# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 08:14:18 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1sc(NC(=O)Cc2sccc2)nn1
#
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
 1GO  1GO  N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide  ligand  26  18  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1GO
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
 1GO  C10  C  C     0   0.566  -1.7925   0.1745   0.2211
 1GO  C13  C  CR5   0  -0.124  -4.2827   0.4247   0.2785
 1GO  C15  C  CR15  0  -0.183  -6.2680  -0.4845   1.0708
 1GO  N01  N  NC2   0  -0.884   4.9789  -0.3391  -1.6742
 1GO  O03  O  OS    0  -0.622   5.1531  -1.3607   0.6572
 1GO  O04  O  OS    0  -0.645   5.1325   1.1461   0.3153
 1GO  C05  C  CR5   0  -0.154   2.9493  -0.1740   0.0238
 1GO  N06  N  N     0  -0.180   2.2420  -1.2284   0.2000
 1GO  N07  N  N     0  -0.267   0.9228  -0.9842   0.2296
 1GO  C08  C  CR5   0   0.345   0.6527   0.2786   0.0740
 1GO  N09  N  NH1   0  -0.721  -0.5893   0.8394   0.0696
 1GO  O11  O  O     0  -0.394  -1.8801  -1.0180   0.3494
 1GO  C12  C  CH2   0  -0.698  -2.9737   1.1273   0.2156
 1GO  C14  C  CR15  0  -0.228  -5.0956   0.2669   1.3601
 1GO  C16  C  CR15  0  -0.468  -6.3228  -0.8846  -0.2284
 1GO  S17  S  S2    0   0.213  -4.9515  -0.3501  -1.1060
 1GO  S18  S  S2    0   0.277   2.0530   1.2843  -0.1242
 1GO  H1   H  HCR5  0   0.267  -7.0333  -0.7141   1.7982
 1GO  H2   H  HNC2  0   0.432   5.1307  -1.2889  -1.9929
 1GO  H3   H  HNC2  0   0.435   5.6589   0.3161  -2.0422
 1GO  H4   H  HNH1  0   0.445  -0.6384   1.8412  -0.0513
 1GO  H5   H  HCH2  0   0.325  -2.8778   1.7909   1.0801
 1GO  H6   H  HCH2  0   0.315  -2.9043   1.7733  -0.6650
 1GO  H7   H  HCR5  0   0.265  -4.8637   0.6752   2.3343
 1GO  H8   H  HCR5  0   0.296  -7.0941  -1.4593  -0.7173
 1GO  S02  S  S     0   1.387   4.7193  -0.1888  -0.0711

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
 1GO  C16  S17  aromatic  1.714  0.020  1.714
 1GO  C16  C15  aromatic  1.361  0.020  1.361
 1GO  S17  C13  aromatic  1.722  0.020  1.722
 1GO  C15  C14  aromatic  1.422  0.020  1.422
 1GO  C13  C14  aromatic  1.362  0.020  1.362
 1GO  C13  C12  single    1.487  0.020  1.487
 1GO  C12  C10  single    1.518  0.020  1.518
 1GO  C10  O11  double    1.203  0.020  1.203
 1GO  C10  N09  single    1.383  0.020  1.383
 1GO  N09  C08  single    1.363  0.020  1.363
 1GO  C08  N07  aromatic  1.301  0.020  1.301
 1GO  C08  S18  aromatic  1.735  0.020  1.735
 1GO  N07  N06  aromatic  1.342  0.020  1.342
 1GO  S18  C05  aromatic  1.718  0.020  1.718
 1GO  N06  C05  aromatic  1.282  0.020  1.282
 1GO  C05  S02  single    1.773  0.020  1.773
 1GO  N01  S02  single    1.631  0.020  1.631
 1GO  O04  S02  double    1.450  0.020  1.450
 1GO  S02  O03  double    1.446  0.020  1.446
 1GO  C15  H1   single    0.930  0.020  1.080
 1GO  N01  H2   single    0.890  0.020  1.040
 1GO  N01  H3   single    0.890  0.020  1.040
 1GO  N09  H4   single    0.860  0.020  1.020
 1GO  C12  H5   single    0.970  0.020  1.090
 1GO  C12  H6   single    0.970  0.020  1.090
 1GO  C14  H7   single    0.930  0.020  1.080
 1GO  C16  H8   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
 1GO  C12  C10  O11  124.49  3.000
 1GO  O11  C10  N09  123.49  3.000
 1GO  C12  C10  N09  112.02  3.000
 1GO  S17  C13  C14  110.77  3.000
 1GO  C14  C13  C12  127.85  3.000
 1GO  S17  C13  C12  121.37  3.000
 1GO  H1   C15  C16  123.49  3.000
 1GO  H1   C15  C14  124.00  3.000
 1GO  C16  C15  C14  112.51  3.000
 1GO  H3   N01  H2   113.04  3.000
 1GO  H3   N01  S02  113.84  3.000
 1GO  H2   N01  S02  114.80  3.000
 1GO  S18  C05  N06  114.97  3.000
 1GO  N06  C05  S02  123.47  3.000
 1GO  S18  C05  S02  121.56  3.000
 1GO  N07  N06  C05  113.32  3.000
 1GO  C08  N07  N06  112.22  3.000
 1GO  S18  C08  N09  119.77  3.000
 1GO  S18  C08  N07  114.12  3.000
 1GO  N09  C08  N07  126.10  3.000
 1GO  H4   N09  C08  116.92  3.000
 1GO  H4   N09  C10  116.59  3.000
 1GO  C08  N09  C10  126.49  3.000
 1GO  H6   C12  H5   105.80  3.000
 1GO  H6   C12  C13  111.64  3.000
 1GO  H5   C12  C13  109.28  3.000
 1GO  H6   C12  C10  108.92  3.000
 1GO  H5   C12  C10  108.04  3.000
 1GO  C13  C12  C10  112.85  3.000
 1GO  H7   C14  C15  124.02  3.000
 1GO  H7   C14  C13  122.93  3.000
 1GO  C15  C14  C13  113.06  3.000
 1GO  H8   C16  S17  120.41  3.000
 1GO  H8   C16  C15  128.18  3.000
 1GO  S17  C16  C15  111.41  3.000
 1GO  C16  S17  C13   92.26  3.000
 1GO  C08  S18  C05   85.37  3.000
 1GO  C05  S02  O04  105.23  3.000
 1GO  O04  S02  O03  121.76  3.000
 1GO  C05  S02  O03  106.22  3.000
 1GO  O03  S02  N01  111.87  3.000
 1GO  O04  S02  N01  107.54  3.000
 1GO  C05  S02  N01  102.26  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
 1GO  CONST_01  C15  C16  S17  C13    0.00   0.0  0
 1GO  CONST_02  C16  C15  C14  C13    0.00   0.0  0
 1GO  CONST_03  S17  C13  C14  C15    0.00   0.0  0
 1GO  CONST_04  N07  C08  S18  C05    0.00   0.0  0
 1GO  CONST_05  C08  N07  N06  C05    0.00   0.0  0
 1GO  CONST_06  S18  C08  N07  N06    0.00   0.0  0
 1GO  CONST_07  C08  S18  C05  N06    0.00   0.0  0
 1GO  CONST_08  S18  C05  N06  N07    0.00   0.0  0
 1GO  CONST_09  S17  C16  C15  C14    0.00   0.0  0
 1GO  CONST_10  C16  S17  C13  C14    0.00   0.0  0
 1GO  CONST_11  C12  C13  C14  C15  180.00   0.0  0
 1GO  CONST_12  C08  S18  C05  S02  180.00   0.0  0
 1GO  CONST_13  N07  N06  C05  S02  180.00   0.0  0
 1GO  CONST_14  N09  C08  S18  C05  180.00   0.0  0
 1GO  CONST_15  N09  C08  N07  N06  180.00   0.0  0
 1GO  CONST_16  C16  S17  C13  C12  180.00   0.0  0
 1GO  CONST_17  H8   C16  S17  C13  180.00   0.0  0
 1GO  CONST_18  H1   C15  C14  C13  180.00   0.0  0
 1GO  CONST_19  H7   C14  C15  C16  180.00   0.0  0
 1GO  CONST_20  N07  C08  N09  C10    0.00   0.0  0
 1GO  CONST_21  S18  C08  N09  C10  180.00   0.0  0
 1GO  CONST_22  H4   N09  C08  N07  180.00   0.0  0
 1GO  CONST_23  C12  C10  N09  C08  180.00   0.0  0
 1GO  CONST_24  O11  C10  N09  C08    0.00   0.0  0
 1GO  Var_01    S17  C13  C12  C10  -76.82  30.0  1
 1GO  Var_02    S18  C05  S02  N01  -87.62  30.0  1
 1GO  Var_03    O11  C10  C12  C13   -4.58  30.0  3
 1GO  Var_04    H2   N01  S02  C05  -95.51  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
 1GO  plan-1  C05  0.020
 1GO  plan-1  N06  0.020
 1GO  plan-1  N07  0.020
 1GO  plan-1  C08  0.020
 1GO  plan-1  N09  0.020
 1GO  plan-1  S18  0.020
 1GO  plan-1  S02  0.020
 1GO  plan-2  C13  0.020
 1GO  plan-2  C15  0.020
 1GO  plan-2  C12  0.020
 1GO  plan-2  C14  0.020
 1GO  plan-2  C16  0.020
 1GO  plan-2  S17  0.020
 1GO  plan-2  H1   0.020
 1GO  plan-2  H7   0.020
 1GO  plan-2  H8   0.020
 1GO  plan-3  C10  0.020
 1GO  plan-3  C08  0.020
 1GO  plan-3  N09  0.020
 1GO  plan-3  O11  0.020
 1GO  plan-3  C12  0.020
 1GO  plan-3  H4   0.020

