# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:42:39 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: 2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-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(CCCCC3)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
 M8V  M8V  2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-(4-sulfamoylphenyl)acetamide  ligand  46  26  .  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_M8V
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
 M8V  C15  C  CR16  0  -0.338  -3.1976  -1.6430   0.6128
 M8V  C23  C  CR16  0  -0.301  -2.4130   0.4020  -0.3993
 M8V  C16  C  CR16  0  -0.207  -4.5003  -1.2041   0.5204
 M8V  C22  C  CR16  0  -0.222  -3.7249   0.8382  -0.4961
 M8V  C14  C  CR6   0   0.401  -2.1387  -0.8497   0.1544
 M8V  C17  C  CR6   0  -0.227  -4.7616   0.0422  -0.0379
 M8V  C2   C  CR5   0   0.593   3.4419  -0.3574   0.9386
 M8V  C25  C  CR5   0   0.703   3.2635  -0.9115  -1.2734
 M8V  C12  C  C     0   0.551   0.3406  -0.8014   0.0418
 M8V  C7   C  CH2   0  -0.432   7.0341   1.9791   0.1856
 M8V  C6   C  CH2   0  -0.451   7.1153   0.4625   0.0487
 M8V  C8   C  CH2   0  -0.453   5.7017   2.5106  -0.3322
 M8V  C5   C  CH2   0  -0.399   5.9404  -0.2219   0.7392
 M8V  C9   C  CH2   0  -0.402   4.5228   1.8278   0.3533
 M8V  C3   C  CR5   0  -0.044   4.5998   0.3030   0.2101
 M8V  C11  C  CH2   0  -0.462   1.5116  -1.7495   0.2704
 M8V  N4   N  NR15  0  -0.677   4.3454  -0.1282  -1.1503
 M8V  N10  N  NR5   0  -0.539   2.7503  -1.0862   0.0178
 M8V  N20  N  NC2   0  -0.888  -6.7450   1.0787   1.3716
 M8V  N13  N  NH1   0  -0.748  -0.8615  -1.3887   0.2696
 M8V  O26  O  O     0  -0.481   2.7845  -1.4069  -2.2695
 M8V  O24  O  O     0  -0.439   0.5061   0.3475  -0.3050
 M8V  S18  S  S     0   1.362  -6.4328   0.5879  -0.1751
 M8V  H1   H  HCR6  0   0.288  -2.9946  -2.6152   1.0451
 M8V  H2   H  HCR6  0   0.294  -1.6243   1.0378  -0.7647
 M8V  H3   H  HCR6  0   0.288  -5.3011  -1.8364   0.8799
 M8V  H4   H  HCR6  0   0.286  -3.9225   1.8046  -0.9392
 M8V  H5   H  HCH2  0   0.218   7.1493   2.2527   1.2396
 M8V  H6   H  HCH2  0   0.238   7.8606   2.4502  -0.3505
 M8V  H7   H  HCH2  0   0.221   7.1378   0.1873  -1.0113
 M8V  H8   H  HCH2  0   0.246   8.0475   0.0901   0.4774
 M8V  H9   H  HCH2  0   0.246   5.6328   3.5881  -0.1707
 M8V  H10  H  HCH2  0   0.222   5.6413   2.3646  -1.4160
 M8V  H11  H  HCH2  0   0.252   5.9893  -1.3049   0.6039
 M8V  H12  H  HCH2  0   0.242   5.9841  -0.0289   1.8146
 M8V  H13  H  HCH2  0   0.242   4.5290   2.0718   1.4192
 M8V  H14  H  HCH2  0   0.251   3.5750   2.1874  -0.0547
 M8V  H15  H  HCH2  0   0.321   1.5012  -2.1193   1.2970
 M8V  H16  H  HCH2  0   0.321   1.4208  -2.6178  -0.3843
 M8V  H17  H  HNR5  0   0.415   4.9029   0.1370  -1.9463
 M8V  H18  H  HNC2  0   0.415  -6.2880   1.9543   1.6052
 M8V  H19  H  HNC2  0   0.419  -7.7439   1.1476   1.5437
 M8V  H20  H  HNH1  0   0.429  -0.8317  -2.3464   0.5897
 M8V  O1   O  O     0  -0.432   3.1801  -0.2661   2.1140
 M8V  O19  O  OS    0  -0.653  -6.4688   1.6828  -1.1358
 M8V  O21  O  OS    0  -0.669  -7.2986  -0.5601  -0.4053

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
 M8V  C8   C9   single    1.525  0.020  1.525
 M8V  C8   C7   single    1.525  0.020  1.525
 M8V  C9   C3   single    1.533  0.020  1.533
 M8V  C7   C6   single    1.525  0.020  1.525
 M8V  O1   C2   double    1.208  0.020  1.208
 M8V  C3   C2   single    1.519  0.020  1.519
 M8V  C3   C5   single    1.534  0.020  1.534
 M8V  C3   N4   single    1.450  0.020  1.450
 M8V  C6   C5   single    1.525  0.020  1.525
 M8V  C2   N10  single    1.363  0.020  1.363
 M8V  N4   C25  single    1.341  0.020  1.341
 M8V  N10  C11  single    1.428  0.020  1.428
 M8V  N10  C25  single    1.400  0.020  1.400
 M8V  C11  C12  single    1.524  0.020  1.524
 M8V  C25  O26  double    1.211  0.020  1.211
 M8V  O24  C12  double    1.211  0.020  1.211
 M8V  C12  N13  single    1.357  0.020  1.357
 M8V  N13  C14  single    1.391  0.020  1.391
 M8V  C14  C23  aromatic  1.396  0.020  1.396
 M8V  C14  C15  aromatic  1.400  0.020  1.400
 M8V  C23  C22  aromatic  1.386  0.020  1.386
 M8V  C15  C16  aromatic  1.378  0.020  1.378
 M8V  C22  C17  aromatic  1.385  0.020  1.385
 M8V  C16  C17  aromatic  1.390  0.020  1.390
 M8V  C17  S18  single    1.763  0.020  1.763
 M8V  N20  S18  single    1.652  0.020  1.652
 M8V  O21  S18  double    1.456  0.020  1.456
 M8V  S18  O19  double    1.457  0.020  1.457
 M8V  C15  H1   single    0.930  0.020  1.080
 M8V  C23  H2   single    0.930  0.020  1.080
 M8V  C16  H3   single    0.930  0.020  1.080
 M8V  C22  H4   single    0.930  0.020  1.080
 M8V  C7   H5   single    0.970  0.020  1.090
 M8V  C7   H6   single    0.970  0.020  1.090
 M8V  C6   H7   single    0.970  0.020  1.090
 M8V  C6   H8   single    0.970  0.020  1.090
 M8V  C8   H9   single    0.970  0.020  1.090
 M8V  C8   H10  single    0.970  0.020  1.090
 M8V  C5   H11  single    0.970  0.020  1.090
 M8V  C5   H12  single    0.970  0.020  1.090
 M8V  C9   H13  single    0.970  0.020  1.090
 M8V  C9   H14  single    0.970  0.020  1.090
 M8V  C11  H15  single    0.970  0.020  1.090
 M8V  C11  H16  single    0.970  0.020  1.090
 M8V  N4   H17  single    0.860  0.020  1.020
 M8V  N20  H18  single    0.890  0.020  1.040
 M8V  N20  H19  single    0.890  0.020  1.040
 M8V  N13  H20  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
 M8V  H1   C15  C14  119.83  3.000
 M8V  H1   C15  C16  119.34  3.000
 M8V  C14  C15  C16  120.83  3.000
 M8V  H2   C23  C14  121.34  3.000
 M8V  H2   C23  C22  118.93  3.000
 M8V  C14  C23  C22  119.73  3.000
 M8V  H3   C16  C17  121.21  3.000
 M8V  H3   C16  C15  119.43  3.000
 M8V  C17  C16  C15  119.36  3.000
 M8V  H4   C22  C17  120.82  3.000
 M8V  H4   C22  C23  118.88  3.000
 M8V  C17  C22  C23  120.30  3.000
 M8V  N13  C14  C23  124.10  3.000
 M8V  C23  C14  C15  119.30  3.000
 M8V  N13  C14  C15  116.59  3.000
 M8V  S18  C17  C22  120.38  3.000
 M8V  S18  C17  C16  119.13  3.000
 M8V  C22  C17  C16  120.48  3.000
 M8V  O1   C2   N10  126.01  3.000
 M8V  N10  C2   C3   107.17  3.000
 M8V  O1   C2   C3   126.81  3.000
 M8V  O26  C25  N10  124.22  3.000
 M8V  O26  C25  N4   129.30  3.000
 M8V  N10  C25  N4   106.48  3.000
 M8V  O24  C12  N13  125.41  3.000
 M8V  N13  C12  C11  112.72  3.000
 M8V  O24  C12  C11  121.87  3.000
 M8V  H6   C7   H5   106.57  3.000
 M8V  H6   C7   C8   110.14  3.000
 M8V  H5   C7   C8   109.37  3.000
 M8V  H6   C7   C6   110.16  3.000
 M8V  H5   C7   C6   109.22  3.000
 M8V  C8   C7   C6   111.26  3.000
 M8V  H8   C6   H7   106.06  3.000
 M8V  H8   C6   C5   109.09  3.000
 M8V  H7   C6   C5   109.96  3.000
 M8V  H8   C6   C7   110.46  3.000
 M8V  H7   C6   C7   109.74  3.000
 M8V  C5   C6   C7   111.39  3.000
 M8V  H10  C8   H9   105.94  3.000
 M8V  H10  C8   C9   110.03  3.000
 M8V  H9   C8   C9   109.06  3.000
 M8V  H10  C8   C7   109.73  3.000
 M8V  H9   C8   C7   110.42  3.000
 M8V  C9   C8   C7   111.51  3.000
 M8V  H12  C5   H11  107.16  3.000
 M8V  H12  C5   C3   108.29  3.000
 M8V  H11  C5   C3   109.61  3.000
 M8V  H12  C5   C6   109.59  3.000
 M8V  H11  C5   C6   110.75  3.000
 M8V  C3   C5   C6   111.32  3.000
 M8V  H14  C9   H13  107.18  3.000
 M8V  H14  C9   C3   109.63  3.000
 M8V  H13  C9   C3   108.22  3.000
 M8V  H14  C9   C8   110.81  3.000
 M8V  H13  C9   C8   109.51  3.000
 M8V  C3   C9   C8   111.37  3.000
 M8V  N4   C3   C9   112.00  3.000
 M8V  N4   C3   C5   112.04  3.000
 M8V  C9   C3   C5   110.61  3.000
 M8V  N4   C3   C2   100.78  3.000
 M8V  C5   C3   C2   110.61  3.000
 M8V  C9   C3   C2   110.44  3.000
 M8V  H16  C11  H15  107.10  3.000
 M8V  H16  C11  N10  109.62  3.000
 M8V  H15  C11  N10  109.40  3.000
 M8V  H16  C11  C12  109.94  3.000
 M8V  H15  C11  C12  110.16  3.000
 M8V  N10  C11  C12  110.56  3.000
 M8V  H17  N4   C3   124.48  3.000
 M8V  H17  N4   C25  121.84  3.000
 M8V  C3   N4   C25  113.67  3.000
 M8V  C11  N10  C25  122.61  3.000
 M8V  C25  N10  C2   111.74  3.000
 M8V  C11  N10  C2   124.70  3.000
 M8V  H19  N20  H18  110.19  3.000
 M8V  H19  N20  S18  111.38  3.000
 M8V  H18  N20  S18  112.74  3.000
 M8V  H20  N13  C12  115.93  3.000
 M8V  H20  N13  C14  114.87  3.000
 M8V  C12  N13  C14  129.18  3.000
 M8V  O21  S18  O19  118.26  3.000
 M8V  O19  S18  N20  112.91  3.000
 M8V  O21  S18  N20  105.65  3.000
 M8V  O19  S18  C17  107.89  3.000
 M8V  O21  S18  C17  109.38  3.000
 M8V  N20  S18  C17  101.43  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
 M8V  CONST_01  C22  C23  C14  C15     0.00   0.0  0
 M8V  CONST_02  C22  C17  C16  C15     0.00   0.0  0
 M8V  CONST_03  C16  C15  C14  C23     0.00   0.0  0
 M8V  CONST_04  C16  C17  C22  C23     0.00   0.0  0
 M8V  CONST_05  C17  C22  C23  C14     0.00   0.0  0
 M8V  CONST_06  C17  C16  C15  C14     0.00   0.0  0
 M8V  CONST_07  C25  N4   C3   C2      0.00   0.0  0
 M8V  CONST_08  N4   C25  N10  C2      0.00   0.0  0
 M8V  CONST_09  C3   C2   N10  C25     0.00   0.0  0
 M8V  CONST_10  N10  C25  N4   C3      0.00   0.0  0
 M8V  CONST_11  N10  C2   C3   N4      0.00   0.0  0
 M8V  CONST_12  S18  C17  C16  C15   180.00   0.0  0
 M8V  CONST_13  S18  C17  C22  C23   180.00   0.0  0
 M8V  CONST_14  N13  C14  C15  C16   180.00   0.0  0
 M8V  CONST_15  N13  C14  C23  C22   180.00   0.0  0
 M8V  CONST_16  O26  C25  N10  C2    180.00   0.0  0
 M8V  CONST_17  O1   C2   N10  C25   180.00   0.0  0
 M8V  CONST_18  C11  N10  C2   C3    180.00   0.0  0
 M8V  CONST_19  O26  C25  N4   C3    180.00   0.0  0
 M8V  CONST_20  N4   C25  N10  C11   180.00   0.0  0
 M8V  CONST_21  H2   C23  C14  C15   180.00   0.0  0
 M8V  CONST_22  H1   C15  C14  C23   180.00   0.0  0
 M8V  CONST_23  H4   C22  C17  C16   180.00   0.0  0
 M8V  CONST_24  H3   C16  C17  C22   180.00   0.0  0
 M8V  CONST_25  H17  N4   C3   C2    180.00   0.0  0
 M8V  CONST_26  C12  N13  C14  C15   180.00   0.0  0
 M8V  CONST_27  C12  N13  C14  C23     0.00   0.0  0
 M8V  CONST_28  O1   C2   N10  C11     0.00   0.0  0
 M8V  CONST_29  O26  C25  N10  C11     0.00   0.0  0
 M8V  CONST_30  H20  N13  C14  C15     0.00   0.0  0
 M8V  CONST_31  C11  C12  N13  C14   180.00   0.0  0
 M8V  CONST_32  O24  C12  N13  C14     0.00   0.0  0
 M8V  Var_01    C8   C9   C3   C2    178.14  30.0  1
 M8V  Var_02    C6   C5   C3   C2   -178.23  30.0  1
 M8V  Var_03    C9   C3   N4   C25  -117.97  30.0  3
 M8V  Var_04    C3   C9   C8   C7    -55.37  30.0  1
 M8V  Var_05    C3   C5   C6   C7     55.72  30.0  1
 M8V  Var_06    C9   C8   C7   C6     55.05  30.0  1
 M8V  Var_07    C5   C6   C7   C8    -55.20  30.0  1
 M8V  Var_08    N10  C2   C3   C5   -115.83  30.0  3
 M8V  Var_09    N20  S18  C17  C16    78.51  30.0  2
 M8V  Var_10    C12  C11  N10  C2     86.93  30.0  3
 M8V  Var_11    O24  C12  C11  N10    -0.08  30.0  3
 M8V  Var_12    H18  N20  S18  C17    73.66  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
 M8V  plan-1  C15  0.020
 M8V  plan-1  C23  0.020
 M8V  plan-1  C16  0.020
 M8V  plan-1  C22  0.020
 M8V  plan-1  C14  0.020
 M8V  plan-1  C17  0.020
 M8V  plan-1  N13  0.020
 M8V  plan-1  S18  0.020
 M8V  plan-1  H1   0.020
 M8V  plan-1  H2   0.020
 M8V  plan-1  H3   0.020
 M8V  plan-1  H4   0.020
 M8V  plan-2  C14  0.020
 M8V  plan-2  C12  0.020
 M8V  plan-2  C11  0.020
 M8V  plan-2  N13  0.020
 M8V  plan-2  O24  0.020
 M8V  plan-2  H20  0.020
 M8V  plan-3  C2   0.020
 M8V  plan-3  C25  0.020
 M8V  plan-3  C3   0.020
 M8V  plan-3  C11  0.020
 M8V  plan-3  N4   0.020
 M8V  plan-3  N10  0.020
 M8V  plan-3  O26  0.020
 M8V  plan-3  H17  0.020
 M8V  plan-3  O1   0.020

