  C4    C  CR6   0  -0.206   0.2017  -0.1178   4.0326
 STB  C5    C  CR16  0  -0.222   0.7764   0.6933   3.0696
 STB  C6    C  CR16  0  -0.276   0.2773   0.6583   1.7750
 STB  C7    C  C     0   0.527  -1.3101  -0.2894   0.0498
 STB  O7    O  O     0  -0.484  -1.7432  -1.3535  -0.3706
 STB  N     N  NH1   0  -0.640  -1.2820   0.8383  -0.6718
 STB  C1'   C  CH2   0  -0.284  -1.6369   0.8929  -2.0745
 STB  C2'   C  CH2   0  -0.430  -0.4595   0.5759  -2.9897
 STB  C3'   C  CH2   0  -0.447  -0.8343   0.6794  -4.4616
 STB  C4'   C  CH2   0  -0.248   0.3449   0.3784  -5.3733
 STB  N5'   N  NH1   0  -0.564  -0.0337   0.4822  -6.7683
 STB  C6'   C  CH2   0  -0.415   1.0218   0.3441  -7.7077
 STB  S7'   S  S2    0  -0.299   1.9582  -1.2662  -7.7108
 STB  S     S  S     0   1.364   0.7959  -0.0615   5.7021
 STB  O1S   O  OS    0  -0.664  -0.3376   0.0006   6.6123
 STB  O2S   O  OS    0  -0.649   1.8048   0.9856   5.7765
 STB  N3S   N  NC2   0  -0.887   1.4242  -1.5766   5.8648
 STB  H2    H  HCR6  0   0.276  -2.1453  -1.6744   2.1824
 STB  H3    H  HCR6  0   0.290  -1.2998  -1.6019   4.4800
 STB  H5    H  HCR6  0   0.290   1.6065   1.3438   3.3061
 STB  H6    H  HCR6  0   0.274   0.7465   1.2819   1.0253
 STB  HN    H  HNH1  0   0.411  -0.9573   1.6901  -0.2447
 STB  H1'1  H  HCH2  0   0.243  -2.4589   0.2008  -2.2603
 STB  H1'2  H  HCH2  0   0.251  -2.0114   1.8966  -2.2786
 STB  H2'1  H  HCH2  0   0.224   0.3605   1.2655  -2.7681
 STB  H2'2  H  HCH2  0   0.228  -0.0936  -0.4308  -2.7690
 STB  H3'1  H  HCH2  0   0.222  -1.6503  -0.0178  -4.6819
 STB  H3'2  H  HCH2  0   0.223  -1.2122   1.6822  -4.6810
 STB  H4'1  H  HCH2  0   0.219   1.1445   1.1021  -5.1854
 STB  H4'2  H  HCH2  0   0.200   0.7575  -0.6102  -5.1253
 STB  HN5   H  HNH1  0   0.352  -0.7868  -0.1604  -6.9802
 STB  H6'1  H  HCH2  0   0.282   0.6429   0.4938  -8.7166
 STB  H6'2  H  HCH2  0   0.271   1.7932   1.0913  -7.5198
 STB  HS7   H  HSH1  0   0.211   0.9733  -2.0158  -8.2194
 STB  HN31  H  HNC2  0   0.422   1.4789  -1.8580   6.8390
 STB  HN32  H  HNC2  0   0.418   2.3250  -1.6864   5.4106

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
 STB  C1   C2    aromatic  1.394  0.020  1.394
 STB  C1   C6    aromatic  1.390  0.020  1.390
 STB  C1   C7    single    1.499  0.020  1.499
 STB  C2   C3    aromatic  1.382  0.020  1.382
 STB  C2   H2    single    0.930  0.020  1.080
 STB  C3   C4    aromatic  1.390  0.020  1.390
 STB  C3   H3    single    0.930  0.020  1.080
 STB  C4   C5    aromatic  1.384  0.020  1.384
 STB  C4   S     single    1.773  0.020  1.773
 STB  C5   C6    aromatic  1.388  0.020  1.388
 STB  C5   H5    single    0.930  0.020  1.080
 STB  C6   H6    single    0.930  0.020  1.080
 STB  C7   O7    double    1.223  0.020  1.223
 STB  C7   N     single    1.339  0.020  1.339
 STB  N    C1'   single    1.448  0.020  1.448
 STB  N    HN    single    0.860  0.020  1.020
 STB  C1'  C2'   single    1.525  0.020  1.525
 STB  C1'  H1'1  single    0.970  0.020  1.090
 STB  C1'  H1'2  single    0.970  0.020  1.090
 STB  C2'  C3'   single    1.522  0.020  1.522
 STB  C2'  H2'1  single    0.970  0.020  1.090
 STB  C2'  H2'2  single    0.970  0.020  1.090
 STB  C3'  C4'   single    1.521  0.020  1.521
 STB  C3'  H3'1  single    0.970  0.020  1.090
 STB  C3'  H3'2  single    0.970  0.020  1.090
 STB  C4'  N5'   single    1.449  0.020  1.449
 STB  C4'  H4'1  single    0.970  0.020  1.090
 STB  C4'  H4'2  single    0.970  0.020  1.090
 STB  N5'  C6'   single    1.420  0.020  1.420
 STB  N5'  HN5   single    0.890  0.020  1.040
 STB  C6'  S7'   single    1.863  0.020  1.863
 STB  C6'  H6'1  single    0.970  0.020  1.090
 STB  C6'  H6'2  single    0.970  0.020  1.090
 STB  S7'  HS7   single    1.200  0.020  1.300
 STB  S    O1S   double    1.455  0.020  1.455
 STB  S    O2S   double    1.456  0.020  1.456
 STB  S    N3S   single    1.648  0.020  1.648
 STB  N3S  HN31  single    0.890  0.020  1.040
 STB  N3S  HN32  single    0.890  0.020  1.040

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
 STB  C7    C1   C6    122.08  3.000
 STB  C7    C1   C2    118.32  3.000
 STB  C6    C1   C2    119.54  3.000
 STB  H2    C2   C3    119.41  3.000
 STB  H2    C2   C1    120.14  3.000
 STB  C3    C2   C1    120.45  3.000
 STB  H3    C3   C4    121.13  3.000
 STB  H3    C3   C2    119.73  3.000
 STB  C4    C3   C2    119.13  3.000
 STB  S     C4   C5    119.83  3.000
 STB  S     C4   C3    118.83  3.000
 STB  C5    C4   C3    121.33  3.000
 STB  H5    C5   C6    119.70  3.000
 STB  H5    C5   C4    121.29  3.000
 STB  C6    C5   C4    119.00  3.000
 STB  H6    C6   C5    118.41  3.000
 STB  H6    C6   C1    121.04  3.000
 STB  C5    C6   C1    120.53  3.000
 STB  N     C7   O7    123.70  3.000
 STB  N     C7   C1    115.85  3.000
 STB  O7    C7   C1    120.45  3.000
 STB  HN    N    C1'   117.27  3.000
 STB  HN    N    C7    119.39  3.000
 STB  C1'   N    C7    123.27  3.000
 STB  H1'2  C1'  H1'1  107.06  3.000
 STB  H1'2  C1'  C2'   110.14  3.000
 STB  H1'1  C1'  C2'   110.36  3.000
 STB  H1'2  C1'  N     107.47  3.000
 STB  H1'1  C1'  N     109.02  3.000
 STB  C2'   C1'  N     112.60  3.000
 STB  H2'2  C2'  H2'1  106.77  3.000
 STB  H2'2  C2'  C3'   109.88  3.000
 STB  H2'1  C2'  C3'   109.72  3.000
 STB  H2'2  C2'  C1'   109.19  3.000
 STB  H2'1  C2'  C1'   109.04  3.000
 STB  C3'   C2'  C1'   112.10  3.000
 STB  H3'2  C3'  H3'1  106.60  3.000
 STB  H3'2  C3'  C4'   109.21  3.000
 STB  H3'1  C3'  C4'   109.33  3.000
 STB  H3'2  C3'  C2'   109.95  3.000
 STB  H3'1  C3'  C2'   109.54  3.000
 STB  C4'   C3'  C2'   112.05  3.000
 STB  H4'2  C4'  H4'1  106.35  3.000
 STB  H4'2  C4'  N5'   112.31  3.000
 STB  H4'1  C4'  N5'   107.98  3.000
 STB  H4'2  C4'  C3'   109.49  3.000
 STB  H4'1  C4'  C3'   109.43  3.000
 STB  N5'   C4'  C3'   111.12  3.000
 STB  HN5   N5'  C6'   110.65  3.000
 STB  HN5   N5'  C4'   110.51  3.000
 STB  C6'   N5'  C4'   115.83  3.000
 STB  H6'2  C6'  H6'1  108.17  3.000
 STB  H6'2  C6'  S7'   103.71  3.000
 STB  H6'1  C6'  S7'   107.01  3.000
 STB  H6'2  C6'  N5'   110.20  3.000
 STB  H6'1  C6'  N5'   109.96  3.000
 STB  S7'   C6'  N5'   117.32  3.000
 STB  HS7   S7'  C6'    96.60  3.000
 STB  N3S   S    O2S   113.07  3.000
 STB  N3S   S    O1S   105.93  3.000
 STB  O2S   S    O1S   118.50  3.000
 STB  N3S   S    C4    101.04  3.000
 STB  O2S   S    C4    107.65  3.000
 STB  O1S   S    C4    109.23  3.000
 STB  HN32  N3S  HN31  110.58  3.000
 STB  HN32  N3S  S     113.18  3.000
 STB  HN31  N3S  S     111.71  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
 STB  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 STB  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 STB  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 STB  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 STB  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 STB  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 STB  CONST_07  S     C4   C3   C2    180.00   0.0  0
 STB  CONST_08  C7    C1   C2   C3    180.00   0.0  0
 STB  CONST_09  C7    C1   C6   C5    180.00   0.0  0
 STB  CONST_10  S     C4   C5   C6    180.00   0.0  0
 STB  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 STB  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 STB  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 STB  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 STB  CONST_15  C1'   N    C7   C1    180.00   0.0  0
 STB  CONST_16  HN    N    C7   C1      0.00   0.0  0
 STB  CONST_17  C1'   N    C7   O7      0.00   0.0  0
 STB  Var_01    O7    C7   C1   C2    -30.79  30.0  2
 STB  Var_02    O1S   S    C4   C3    -44.80  30.0  2
 STB  Var_03    HN31  N3S  S    C4   -157.39  30.0  3
 STB  Var_04    C2'   C1'  N    C7    -86.56  30.0  3
 STB  Var_05    C3'   C2'  C1'  N    -178.20  30.0  3
 STB  Var_06    C4'   C3'  C2'  C1'   179.35  30.0  3
 STB  Var_07    N5'   C4'  C3'  C2'   179.99  30.0  3
 STB  Var_08    C6'   N5'  C4'  C3'   174.32  30.0  3
 STB  Var_09    S7'   C6'  N5'  C4'    60.67  30.0  3

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
 STB  plan-1  C1   0.020
 STB  plan-1  C2   0.020
 STB  plan-1  C3   0.020
 STB  plan-1  C4   0.020
 STB  plan-1  C5   0.020
 STB  plan-1  C6   0.020
 STB  plan-1  C7   0.020
 STB  plan-1  S    0.020
 STB  plan-1  H2   0.020
 STB  plan-1  H3   0.020
 STB  plan-1  H5   0.020
 STB  plan-1  H6   0.020
 STB  plan-2  C1   0.020
 STB  plan-2  C7   0.020
 STB  plan-2  O7   0.020
 STB  plan-2  N    0.020
 STB  plan-2  C1'  0.020
 STB  plan-2  HN   0.020

