# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 04:35:38 2020
#   Inital geometry file: a 131 line input string
#   Ligand name: ~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2cccc(OCCCCNC=O)c2
#
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
 6H0  6H0  ~{N}-[[3-(4-formamidobutoxy)phenyl]methyl]-4-sulfamoyl-benzamide  ligand  51  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6H0
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
 6H0  O1   O  O     0  -0.502   -9.9416  -3.4361   1.3891
 6H0  C2   C  C1    0   0.250  -10.0046  -2.9411   0.2750
 6H0  C4   C  CH2   0  -0.235   -7.8557  -1.7743   0.4234
 6H0  C5   C  CH2   0  -0.484   -7.0012  -0.8737  -0.4519
 6H0  C6   C  CH2   0  -0.459   -5.7128  -0.4699   0.2543
 6H0  C7   C  CH2   0  -0.170   -4.8910   0.4667  -0.6052
 6H0  C8   C  CR6   0   0.404   -2.8459   1.6757  -0.4418
 6H0  C9   C  CR16  0  -0.390   -3.0231   2.2809  -1.6849
 6H0  N3   N  NH1   0  -0.596   -9.0757  -2.1487  -0.2628
 6H0  O7   O  O2    0  -0.477   -3.7063   0.7947   0.1029
 6H0  C13  C  CR16  0  -0.384   -1.7152   1.9816   0.3165
 6H0  C10  C  CR16  0  -0.227   -2.0736   3.1846  -2.1456
 6H0  C11  C  CR16  0  -0.315   -0.9541   3.4935  -1.3906
 6H0  C12  C  CR6   0   0.069   -0.7742   2.8875  -0.1494
 6H0  C14  C  CH2   0  -0.325    0.4540   3.1800   0.6676
 6H0  N15  N  NH1   0  -0.642    1.4570   2.1582   0.4275
 6H0  C16  C  C     0   0.541    2.5345   2.0134   1.2119
 6H0  O17  O  O     0  -0.484    2.7474   2.7121   2.1921
 6H0  C18  C  CR6   0  -0.018    3.4882   0.9269   0.8174
 6H0  C19  C  CR16  0  -0.277    3.0714  -0.2264   0.1556
 6H0  C20  C  CR16  0  -0.205    3.9833  -1.2134  -0.1752
 6H0  C21  C  CR6   0  -0.204    5.3187  -1.0366   0.1585
 6H0  S24  S  S     0   1.365    6.4811  -2.3054  -0.2700
 6H0  O27  O  OS    0  -0.648    7.6927  -2.0734   0.5029
 6H0  O25  O  OS    0  -0.662    5.8307  -3.6031  -0.1762
 6H0  N26  N  NC2   0  -0.888    6.6864  -2.0157  -1.8818
 6H0  C22  C  CR16  0  -0.223    5.7512   0.0971   0.8286
 6H0  C23  C  CR16  0  -0.256    4.8272   1.0742   1.1625
 6H0  H1   H  H     0   0.204  -10.8557  -3.1085  -0.4025
 6H0  H2   H  HCH2  0   0.236   -7.2936  -2.6724   0.6945
 6H0  H3   H  HCH2  0   0.236   -8.0992  -1.2597   1.3570
 6H0  H4   H  HCH2  0   0.240   -6.7634  -1.3898  -1.3871
 6H0  H5   H  HCH2  0   0.239   -7.5710   0.0213  -0.7211
 6H0  H6   H  HCH2  0   0.237   -5.9505   0.0222   1.2015
 6H0  H7   H  HCH2  0   0.238   -5.1278  -1.3625   0.4923
 6H0  H8   H  HCH2  0   0.223   -4.6429  -0.0091  -1.5613
 6H0  H9   H  HCH2  0   0.223   -5.4654   1.3732  -0.8273
 6H0  H10  H  HCR6  0   0.281   -3.8849   2.0662  -2.3019
 6H0  H11  H  HNH1  0   0.407   -9.2373  -1.7986  -1.1933
 6H0  H12  H  HCR6  0   0.259   -1.5816   1.5077   1.2824
 6H0  H13  H  HCR6  0   0.261   -2.2195   3.6513  -3.1110
 6H0  H14  H  HCR6  0   0.252   -0.2234   4.2014  -1.7614
 6H0  H15  H  HCH2  0   0.259    0.8468   4.1688   0.4140
 6H0  H16  H  HCH2  0   0.264    0.2113   3.1918   1.7306
 6H0  H17  H  HNH1  0   0.412    1.4179   1.6712  -0.4540
 6H0  H18  H  HCR6  0   0.274    2.0290  -0.3841  -0.0871
 6H0  H19  H  HCR6  0   0.292    3.6454  -2.1087  -0.6788
 6H0  H20  H  HNC2  0   0.418    7.2979  -1.2272  -2.0663
 6H0  H21  H  HNC2  0   0.421    7.0138  -2.8425  -2.3723
 6H0  H22  H  HCR6  0   0.289    6.7908   0.2269   1.0950
 6H0  H23  H  HCR6  0   0.275    5.1567   1.9592   1.6892

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
 6H0  O1   C2   double    1.221  0.020  1.221
 6H0  C2   N3   single    1.334  0.020  1.334
 6H0  C4   N3   single    1.449  0.020  1.449
 6H0  C4   C5   single    1.519  0.020  1.519
 6H0  C5   C6   single    1.524  0.020  1.524
 6H0  C6   C7   single    1.514  0.020  1.514
 6H0  N26  S24  single    1.650  0.020  1.650
 6H0  O25  S24  double    1.455  0.020  1.455
 6H0  C7   O7   single    1.419  0.020  1.419
 6H0  C20  C19  aromatic  1.384  0.020  1.384
 6H0  C20  C21  aromatic  1.388  0.020  1.388
 6H0  O7   C8   single    1.347  0.020  1.347
 6H0  S24  C21  single    1.773  0.020  1.773
 6H0  S24  O27  double    1.456  0.020  1.456
 6H0  C19  C18  aromatic  1.393  0.020  1.393
 6H0  C21  C22  aromatic  1.386  0.020  1.386
 6H0  C8   C13  aromatic  1.395  0.020  1.395
 6H0  C8   C9   aromatic  1.394  0.020  1.394
 6H0  C13  C12  aromatic  1.387  0.020  1.387
 6H0  C9   C10  aromatic  1.389  0.020  1.389
 6H0  N15  C14  single    1.452  0.020  1.452
 6H0  N15  C16  single    1.341  0.020  1.341
 6H0  C18  C16  single    1.499  0.020  1.499
 6H0  C18  C23  aromatic  1.391  0.020  1.391
 6H0  C12  C14  single    1.504  0.020  1.504
 6H0  C12  C11  aromatic  1.393  0.020  1.393
 6H0  C22  C23  aromatic  1.386  0.020  1.386
 6H0  C10  C11  aromatic  1.385  0.020  1.385
 6H0  C16  O17  double    1.222  0.020  1.222
 6H0  C2   H1   single    0.930  0.020  1.080
 6H0  C4   H2   single    0.970  0.020  1.090
 6H0  C4   H3   single    0.970  0.020  1.090
 6H0  C5   H4   single    0.970  0.020  1.090
 6H0  C5   H5   single    0.970  0.020  1.090
 6H0  C6   H6   single    0.970  0.020  1.090
 6H0  C6   H7   single    0.970  0.020  1.090
 6H0  C7   H8   single    0.970  0.020  1.090
 6H0  C7   H9   single    0.970  0.020  1.090
 6H0  C9   H10  single    0.930  0.020  1.080
 6H0  N3   H11  single    0.860  0.020  1.020
 6H0  C13  H12  single    0.930  0.020  1.080
 6H0  C10  H13  single    0.930  0.020  1.080
 6H0  C11  H14  single    0.930  0.020  1.080
 6H0  C14  H15  single    0.970  0.020  1.090
 6H0  C14  H16  single    0.970  0.020  1.090
 6H0  N15  H17  single    0.860  0.020  1.020
 6H0  C19  H18  single    0.930  0.020  1.080
 6H0  C20  H19  single    0.930  0.020  1.080
 6H0  N26  H20  single    0.890  0.020  1.040
 6H0  N26  H21  single    0.890  0.020  1.040
 6H0  C22  H22  single    0.930  0.020  1.080
 6H0  C23  H23  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
 6H0  H1   C2   N3   112.37  3.000
 6H0  H1   C2   O1   122.68  3.000
 6H0  N3   C2   O1   124.94  3.000
 6H0  H3   C4   H2   106.82  3.000
 6H0  H3   C4   N3   109.78  3.000
 6H0  H2   C4   N3   109.75  3.000
 6H0  H3   C4   C5   109.77  3.000
 6H0  H2   C4   C5   109.92  3.000
 6H0  N3   C4   C5   110.73  3.000
 6H0  H5   C5   H4   106.78  3.000
 6H0  H5   C5   C6   109.72  3.000
 6H0  H4   C5   C6   109.71  3.000
 6H0  H5   C5   C4   109.49  3.000
 6H0  H4   C5   C4   109.58  3.000
 6H0  C6   C5   C4   111.45  3.000
 6H0  H7   C6   H6   107.16  3.000
 6H0  H7   C6   C7   109.77  3.000
 6H0  H6   C6   C7   109.35  3.000
 6H0  H7   C6   C5   109.69  3.000
 6H0  H6   C6   C5   109.69  3.000
 6H0  C7   C6   C5   111.10  3.000
 6H0  H9   C7   H8   107.50  3.000
 6H0  H9   C7   O7   110.34  3.000
 6H0  H8   C7   O7   110.29  3.000
 6H0  H9   C7   C6   110.01  3.000
 6H0  H8   C7   C6   110.46  3.000
 6H0  O7   C7   C6   108.25  3.000
 6H0  C13  C8   O7   116.19  3.000
 6H0  C13  C8   C9   119.50  3.000
 6H0  O7   C8   C9   124.31  3.000
 6H0  H10  C9   C10  118.98  3.000
 6H0  H10  C9   C8   121.59  3.000
 6H0  C10  C9   C8   119.42  3.000
 6H0  H11  N3   C4   118.86  3.000
 6H0  H11  N3   C2   117.85  3.000
 6H0  C4   N3   C2   123.29  3.000
 6H0  C8   O7   C7   118.88  3.000
 6H0  H12  C13  C12  120.08  3.000
 6H0  H12  C13  C8   119.22  3.000
 6H0  C12  C13  C8   120.70  3.000
 6H0  H13  C10  C11  119.93  3.000
 6H0  H13  C10  C9   118.96  3.000
 6H0  C11  C10  C9   121.11  3.000
 6H0  H14  C11  C12  120.16  3.000
 6H0  H14  C11  C10  120.30  3.000
 6H0  C12  C11  C10  119.54  3.000
 6H0  C14  C12  C11  120.33  3.000
 6H0  C11  C12  C13  119.73  3.000
 6H0  C14  C12  C13  119.91  3.000
 6H0  H16  C14  H15  107.23  3.000
 6H0  H16  C14  N15  108.82  3.000
 6H0  H15  C14  N15  110.48  3.000
 6H0  H16  C14  C12  110.48  3.000
 6H0  H15  C14  C12  110.07  3.000
 6H0  N15  C14  C12  109.72  3.000
 6H0  H17  N15  C16  119.38  3.000
 6H0  H17  N15  C14  117.26  3.000
 6H0  C16  N15  C14  122.31  3.000
 6H0  C18  C16  O17  120.98  3.000
 6H0  O17  C16  N15  123.18  3.000
 6H0  C18  C16  N15  115.84  3.000
 6H0  C23  C18  C19  119.57  3.000
 6H0  C23  C18  C16  118.08  3.000
 6H0  C19  C18  C16  122.33  3.000
 6H0  H18  C19  C20  118.51  3.000
 6H0  H18  C19  C18  121.03  3.000
 6H0  C20  C19  C18  120.44  3.000
 6H0  H19  C20  C21  121.21  3.000
 6H0  H19  C20  C19  119.73  3.000
 6H0  C21  C20  C19  119.06  3.000
 6H0  C22  C21  S24  119.83  3.000
 6H0  C22  C21  C20  121.38  3.000
 6H0  S24  C21  C20  118.79  3.000
 6H0  N26  S24  O25  105.98  3.000
 6H0  O25  S24  O27  118.69  3.000
 6H0  N26  S24  O27  112.77  3.000
 6H0  O27  S24  C21  107.65  3.000
 6H0  O25  S24  C21  109.25  3.000
 6H0  N26  S24  C21  101.07  3.000
 6H0  H21  N26  H20  110.52  3.000
 6H0  H21  N26  S24  111.65  3.000
 6H0  H20  N26  S24  112.89  3.000
 6H0  H22  C22  C23  119.82  3.000
 6H0  H22  C22  C21  121.16  3.000
 6H0  C23  C22  C21  119.02  3.000
 6H0  H23  C23  C22  119.43  3.000
 6H0  H23  C23  C18  120.07  3.000
 6H0  C22  C23  C18  120.50  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
 6H0  CONST_01  C11  C12  C13  C8      0.00   0.0  0
 6H0  CONST_02  C11  C10  C9   C8      0.00   0.0  0
 6H0  CONST_03  C12  C13  C8   C9      0.00   0.0  0
 6H0  CONST_04  C12  C11  C10  C9      0.00   0.0  0
 6H0  CONST_05  C10  C9   C8   C13     0.00   0.0  0
 6H0  CONST_06  C10  C11  C12  C13     0.00   0.0  0
 6H0  CONST_07  C21  C20  C19  C18     0.00   0.0  0
 6H0  CONST_08  C21  C22  C23  C18     0.00   0.0  0
 6H0  CONST_09  C22  C21  C20  C19     0.00   0.0  0
 6H0  CONST_10  C22  C23  C18  C19     0.00   0.0  0
 6H0  CONST_11  C23  C18  C19  C20     0.00   0.0  0
 6H0  CONST_12  C23  C22  C21  C20     0.00   0.0  0
 6H0  CONST_13  C14  C12  C13  C8    180.00   0.0  0
 6H0  CONST_14  C12  C13  C8   O7    180.00   0.0  0
 6H0  CONST_15  C10  C9   C8   O7    180.00   0.0  0
 6H0  CONST_16  C14  C12  C11  C10   180.00   0.0  0
 6H0  CONST_17  C20  C19  C18  C16   180.00   0.0  0
 6H0  CONST_18  C22  C23  C18  C16   180.00   0.0  0
 6H0  CONST_19  S24  C21  C20  C19   180.00   0.0  0
 6H0  CONST_20  C23  C22  C21  S24   180.00   0.0  0
 6H0  CONST_21  H13  C10  C9   C8    180.00   0.0  0
 6H0  CONST_22  H12  C13  C8   C9    180.00   0.0  0
 6H0  CONST_23  H14  C11  C10  C9    180.00   0.0  0
 6H0  CONST_24  H10  C9   C8   C13   180.00   0.0  0
 6H0  CONST_25  H19  C20  C19  C18   180.00   0.0  0
 6H0  CONST_26  H22  C22  C23  C18   180.00   0.0  0
 6H0  CONST_27  H23  C23  C18  C19   180.00   0.0  0
 6H0  CONST_28  H18  C19  C20  C21   180.00   0.0  0
 6H0  CONST_29  C18  C16  N15  C14   180.00   0.0  0
 6H0  CONST_30  H17  N15  C16  C18     0.00   0.0  0
 6H0  CONST_31  C4   N3   C2   O1      0.00   0.0  0
 6H0  CONST_32  O17  C16  N15  C14     0.00   0.0  0
 6H0  CONST_33  H11  N3   C2   O1    180.00   0.0  0
 6H0  Var_01    C13  C8   O7   C7    178.54  30.0  2
 6H0  Var_02    N15  C14  C12  C13    82.70  30.0  2
 6H0  Var_03    C19  C18  C16  N15   -29.50  30.0  3
 6H0  Var_04    N26  S24  C21  C20    77.57  30.0  2
 6H0  Var_05    C16  N15  C14  C12  -166.29  30.0  1
 6H0  Var_06    H8   C7   O7   C8     62.37  30.0  1
 6H0  Var_07    H20  N26  S24  C21    77.76  30.0  3
 6H0  Var_08    C5   C4   N3   C2    179.66  30.0  1
 6H0  Var_09    C7   C6   C5   C4   -177.98  30.0  3
 6H0  Var_10    O7   C7   C6   C5   -179.58  30.0  3
 6H0  Var_11    N3   C4   C5   C6   -179.99  30.0  1

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
 6H0  plan-1  C8   0.020
 6H0  plan-1  C9   0.020
 6H0  plan-1  O7   0.020
 6H0  plan-1  C13  0.020
 6H0  plan-1  C10  0.020
 6H0  plan-1  C11  0.020
 6H0  plan-1  C12  0.020
 6H0  plan-1  C14  0.020
 6H0  plan-1  H10  0.020
 6H0  plan-1  H12  0.020
 6H0  plan-1  H13  0.020
 6H0  plan-1  H14  0.020
 6H0  plan-2  C16  0.020
 6H0  plan-2  C18  0.020
 6H0  plan-2  C19  0.020
 6H0  plan-2  C20  0.020
 6H0  plan-2  C21  0.020
 6H0  plan-2  S24  0.020
 6H0  plan-2  C22  0.020
 6H0  plan-2  C23  0.020
 6H0  plan-2  H18  0.020
 6H0  plan-2  H19  0.020
 6H0  plan-2  H22  0.020
 6H0  plan-2  H23  0.020
 6H0  plan-3  O1   0.020
 6H0  plan-3  C2   0.020
 6H0  plan-3  C4   0.020
 6H0  plan-3  N3   0.020
 6H0  plan-3  H1   0.020
 6H0  plan-3  H11  0.020
 6H0  plan-4  C14  0.020
 6H0  plan-4  N15  0.020
 6H0  plan-4  C16  0.020
 6H0  plan-4  O17  0.020
 6H0  plan-4  C18  0.020
 6H0  plan-4  H17  0.020

