# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 09:46:04 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: 2-(butylamino)-~{N}-(4-sulfamoylphenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNCC(=O)Nc1ccc(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
 TG5  TG5  2-(butylamino)-~{N}-(4-sulfamoylphenyl)ethanamide  ligand  38  19  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TG5
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
 TG5  C01  C  CR16  0  -0.340  -1.5858  -1.5686  -0.0857
 TG5  C02  C  CR6   0   0.399  -0.7128  -0.4738  -0.0139
 TG5  C03  C  CR16  0  -0.306  -1.2477   0.8149   0.0488
 TG5  C04  C  CR16  0  -0.227  -2.6224   0.9944   0.0323
 TG5  C05  C  CR6   0  -0.219  -3.4714  -0.0967  -0.0486
 TG5  C06  C  CR16  0  -0.221  -2.9505  -1.3864  -0.0976
 TG5  N07  N  NH1   0  -0.747   0.6448  -0.7620  -0.0070
 TG5  C08  C  C     0   0.519   1.7125   0.0882   0.0108
 TG5  O09  O  O     0  -0.445   1.6188   1.2966   0.0456
 TG5  N10  N  NH1   0  -0.597   4.1514   0.2491   0.1390
 TG5  C11  C  CH2   0  -0.394   3.0404  -0.6476  -0.0218
 TG5  S12  S  S     0   1.359  -5.2251   0.1226  -0.0353
 TG5  O13  O  OS    0  -0.663  -5.7855  -0.8131   0.9269
 TG5  O14  O  OS    0  -0.656  -5.4943   1.5448   0.0927
 TG5  N15  N  NC2   0  -0.882  -5.8004  -0.3406  -1.5024
 TG5  C16  C  CH2   0  -0.254   5.4340  -0.4144  -0.0148
 TG5  C17  C  CH2   0  -0.433   6.5792   0.5842   0.0318
 TG5  C18  C  CH2   0  -0.424   7.9449  -0.0842  -0.0706
 TG5  C19  C  CH3   0  -0.661   9.0900   0.9188  -0.0454
 TG5  H1   H  HCR6  0   0.285  -1.1852  -2.5741  -0.1313
 TG5  H2   H  HCR6  0   0.294  -0.6086   1.6790   0.1144
 TG5  H3   H  HCR6  0   0.284  -3.0165   2.0000   0.0831
 TG5  H4   H  HCR6  0   0.286  -3.5969  -2.2533  -0.1478
 TG5  H5   H  HNH1  0   0.423   0.8674  -1.7464  -0.0473
 TG5  H6   H  HNH1  0   0.345   4.1105   0.6815   1.0542
 TG5  H8   H  HCH2  0   0.239   3.0045  -1.4669   0.7153
 TG5  H9   H  HCH2  0   0.275   3.1180  -1.1364  -0.9999
 TG5  H10  H  HNC2  0   0.417  -5.7946  -1.3422  -1.6546
 TG5  H11  H  HNC2  0   0.418  -5.3966   0.1600  -2.2858
 TG5  H12  H  HCH2  0   0.191   5.5979  -1.1957   0.7447
 TG5  H13  H  HCH2  0   0.218   5.4385  -0.9250  -0.9831
 TG5  H14  H  HCH2  0   0.216   6.4588   1.3072  -0.7808
 TG5  H15  H  HCH2  0   0.213   6.5269   1.1570   0.9650
 TG5  H16  H  HCH2  0   0.214   8.0626  -0.7978   0.7506
 TG5  H17  H  HCH2  0   0.213   7.9919  -0.6719  -0.9928
 TG5  H18  H  HCH3  0   0.217   9.0231   1.6117  -0.8856
 TG5  H19  H  HCH3  0   0.217   9.0732   1.5105   0.8718
 TG5  H20  H  HCH3  0   0.227  10.0594   0.4222  -0.0993

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
 TG5  C19  C18  single    1.522  0.020  1.522
 TG5  C18  C17  single    1.524  0.020  1.524
 TG5  C17  C16  single    1.520  0.020  1.520
 TG5  C16  N10  single    1.452  0.020  1.452
 TG5  N10  C11  single    1.437  0.020  1.437
 TG5  O09  C08  double    1.213  0.020  1.213
 TG5  C11  C08  single    1.518  0.020  1.518
 TG5  C08  N07  single    1.365  0.020  1.365
 TG5  N07  C02  single    1.388  0.020  1.388
 TG5  C02  C03  aromatic  1.397  0.020  1.397
 TG5  C02  C01  aromatic  1.402  0.020  1.402
 TG5  C03  C04  aromatic  1.386  0.020  1.386
 TG5  C01  C06  aromatic  1.377  0.020  1.377
 TG5  C04  C05  aromatic  1.385  0.020  1.385
 TG5  C06  C05  aromatic  1.392  0.020  1.392
 TG5  C05  S12  single    1.767  0.020  1.767
 TG5  N15  S12  single    1.643  0.020  1.643
 TG5  O13  S12  double    1.454  0.020  1.454
 TG5  S12  O14  double    1.453  0.020  1.453
 TG5  C01  H1   single    0.930  0.020  1.080
 TG5  C03  H2   single    0.930  0.020  1.080
 TG5  C04  H3   single    0.930  0.020  1.080
 TG5  C06  H4   single    0.930  0.020  1.080
 TG5  N07  H5   single    0.860  0.020  1.020
 TG5  N10  H6   single    0.890  0.020  1.040
 TG5  C11  H8   single    0.970  0.020  1.090
 TG5  C11  H9   single    0.970  0.020  1.090
 TG5  N15  H10  single    0.890  0.020  1.040
 TG5  N15  H11  single    0.890  0.020  1.040
 TG5  C16  H12  single    0.970  0.020  1.090
 TG5  C16  H13  single    0.970  0.020  1.090
 TG5  C17  H14  single    0.970  0.020  1.090
 TG5  C17  H15  single    0.970  0.020  1.090
 TG5  C18  H16  single    0.970  0.020  1.090
 TG5  C18  H17  single    0.970  0.020  1.090
 TG5  C19  H18  single    0.970  0.020  1.090
 TG5  C19  H19  single    0.970  0.020  1.090
 TG5  C19  H20  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
 TG5  H1   C01  C06  119.27  3.000
 TG5  H1   C01  C02  119.78  3.000
 TG5  C06  C01  C02  120.95  3.000
 TG5  N07  C02  C03  124.47  3.000
 TG5  C03  C02  C01  118.97  3.000
 TG5  N07  C02  C01  116.56  3.000
 TG5  H2   C03  C04  119.03  3.000
 TG5  H2   C03  C02  121.06  3.000
 TG5  C04  C03  C02  119.91  3.000
 TG5  H3   C04  C05  120.80  3.000
 TG5  H3   C04  C03  118.77  3.000
 TG5  C05  C04  C03  120.43  3.000
 TG5  S12  C05  C06  119.12  3.000
 TG5  S12  C05  C04  120.67  3.000
 TG5  C06  C05  C04  120.18  3.000
 TG5  H4   C06  C05  121.35  3.000
 TG5  H4   C06  C01  119.09  3.000
 TG5  C05  C06  C01  119.56  3.000
 TG5  H5   N07  C08  115.79  3.000
 TG5  H5   N07  C02  114.69  3.000
 TG5  C08  N07  C02  129.49  3.000
 TG5  C11  C08  O09  123.44  3.000
 TG5  C11  C08  N07  112.46  3.000
 TG5  O09  C08  N07  124.10  3.000
 TG5  H6   N10  C16  109.05  3.000
 TG5  H6   N10  C11  109.65  3.000
 TG5  C16  N10  C11  112.70  3.000
 TG5  H9   C11  H8   105.51  3.000
 TG5  H9   C11  N10  108.87  3.000
 TG5  H8   C11  N10  114.46  3.000
 TG5  H9   C11  C08  107.29  3.000
 TG5  H8   C11  C08  108.50  3.000
 TG5  N10  C11  C08  111.80  3.000
 TG5  N15  S12  O14  106.85  3.000
 TG5  O14  S12  O13  120.00  3.000
 TG5  N15  S12  O13  105.93  3.000
 TG5  O14  S12  C05  107.81  3.000
 TG5  O13  S12  C05  107.90  3.000
 TG5  N15  S12  C05  107.81  3.000
 TG5  H11  N15  H10  111.71  3.000
 TG5  H11  N15  S12  114.30  3.000
 TG5  H10  N15  S12  114.27  3.000
 TG5  H13  C16  H12  106.16  3.000
 TG5  H13  C16  C17  109.29  3.000
 TG5  H12  C16  C17  109.42  3.000
 TG5  H13  C16  N10  108.09  3.000
 TG5  H12  C16  N10  112.48  3.000
 TG5  C17  C16  N10  111.22  3.000
 TG5  H15  C17  H14  106.36  3.000
 TG5  H15  C17  C18  109.21  3.000
 TG5  H14  C17  C18  109.78  3.000
 TG5  H15  C17  C16  109.48  3.000
 TG5  H14  C17  C16  109.17  3.000
 TG5  C18  C17  C16  112.64  3.000
 TG5  H17  C18  H16  106.11  3.000
 TG5  H17  C18  C19  109.59  3.000
 TG5  H16  C18  C19  109.65  3.000
 TG5  H17  C18  C17  109.31  3.000
 TG5  H16  C18  C17  109.39  3.000
 TG5  C19  C18  C17  112.58  3.000
 TG5  H20  C19  H19  107.58  3.000
 TG5  H20  C19  H18  107.79  3.000
 TG5  H19  C19  H18  107.57  3.000
 TG5  H20  C19  C18  111.58  3.000
 TG5  H19  C19  C18  111.06  3.000
 TG5  H18  C19  C18  111.07  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
 TG5  CONST_01  C04  C03  C02  C01     0.00   0.0  0
 TG5  CONST_02  C04  C05  C06  C01     0.00   0.0  0
 TG5  CONST_03  C05  C04  C03  C02     0.00   0.0  0
 TG5  CONST_04  C05  C06  C01  C02     0.00   0.0  0
 TG5  CONST_05  C06  C01  C02  C03     0.00   0.0  0
 TG5  CONST_06  C06  C05  C04  C03     0.00   0.0  0
 TG5  CONST_07  S12  C05  C06  C01   180.00   0.0  0
 TG5  CONST_08  S12  C05  C04  C03   180.00   0.0  0
 TG5  CONST_09  N07  C02  C03  C04   180.00   0.0  0
 TG5  CONST_10  N07  C02  C01  C06   180.00   0.0  0
 TG5  CONST_11  H2   C03  C02  C01   180.00   0.0  0
 TG5  CONST_12  H3   C04  C03  C02   180.00   0.0  0
 TG5  CONST_13  H4   C06  C01  C02   180.00   0.0  0
 TG5  CONST_14  H1   C01  C02  C03   180.00   0.0  0
 TG5  CONST_15  C08  N07  C02  C01   180.00   0.0  0
 TG5  CONST_16  C08  N07  C02  C03     0.00   0.0  0
 TG5  CONST_17  H5   N07  C02  C01     0.00   0.0  0
 TG5  CONST_18  O09  C08  N07  C02     0.00   0.0  0
 TG5  CONST_19  C11  C08  N07  C02   180.00   0.0  0
 TG5  Var_01    N15  S12  C05  C04   114.00  30.0  2
 TG5  Var_02    H10  N15  S12  C05    72.90  30.0  3
 TG5  Var_03    N10  C11  C08  N07  -173.89  30.0  2
 TG5  Var_04    C16  N10  C11  C08  -174.56  30.0  1
 TG5  Var_05    C18  C17  C16  N10   177.70  30.0  1
 TG5  Var_06    C17  C16  N10  C11   174.68  30.0  1
 TG5  Var_07    C19  C18  C17  C16   179.11  30.0  1
 TG5  Var_08    H18  C19  C18  C17   -60.84  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
 TG5  plan-1  C01  0.020
 TG5  plan-1  C02  0.020
 TG5  plan-1  C03  0.020
 TG5  plan-1  C04  0.020
 TG5  plan-1  C05  0.020
 TG5  plan-1  C06  0.020
 TG5  plan-1  N07  0.020
 TG5  plan-1  S12  0.020
 TG5  plan-1  H1   0.020
 TG5  plan-1  H2   0.020
 TG5  plan-1  H3   0.020
 TG5  plan-1  H4   0.020
 TG5  plan-2  C02  0.020
 TG5  plan-2  N07  0.020
 TG5  plan-2  C08  0.020
 TG5  plan-2  O09  0.020
 TG5  plan-2  C11  0.020
 TG5  plan-2  H5   0.020

