# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 23:47:59 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
#
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
 M8S  M8S  2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)-N-(4-sulfamoylphenyl)acetamide  ligand  49  27  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_M8S
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
 M8S  C16  C  CR16  0  -0.304  -2.5519  -0.2786  -0.0234
 M8S  C24  C  CR16  0  -0.338  -3.4581   1.9516  -0.1732
 M8S  C17  C  CR16  0  -0.207  -3.8380  -0.7855  -0.0401
 M8S  C23  C  CR16  0  -0.221  -4.7412   1.4416  -0.1955
 M8S  C15  C  CR6   0   0.400  -2.3500   1.1041  -0.0864
 M8S  C18  C  CR6   0  -0.226  -4.9283   0.0686  -0.1244
 M8S  C2   C  CR5   0   0.573   3.2368   0.9583  -0.8674
 M8S  C26  C  CR5   0   0.701   2.9793   1.0239   1.4022
 M8S  C13  C  C     0   0.553   0.1297   1.1365  -0.0055
 M8S  C6   C  CH2   0  -0.424   6.0884  -2.6789   0.1455
 M8S  C7   C  CH2   0  -0.450   6.9410  -1.4397   0.4005
 M8S  C5   C  CH2   0  -0.449   4.5808  -2.4715   0.1951
 M8S  C8   C  CH2   0  -0.446   6.8578  -0.4140  -0.7287
 M8S  C4   C  CH2   0  -0.421   4.0089  -1.3791  -0.7052
 M8S  C9   C  CH2   0  -0.426   5.7070   0.5913  -0.6796
 M8S  C3   C  CR5   0   0.005   4.3206   0.0681  -0.2653
 M8S  C12  C  CH2   0  -0.463   1.2658   2.1541   0.0133
 M8S  N10  N  NR15  0  -0.679   4.0491   0.2554   1.1479
 M8S  N11  N  NR5   0  -0.532   2.5179   1.4842   0.1638
 M8S  N21  N  NC2   0  -0.887  -6.7855  -0.9274   1.4708
 M8S  N14  N  NH1   0  -0.748  -1.0981   1.7105  -0.0637
 M8S  O27  O  O     0  -0.479   2.4765   1.3093   2.4663
 M8S  O25  O  O     0  -0.439   0.3449  -0.0559   0.0261
 M8S  S19  S  S     0   1.361  -6.5547  -0.6120  -0.1358
 M8S  H1   H  HCR6  0   0.297  -1.7237  -0.9632   0.0376
 M8S  H2   H  HCR6  0   0.287  -3.3156   3.0239  -0.2261
 M8S  H3   H  HCR6  0   0.287  -3.9753  -1.8573   0.0103
 M8S  H4   H  HCR6  0   0.287  -5.5801   2.1197  -0.2670
 M8S  H5   H  HCH2  0   0.215   6.3610  -3.0798  -0.8364
 M8S  H6   H  HCH2  0   0.231   6.3484  -3.4536   0.8717
 M8S  H7   H  HCH2  0   0.211   6.6932  -0.9849   1.3662
 M8S  H8   H  HCH2  0   0.240   7.9803  -1.7635   0.4950
 M8S  H9   H  HCH2  0   0.245   4.0974  -3.4089  -0.0910
 M8S  H10  H  HCH2  0   0.217   4.2651  -2.2934   1.2272
 M8S  H11  H  HCH2  0   0.244   7.7792   0.1718  -0.7571
 M8S  H12  H  HCH2  0   0.225   6.8280  -0.9547  -1.6791
 M8S  H13  H  HCH2  0   0.246   4.3450  -1.5138  -1.7368
 M8S  H14  H  HCH2  0   0.251   2.9223  -1.5025  -0.7156
 M8S  H15  H  HCH2  0   0.248   5.9598   1.4104  -0.0021
 M8S  H16  H  HCH2  0   0.252   5.6232   1.0355  -1.6740
 M8S  H17  H  HCH2  0   0.324   1.2702   2.7254  -0.9167
 M8S  H18  H  HCH2  0   0.319   1.1255   2.8668   0.8273
 M8S  H19  H  HNR5  0   0.410   4.5729  -0.1770   1.8901
 M8S  H20  H  HNC2  0   0.415  -6.9656  -0.0868   2.0103
 M8S  H21  H  HNC2  0   0.418  -7.5329  -1.6008   1.6125
 M8S  H22  H  HNH1  0   0.430  -1.1149   2.7206  -0.0892
 M8S  O1   O  O     0  -0.431   3.0296   1.1459  -2.0419
 M8S  O20  O  OS    0  -0.653  -7.4647   0.4069  -0.6425
 M8S  O22  O  OS    0  -0.668  -6.5340  -1.9114  -0.7927

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
 M8S  C7   C6   single    1.526  0.020  1.526
 M8S  C7   C8   single    1.528  0.020  1.528
 M8S  C6   C5   single    1.523  0.020  1.523
 M8S  C8   C9   single    1.529  0.020  1.529
 M8S  C5   C4   single    1.527  0.020  1.527
 M8S  C9   C3   single    1.539  0.020  1.539
 M8S  N10  C3   single    1.451  0.020  1.451
 M8S  N10  C26  single    1.342  0.020  1.342
 M8S  C3   C4   single    1.544  0.020  1.544
 M8S  C3   C2   single    1.526  0.020  1.526
 M8S  O27  C26  double    1.211  0.020  1.211
 M8S  C26  N11  single    1.399  0.020  1.399
 M8S  C2   N11  single    1.363  0.020  1.363
 M8S  C2   O1   double    1.207  0.020  1.207
 M8S  N11  C12  single    1.428  0.020  1.428
 M8S  C12  C13  single    1.525  0.020  1.525
 M8S  O25  C13  double    1.212  0.020  1.212
 M8S  C13  N14  single    1.357  0.020  1.357
 M8S  N14  C15  single    1.391  0.020  1.391
 M8S  C15  C16  aromatic  1.399  0.020  1.399
 M8S  C15  C24  aromatic  1.398  0.020  1.398
 M8S  C16  C17  aromatic  1.382  0.020  1.382
 M8S  C24  C23  aromatic  1.381  0.020  1.381
 M8S  C17  C18  aromatic  1.388  0.020  1.388
 M8S  C23  C18  aromatic  1.387  0.020  1.387
 M8S  C18  S19  single    1.763  0.020  1.763
 M8S  N21  S19  single    1.654  0.020  1.654
 M8S  O22  S19  double    1.456  0.020  1.456
 M8S  S19  O20  double    1.457  0.020  1.457
 M8S  C16  H1   single    0.930  0.020  1.080
 M8S  C24  H2   single    0.930  0.020  1.080
 M8S  C17  H3   single    0.930  0.020  1.080
 M8S  C23  H4   single    0.930  0.020  1.080
 M8S  C6   H5   single    0.970  0.020  1.090
 M8S  C6   H6   single    0.970  0.020  1.090
 M8S  C7   H7   single    0.970  0.020  1.090
 M8S  C7   H8   single    0.970  0.020  1.090
 M8S  C5   H9   single    0.970  0.020  1.090
 M8S  C5   H10  single    0.970  0.020  1.090
 M8S  C8   H11  single    0.970  0.020  1.090
 M8S  C8   H12  single    0.970  0.020  1.090
 M8S  C4   H13  single    0.970  0.020  1.090
 M8S  C4   H14  single    0.970  0.020  1.090
 M8S  C9   H15  single    0.970  0.020  1.090
 M8S  C9   H16  single    0.970  0.020  1.090
 M8S  C12  H17  single    0.970  0.020  1.090
 M8S  C12  H18  single    0.970  0.020  1.090
 M8S  N10  H19  single    0.860  0.020  1.020
 M8S  N21  H20  single    0.890  0.020  1.040
 M8S  N21  H21  single    0.890  0.020  1.040
 M8S  N14  H22  single    0.860  0.020  1.020

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
 M8S  H1   C16  C15  121.35  3.000
 M8S  H1   C16  C17  118.90  3.000
 M8S  C15  C16  C17  119.75  3.000
 M8S  H2   C24  C15  119.94  3.000
 M8S  H2   C24  C23  119.15  3.000
 M8S  C15  C24  C23  120.91  3.000
 M8S  H3   C17  C18  120.86  3.000
 M8S  H3   C17  C16  118.74  3.000
 M8S  C18  C17  C16  120.40  3.000
 M8S  H4   C23  C18  121.30  3.000
 M8S  H4   C23  C24  119.36  3.000
 M8S  C18  C23  C24  119.34  3.000
 M8S  N14  C15  C24  116.75  3.000
 M8S  C24  C15  C16  119.19  3.000
 M8S  N14  C15  C16  124.06  3.000
 M8S  S19  C18  C23  120.40  3.000
 M8S  S19  C18  C17  119.18  3.000
 M8S  C23  C18  C17  120.41  3.000
 M8S  O1   C2   N11  125.85  3.000
 M8S  O1   C2   C3   126.60  3.000
 M8S  N11  C2   C3   107.53  3.000
 M8S  O27  C26  N11  124.27  3.000
 M8S  N11  C26  N10  106.48  3.000
 M8S  O27  C26  N10  129.25  3.000
 M8S  O25  C13  N14  125.32  3.000
 M8S  N14  C13  C12  113.10  3.000
 M8S  O25  C13  C12  121.58  3.000
 M8S  H6   C6   H5   106.08  3.000
 M8S  H6   C6   C5   108.08  3.000
 M8S  H5   C6   C5   109.00  3.000
 M8S  H6   C6   C7   109.37  3.000
 M8S  H5   C6   C7   107.95  3.000
 M8S  C5   C6   C7   115.93  3.000
 M8S  H8   C7   H7   105.19  3.000
 M8S  H8   C7   C8   108.35  3.000
 M8S  H7   C7   C8   111.12  3.000
 M8S  H8   C7   C6   107.77  3.000
 M8S  H7   C7   C6   110.98  3.000
 M8S  C8   C7   C6   113.03  3.000
 M8S  H10  C5   H9   105.01  3.000
 M8S  H10  C5   C4   109.37  3.000
 M8S  H9   C5   C4   107.08  3.000
 M8S  H10  C5   C6   109.80  3.000
 M8S  H9   C5   C6   108.21  3.000
 M8S  C4   C5   C6   116.69  3.000
 M8S  H12  C8   H11  105.39  3.000
 M8S  H12  C8   C9   109.42  3.000
 M8S  H11  C8   C9   106.45  3.000
 M8S  H12  C8   C7   108.17  3.000
 M8S  H11  C8   C7   109.47  3.000
 M8S  C9   C8   C7   117.31  3.000
 M8S  H14  C4   H13  106.41  3.000
 M8S  H14  C4   C3   108.00  3.000
 M8S  H13  C4   C3   108.79  3.000
 M8S  H14  C4   C5   107.28  3.000
 M8S  H13  C4   C5   110.68  3.000
 M8S  C3   C4   C5   115.27  3.000
 M8S  H16  C9   H15  106.10  3.000
 M8S  H16  C9   C3   108.32  3.000
 M8S  H15  C9   C3   107.24  3.000
 M8S  H16  C9   C8   107.22  3.000
 M8S  H15  C9   C8   109.80  3.000
 M8S  C3   C9   C8   117.60  3.000
 M8S  N10  C3   C9   112.77  3.000
 M8S  N10  C3   C4   111.13  3.000
 M8S  C9   C3   C4   115.07  3.000
 M8S  C4   C3   C2   106.91  3.000
 M8S  N10  C3   C2   100.14  3.000
 M8S  C9   C3   C2   109.59  3.000
 M8S  H18  C12  H17  107.12  3.000
 M8S  H18  C12  N11  109.92  3.000
 M8S  H17  C12  N11  109.38  3.000
 M8S  H18  C12  C13  110.44  3.000
 M8S  H17  C12  C13  109.98  3.000
 M8S  N11  C12  C13  109.97  3.000
 M8S  H19  N10  C3   124.44  3.000
 M8S  H19  N10  C26  121.43  3.000
 M8S  C3   N10  C26  114.06  3.000
 M8S  C12  N11  C26  122.46  3.000
 M8S  C12  N11  C2   124.33  3.000
 M8S  C26  N11  C2   111.64  3.000
 M8S  H21  N21  H20  110.13  3.000
 M8S  H21  N21  S19  111.39  3.000
 M8S  H20  N21  S19  112.54  3.000
 M8S  H22  N14  C13  116.04  3.000
 M8S  H22  N14  C15  114.86  3.000
 M8S  C13  N14  C15  129.10  3.000
 M8S  O22  S19  O20  118.43  3.000
 M8S  O20  S19  N21  112.59  3.000
 M8S  O22  S19  N21  105.67  3.000
 M8S  O20  S19  C18  107.96  3.000
 M8S  O22  S19  C18  109.53  3.000
 M8S  N21  S19  C18  101.31  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
 M8S  CONST_01  C23  C24  C15  C16    0.00   0.0  0
 M8S  CONST_02  C23  C18  C17  C16    0.00   0.0  0
 M8S  CONST_03  C17  C16  C15  C24    0.00   0.0  0
 M8S  CONST_04  C17  C18  C23  C24    0.00   0.0  0
 M8S  CONST_05  C18  C17  C16  C15    0.00   0.0  0
 M8S  CONST_06  C18  C23  C24  C15    0.00   0.0  0
 M8S  CONST_07  C26  N10  C3   C2     0.00   0.0  0
 M8S  CONST_08  N10  C26  N11  C2     0.00   0.0  0
 M8S  CONST_09  C3   C2   N11  C26    0.00   0.0  0
 M8S  CONST_10  N11  C26  N10  C3     0.00   0.0  0
 M8S  CONST_11  N11  C2   C3   N10    0.00   0.0  0
 M8S  CONST_12  S19  C18  C17  C16  180.00   0.0  0
 M8S  CONST_13  S19  C18  C23  C24  180.00   0.0  0
 M8S  CONST_14  N14  C15  C16  C17  180.00   0.0  0
 M8S  CONST_15  N14  C15  C24  C23  180.00   0.0  0
 M8S  CONST_16  O27  C26  N11  C2   180.00   0.0  0
 M8S  CONST_17  O1   C2   N11  C26  180.00   0.0  0
 M8S  CONST_18  O27  C26  N10  C3   180.00   0.0  0
 M8S  CONST_19  C12  N11  C2   C3   180.00   0.0  0
 M8S  CONST_20  N10  C26  N11  C12  180.00   0.0  0
 M8S  CONST_21  H2   C24  C15  C16  180.00   0.0  0
 M8S  CONST_22  H1   C16  C15  C24  180.00   0.0  0
 M8S  CONST_23  H4   C23  C18  C17  180.00   0.0  0
 M8S  CONST_24  H3   C17  C18  C23  180.00   0.0  0
 M8S  CONST_25  H19  N10  C3   C2   180.00   0.0  0
 M8S  CONST_26  C13  N14  C15  C16    0.00   0.0  0
 M8S  CONST_27  C13  N14  C15  C24  180.00   0.0  0
 M8S  CONST_28  O27  C26  N11  C12    0.00   0.0  0
 M8S  CONST_29  O1   C2   N11  C12    0.00   0.0  0
 M8S  CONST_30  H22  N14  C15  C16  180.00   0.0  0
 M8S  CONST_31  C12  C13  N14  C15  180.00   0.0  0
 M8S  CONST_32  O25  C13  N14  C15    0.00   0.0  0
 M8S  Var_01    N21  S19  C18  C17   79.07  30.0  2
 M8S  Var_02    C13  C12  N11  C2    85.09  30.0  3
 M8S  Var_03    O25  C13  C12  N11   -3.99  30.0  3
 M8S  Var_04    H20  N21  S19  C18   74.98  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
 M8S  plan-1  C16  0.020
 M8S  plan-1  C24  0.020
 M8S  plan-1  C17  0.020
 M8S  plan-1  C23  0.020
 M8S  plan-1  C15  0.020
 M8S  plan-1  C18  0.020
 M8S  plan-1  N14  0.020
 M8S  plan-1  S19  0.020
 M8S  plan-1  H1   0.020
 M8S  plan-1  H2   0.020
 M8S  plan-1  H3   0.020
 M8S  plan-1  H4   0.020
 M8S  plan-2  C15  0.020
 M8S  plan-2  C13  0.020
 M8S  plan-2  C12  0.020
 M8S  plan-2  N14  0.020
 M8S  plan-2  O25  0.020
 M8S  plan-2  H22  0.020
 M8S  plan-3  C2   0.020
 M8S  plan-3  C26  0.020
 M8S  plan-3  C3   0.020
 M8S  plan-3  C12  0.020
 M8S  plan-3  N10  0.020
 M8S  plan-3  N11  0.020
 M8S  plan-3  O27  0.020
 M8S  plan-3  H19  0.020
 M8S  plan-3  O1   0.020

