# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 05:49:32 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-(4-aminobutyl)-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCNC(=O)c1ccc(cc1)[S](N)(=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
 SAB  SAB  N-(4-aminobutyl)-4-sulfamoylbenzamide  ligand  35  18  .  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_SAB
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
 SAB  C1    C  CR6   0  -0.020  -0.7316   0.1821  -0.1788
 SAB  C2    C  CR16  0  -0.259  -1.6412  -0.0522  -1.2088
 SAB  C3    C  CR16  0  -0.207  -1.2074  -0.1645  -2.5164
 SAB  C4    C  CR6   0  -0.206   0.1465  -0.0212  -2.7936
 SAB  C5    C  CR16  0  -0.219   1.0659   0.2214  -1.7873
 SAB  C6    C  CR16  0  -0.277   0.6195   0.3224  -0.4777
 SAB  C7    C  C     0   0.538  -1.2635   0.3251   1.2155
 SAB  O7    O  O     0  -0.485  -2.4010   0.7302   1.4116
 SAB  N     N  NH1   0  -0.653  -0.4240  -0.0061   2.2042
 SAB  C1'   C  CH2   0  -0.235  -0.7854   0.1012   3.6039
 SAB  C2'   C  CH2   0  -0.477   0.4326  -0.1144   4.4869
 SAB  C3'   C  CH2   0  -0.429   0.0953   0.0292   5.9641
 SAB  C4'   C  CH2   0  -0.271   1.3055  -0.1880   6.8596
 SAB  N4'   N  NH2   0  -0.801   0.9445  -0.0472   8.2625
 SAB  S     S  S     0   1.365   0.6968  -0.1481  -4.4743
 SAB  O1S   O  OS    0  -0.648   2.1440  -0.3046  -4.4548
 SAB  O2S   O  OS    0  -0.663  -0.1019  -1.1461  -5.1690
 SAB  N3S   N  NC2   0  -0.887   0.2155   1.3138  -5.0699
 SAB  H2    H  HCR6  0   0.275  -2.6950  -0.1535  -0.9887
 SAB  H3    H  HCR6  0   0.290  -1.9214  -0.3568  -3.3060
 SAB  H5    H  HCR6  0   0.290   2.1184   0.3378  -2.0044
 SAB  H6    H  HCR6  0   0.274   1.3444   0.5366   0.2967
 SAB  HN    H  HNH1  0   0.409   0.4357  -0.4815   1.9814
 SAB  H1'1  H  HCH2  0   0.234  -1.5629  -0.6280   3.8533
 SAB  H1'2  H  HCH2  0   0.238  -1.2067   1.0915   3.7886
 SAB  H2'1  H  HCH2  0   0.232   1.2105   0.6052   4.2139
 SAB  H2'2  H  HCH2  0   0.231   0.8454  -1.1113   4.3006
 SAB  H3'1  H  HCH2  0   0.220  -0.6880  -0.6829   6.2403
 SAB  H3'2  H  HCH2  0   0.218  -0.3131   1.0292   6.1473
 SAB  H4'1  H  HCH2  0   0.189   2.1086   0.4933   6.5415
 SAB  H4'2  H  HCH2  0   0.213   1.6868  -1.2010   6.7046
 SAB  HN41  H  HNH2  0   0.346   1.7520  -0.2409   8.8407
 SAB  HN42  H  HNH2  0   0.337   0.7027   0.9185   8.4486
 SAB  HN31  H  HNC2  0   0.421   0.1370   1.2959  -6.0824
 SAB  HN32  H  HNC2  0   0.418   0.8162   2.0774  -4.7756

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
 SAB  C1   C2    aromatic  1.394  0.020  1.394
 SAB  C1   C6    aromatic  1.391  0.020  1.391
 SAB  C1   C7    single    1.499  0.020  1.499
 SAB  C2   C3    aromatic  1.382  0.020  1.382
 SAB  C2   H2    single    0.930  0.020  1.080
 SAB  C3   C4    aromatic  1.389  0.020  1.389
 SAB  C3   H3    single    0.930  0.020  1.080
 SAB  C4   C5    aromatic  1.384  0.020  1.384
 SAB  C4   S     single    1.773  0.020  1.773
 SAB  C5   C6    aromatic  1.387  0.020  1.387
 SAB  C5   H5    single    0.930  0.020  1.080
 SAB  C6   H6    single    0.930  0.020  1.080
 SAB  C7   O7    double    1.223  0.020  1.223
 SAB  C7   N     single    1.339  0.020  1.339
 SAB  N    C1'   single    1.450  0.020  1.450
 SAB  N    HN    single    0.860  0.020  1.020
 SAB  C1'  C2'   single    1.520  0.020  1.520
 SAB  C1'  H1'1  single    0.970  0.020  1.090
 SAB  C1'  H1'2  single    0.970  0.020  1.090
 SAB  C2'  C3'   single    1.522  0.020  1.522
 SAB  C2'  H2'1  single    0.970  0.020  1.090
 SAB  C2'  H2'2  single    0.970  0.020  1.090
 SAB  C3'  C4'   single    1.521  0.020  1.521
 SAB  C3'  H3'1  single    0.970  0.020  1.090
 SAB  C3'  H3'2  single    0.970  0.020  1.090
 SAB  C4'  N4'   single    1.455  0.020  1.455
 SAB  C4'  H4'1  single    0.970  0.020  1.090
 SAB  C4'  H4'2  single    0.970  0.020  1.090
 SAB  N4'  HN41  single    0.890  0.020  1.040
 SAB  N4'  HN42  single    0.890  0.020  1.040
 SAB  S    O1S   double    1.456  0.020  1.456
 SAB  S    O2S   double    1.455  0.020  1.455
 SAB  S    N3S   single    1.650  0.020  1.650
 SAB  N3S  HN31  single    0.890  0.020  1.040
 SAB  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
 SAB  C7    C1   C6    122.33  3.000
 SAB  C7    C1   C2    118.15  3.000
 SAB  C6    C1   C2    119.48  3.000
 SAB  H2    C2   C3    119.39  3.000
 SAB  H2    C2   C1    120.09  3.000
 SAB  C3    C2   C1    120.52  3.000
 SAB  H3    C3   C4    121.06  3.000
 SAB  H3    C3   C2    119.85  3.000
 SAB  C4    C3   C2    119.09  3.000
 SAB  S     C4   C5    119.70  3.000
 SAB  S     C4   C3    118.96  3.000
 SAB  C5    C4   C3    121.34  3.000
 SAB  H5    C5   C6    119.67  3.000
 SAB  H5    C5   C4    121.29  3.000
 SAB  C6    C5   C4    119.03  3.000
 SAB  H6    C6   C5    118.32  3.000
 SAB  H6    C6   C1    121.13  3.000
 SAB  C5    C6   C1    120.53  3.000
 SAB  N     C7   O7    123.14  3.000
 SAB  N     C7   C1    116.16  3.000
 SAB  O7    C7   C1    120.70  3.000
 SAB  HN    N    C1'   117.46  3.000
 SAB  HN    N    C7    119.25  3.000
 SAB  C1'   N    C7    122.58  3.000
 SAB  H1'2  C1'  H1'1  106.95  3.000
 SAB  H1'2  C1'  C2'   109.85  3.000
 SAB  H1'1  C1'  C2'   110.03  3.000
 SAB  H1'2  C1'  N     109.06  3.000
 SAB  H1'1  C1'  N     110.34  3.000
 SAB  C2'   C1'  N     110.53  3.000
 SAB  H2'2  C2'  H2'1  106.75  3.000
 SAB  H2'2  C2'  C3'   109.55  3.000
 SAB  H2'1  C2'  C3'   109.74  3.000
 SAB  H2'2  C2'  C1'   109.41  3.000
 SAB  H2'1  C2'  C1'   109.36  3.000
 SAB  C3'   C2'  C1'   111.90  3.000
 SAB  H3'2  C3'  H3'1  106.56  3.000
 SAB  H3'2  C3'  C4'   109.17  3.000
 SAB  H3'1  C3'  C4'   109.15  3.000
 SAB  H3'2  C3'  C2'   109.33  3.000
 SAB  H3'1  C3'  C2'   110.02  3.000
 SAB  C4'   C3'  C2'   112.43  3.000
 SAB  H4'2  C4'  H4'1  106.15  3.000
 SAB  H4'2  C4'  N4'   108.23  3.000
 SAB  H4'1  C4'  N4'   113.57  3.000
 SAB  H4'2  C4'  C3'   109.04  3.000
 SAB  H4'1  C4'  C3'   108.80  3.000
 SAB  N4'   C4'  C3'   110.87  3.000
 SAB  HN42  N4'  HN41  105.55  3.000
 SAB  HN42  N4'  C4'   109.18  3.000
 SAB  HN41  N4'  C4'   109.53  3.000
 SAB  N3S   S    O2S   105.97  3.000
 SAB  N3S   S    O1S   112.95  3.000
 SAB  O2S   S    O1S   118.58  3.000
 SAB  N3S   S    C4    100.85  3.000
 SAB  O2S   S    C4    109.35  3.000
 SAB  O1S   S    C4    107.67  3.000
 SAB  HN32  N3S  HN31  110.36  3.000
 SAB  HN32  N3S  S     112.90  3.000
 SAB  HN31  N3S  S     111.51  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
 SAB  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 SAB  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 SAB  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 SAB  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 SAB  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 SAB  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 SAB  CONST_07  S     C4   C3   C2    180.00   0.0  0
 SAB  CONST_08  C7    C1   C2   C3    180.00   0.0  0
 SAB  CONST_09  C7    C1   C6   C5    180.00   0.0  0
 SAB  CONST_10  S     C4   C5   C6    180.00   0.0  0
 SAB  CONST_11  H3    C3   C2   C1    180.00   0.0  0
 SAB  CONST_12  H5    C5   C6   C1    180.00   0.0  0
 SAB  CONST_13  H6    C6   C1   C2    180.00   0.0  0
 SAB  CONST_14  H2    C2   C3   C4    180.00   0.0  0
 SAB  CONST_15  C1'   N    C7   C1    180.00   0.0  0
 SAB  CONST_16  HN    N    C7   C1      0.00   0.0  0
 SAB  CONST_17  C1'   N    C7   O7      0.00   0.0  0
 SAB  Var_01    O7    C7   C1   C2    -27.32  30.0  2
 SAB  Var_02    O1S   S    C4   C3   -165.74  30.0  2
 SAB  Var_03    HN31  N3S  S    C4   -159.03  30.0  3
 SAB  Var_04    C2'   C1'  N    C7   -170.36  30.0  3
 SAB  Var_05    C3'   C2'  C1'  N     178.45  30.0  3
 SAB  Var_06    C4'   C3'  C2'  C1'   179.85  30.0  3
 SAB  Var_07    N4'   C4'  C3'  C2'  -179.82  30.0  3
 SAB  Var_08    HN41  N4'  C4'  C3'   177.18  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
 SAB  plan-1  C1   0.020
 SAB  plan-1  C2   0.020
 SAB  plan-1  C3   0.020
 SAB  plan-1  C4   0.020
 SAB  plan-1  C5   0.020
 SAB  plan-1  C6   0.020
 SAB  plan-1  C7   0.020
 SAB  plan-1  S    0.020
 SAB  plan-1  H2   0.020
 SAB  plan-1  H3   0.020
 SAB  plan-1  H5   0.020
 SAB  plan-1  H6   0.020
 SAB  plan-2  C1   0.020
 SAB  plan-2  C7   0.020
 SAB  plan-2  O7   0.020
 SAB  plan-2  N    0.020
 SAB  plan-2  C1'  0.020
 SAB  plan-2  HN   0.020

