# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 17:17:13 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C)[S](=O)(=O)N1CCNC(=O)C1
#
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
 8DH  8DH  "N-methyl-3-oxo-N-(propan-2-yl)piperazine-1-sulfonamide"
  ligand  32  15  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8DH
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
 8DH  C10  C  CH2   0  -0.346  -0.9730  6.5622  -10.2532
 8DH  N12  N  NH1   0  -0.621  -2.9635  7.9298   -9.9605
 8DH  C13  C  C     0   0.517  -3.1965  7.4255   -8.7429
 8DH  C15  C  CH2   0  -0.425  -2.1247  6.5361   -8.1418
 8DH  C01  C  CH3   0  -0.654  -1.6077  2.6079   -7.2417
 8DH  C02  C  CH1   0  -0.111  -0.4235  3.5158   -6.9354
 8DH  C03  C  CH3   0  -0.646   0.7223  2.7576   -6.2790
 8DH  N04  N  N     0  -0.595   0.0132  4.2286   -8.1514
 8DH  C05  C  CH3   0  -0.526   0.5966  3.4485   -9.2365
 8DH  O07  O  OS    0  -0.643   1.5810  6.0612   -8.8960
 8DH  O08  O  OS    0  -0.649   0.3964  6.2483   -6.6933
 8DH  N09  N  N     0  -0.578  -0.8363  6.6710   -8.8055
 8DH  C11  C  CH2   0  -0.250  -1.7420  7.7766  -10.7220
 8DH  O14  O  O     0  -0.486  -4.2331  7.6115   -8.1241
 8DH  H1   H  HCH2  0   0.254  -1.4947  5.6396  -10.5367
 8DH  H2   H  HCH2  0   0.288   0.0041  6.5653  -10.7295
 8DH  H3   H  HNH1  0   0.403  -3.6766  8.5365  -10.3392
 8DH  H4   H  HCH2  0   0.301  -2.0371  6.8064   -7.0912
 8DH  H5   H  HCH2  0   0.279  -2.5029  5.5048   -8.1930
 8DH  H6   H  HCH3  0   0.240  -1.9878  2.1850   -6.3117
 8DH  H7   H  HCH3  0   0.241  -2.4179  3.1641   -7.7139
 8DH  H8   H  HCH3  0   0.227  -1.3407  1.7728   -7.8904
 8DH  H9   H  HCH1  0   0.263  -0.7773  4.2717   -6.2365
 8DH  H10  H  HCH3  0   0.237   0.3757  2.2789   -5.3627
 8DH  H11  H  HCH3  0   0.228   1.1129  1.9733   -6.9298
 8DH  H12  H  HCH3  0   0.235   1.5421  3.4276   -6.0184
 8DH  H13  H  HCH3  0   0.258   0.0723  2.4980   -9.2934
 8DH  H14  H  HCH3  0   0.263   0.4600  3.9399  -10.1970
 8DH  H15  H  HCH3  0   0.245   1.6589  3.2459   -9.0927
 8DH  H16  H  HCH2  0   0.249  -1.1160  8.6676  -10.6276
 8DH  H17  H  HCH2  0   0.263  -1.9957  7.6593  -11.7754
 8DH  S06  S  S     0   1.537   0.4058  5.8241   -8.0799

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
 8DH  C11  C10  single  1.512  0.020  1.512
 8DH  C11  N12  single  1.448  0.020  1.448
 8DH  C10  N09  single  1.458  0.020  1.458
 8DH  N12  C13  single  1.338  0.020  1.338
 8DH  C05  N04  single  1.458  0.020  1.458
 8DH  C13  O14  double  1.221  0.020  1.221
 8DH  C13  C15  single  1.517  0.020  1.517
 8DH  N09  C15  single  1.456  0.020  1.456
 8DH  N09  S06  single  1.669  0.020  1.669
 8DH  O07  S06  double  1.450  0.020  1.450
 8DH  S06  N04  single  1.645  0.020  1.645
 8DH  S06  O08  double  1.450  0.020  1.450
 8DH  N04  C02  single  1.476  0.020  1.476
 8DH  C01  C02  single  1.523  0.020  1.523
 8DH  C02  C03  single  1.523  0.020  1.523
 8DH  C10  H1   single  0.970  0.020  1.090
 8DH  C10  H2   single  0.970  0.020  1.090
 8DH  N12  H3   single  0.860  0.020  1.020
 8DH  C15  H4   single  0.970  0.020  1.090
 8DH  C15  H5   single  0.970  0.020  1.090
 8DH  C01  H6   single  0.970  0.020  1.090
 8DH  C01  H7   single  0.970  0.020  1.090
 8DH  C01  H8   single  0.970  0.020  1.090
 8DH  C02  H9   single  0.970  0.020  1.090
 8DH  C03  H10  single  0.970  0.020  1.090
 8DH  C03  H11  single  0.970  0.020  1.090
 8DH  C03  H12  single  0.970  0.020  1.090
 8DH  C05  H13  single  0.970  0.020  1.090
 8DH  C05  H14  single  0.970  0.020  1.090
 8DH  C05  H15  single  0.970  0.020  1.090
 8DH  C11  H16  single  0.970  0.020  1.090
 8DH  C11  H17  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
 8DH  H2   C10  H1   108.46  3.000
 8DH  H2   C10  C11  108.61  3.000
 8DH  H1   C10  C11  110.70  3.000
 8DH  H2   C10  N09  110.52  3.000
 8DH  H1   C10  N09  111.33  3.000
 8DH  C11  C10  N09  107.20  3.000
 8DH  H3   N12  C11  117.52  3.000
 8DH  H3   N12  C13  116.40  3.000
 8DH  C11  N12  C13  125.85  3.000
 8DH  O14  C13  C15  119.22  3.000
 8DH  C15  C13  N12  117.29  3.000
 8DH  O14  C13  N12  123.46  3.000
 8DH  H5   C15  H4   107.78  3.000
 8DH  H5   C15  N09  111.72  3.000
 8DH  H4   C15  N09  110.23  3.000
 8DH  H5   C15  C13  106.77  3.000
 8DH  H4   C15  C13  107.09  3.000
 8DH  N09  C15  C13  112.98  3.000
 8DH  H8   C01  H7   108.36  3.000
 8DH  H8   C01  H6   107.20  3.000
 8DH  H7   C01  H6   107.96  3.000
 8DH  H8   C01  C02  112.68  3.000
 8DH  H7   C01  C02  111.15  3.000
 8DH  H6   C01  C02  109.31  3.000
 8DH  H9   C02  N04  106.85  3.000
 8DH  H9   C02  C03  108.27  3.000
 8DH  N04  C02  C03  111.90  3.000
 8DH  H9   C02  C01  106.88  3.000
 8DH  C03  C02  C01  112.02  3.000
 8DH  N04  C02  C01  110.63  3.000
 8DH  H12  C03  H11  108.36  3.000
 8DH  H12  C03  H10  107.93  3.000
 8DH  H11  C03  H10  107.41  3.000
 8DH  H12  C03  C02  111.28  3.000
 8DH  H11  C03  C02  111.72  3.000
 8DH  H10  C03  C02  109.98  3.000
 8DH  S06  N04  C05  117.12  3.000
 8DH  S06  N04  C02  120.23  3.000
 8DH  C05  N04  C02  118.24  3.000
 8DH  H15  C05  H14  108.82  3.000
 8DH  H15  C05  H13  108.31  3.000
 8DH  H14  C05  H13  106.76  3.000
 8DH  H15  C05  N04  113.00  3.000
 8DH  H14  C05  N04  111.42  3.000
 8DH  H13  C05  N04  108.29  3.000
 8DH  S06  N09  C15  114.42  3.000
 8DH  S06  N09  C10  117.62  3.000
 8DH  C15  N09  C10  111.27  3.000
 8DH  H17  C11  H16  107.74  3.000
 8DH  H17  C11  N12  108.87  3.000
 8DH  H16  C11  N12  110.58  3.000
 8DH  H17  C11  C10  109.37  3.000
 8DH  H16  C11  C10  109.67  3.000
 8DH  N12  C11  C10  110.55  3.000
 8DH  N09  S06  O08  105.22  3.000
 8DH  O08  S06  O07  119.70  3.000
 8DH  N09  S06  O07  105.99  3.000
 8DH  O08  S06  N04  108.89  3.000
 8DH  O07  S06  N04  109.12  3.000
 8DH  N09  S06  N04  107.20  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
 8DH  CONST_01  C11  N12  C13  C15     0.00   0.0  0
 8DH  CONST_02  O14  C13  N12  C11   180.00   0.0  0
 8DH  CONST_03  H3   N12  C13  C15   180.00   0.0  0
 8DH  CONST_04  H3   N12  C13  O14     0.00   0.0  0
 8DH  Var_01    C13  N12  C11  C10    22.37  30.0  1
 8DH  Var_02    C13  C15  N09  C10   -49.47  30.0  1
 8DH  Var_03    N09  C10  C11  N12   -51.66  30.0  1
 8DH  Var_04    N09  C15  C13  N12    16.91  30.0  1
 8DH  Var_05    C11  C10  N09  C15    67.43  30.0  1
 8DH  Var_06    S06  N09  C15  C13   174.23  30.0  1
 8DH  Var_07    C11  C10  N09  S06  -157.80  30.0  1
 8DH  Var_08    O14  C13  C15  N09  -165.38  30.0  1
 8DH  Var_09    H3   N12  C11  C10  -163.38  30.0  1
 8DH  Var_10    H4   C15  N09  C10  -169.23  30.0  1
 8DH  Var_11    H5   C15  N09  C10    70.95  30.0  1
 8DH  Var_12    H1   C10  C11  N12    69.94  30.0  1
 8DH  Var_13    H2   C10  C11  N12  -171.09  30.0  1
 8DH  Var_14    H4   C15  C13  N12   138.47  30.0  1
 8DH  Var_15    H5   C15  C13  N12  -106.29  30.0  1
 8DH  Var_16    H16  C11  N12  C13   -99.28  30.0  1
 8DH  Var_17    H17  C11  N12  C13   142.54  30.0  1
 8DH  Var_18    H1   C10  N09  C15   -53.77  30.0  1
 8DH  Var_19    H2   C10  N09  C15  -174.37  30.0  1
 8DH  Var_20    H16  C11  C10  N09    70.53  30.0  1
 8DH  Var_21    H17  C11  C10  N09  -171.53  30.0  1
 8DH  Var_22    O07  S06  N09  C10    45.40  30.0  3
 8DH  Var_23    N04  S06  N09  C10   -71.05  30.0  3
 8DH  Var_24    O08  S06  N09  C10   173.14  30.0  3
 8DH  Var_25    O07  S06  N09  C15   178.80  30.0  3
 8DH  Var_26    N04  S06  N09  C15    62.36  30.0  3
 8DH  Var_27    O08  S06  N09  C15   -53.46  30.0  3
 8DH  Var_28    H1   C10  N09  S06    81.00  30.0  1
 8DH  Var_29    H2   C10  N09  S06   -39.60  30.0  1
 8DH  Var_30    H4   C15  N09  S06    54.46  30.0  1
 8DH  Var_31    H5   C15  N09  S06   -65.36  30.0  1
 8DH  Var_32    H4   C15  C13  O14   -43.82  30.0  1
 8DH  Var_33    H5   C15  C13  O14    71.41  30.0  1
 8DH  Var_34    N09  S06  N04  C02  -106.48  30.0  1
 8DH  Var_35    N09  S06  N04  C05    97.49  30.0  1
 8DH  Var_36    C05  N04  C02  C01   -66.85  30.0  2
 8DH  Var_37    S06  N04  C02  C01   137.39  30.0  2
 8DH  Var_38    O07  S06  N04  C02   139.16  30.0  1
 8DH  Var_39    O08  S06  N04  C02     6.87  30.0  1
 8DH  Var_40    C05  N04  C02  C03    58.82  30.0  2
 8DH  Var_41    S06  N04  C02  C03   -96.94  30.0  2
 8DH  Var_42    O07  S06  N04  C05   -16.87  30.0  1
 8DH  Var_43    O08  S06  N04  C05  -149.16  30.0  1
 8DH  Var_44    H10  C03  C02  C01   -57.52  30.0  3
 8DH  Var_45    H11  C03  C02  C01    61.66  30.0  3
 8DH  Var_46    H12  C03  C02  C01  -177.07  30.0  3
 8DH  Var_47    H13  C05  N04  C02    36.72  30.0  3
 8DH  Var_48    H14  C05  N04  C02   153.84  30.0  3
 8DH  Var_49    H15  C05  N04  C02   -83.27  30.0  3
 8DH  Var_50    H6   C01  C02  C03    61.12  30.0  3
 8DH  Var_51    H7   C01  C02  C03  -179.81  30.0  3
 8DH  Var_52    H8   C01  C02  C03   -57.96  30.0  3
 8DH  Var_53    H6   C01  C02  N04  -173.28  30.0  3
 8DH  Var_54    H7   C01  C02  N04   -54.21  30.0  3
 8DH  Var_55    H8   C01  C02  N04    67.64  30.0  3
 8DH  Var_56    H10  C03  C02  N04   177.58  30.0  3
 8DH  Var_57    H11  C03  C02  N04   -63.24  30.0  3
 8DH  Var_58    H12  C03  C02  N04    58.03  30.0  3
 8DH  Var_59    H9   C02  N04  C05   177.17  30.0  3
 8DH  Var_60    H13  C05  N04  S06  -166.77  30.0  3
 8DH  Var_61    H14  C05  N04  S06   -49.65  30.0  3
 8DH  Var_62    H15  C05  N04  S06    73.25  30.0  3
 8DH  Var_63    H9   C02  N04  S06    21.41  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
 8DH  plan-1  N12  0.020
 8DH  plan-1  C13  0.020
 8DH  plan-1  C15  0.020
 8DH  plan-1  C11  0.020
 8DH  plan-1  O14  0.020
 8DH  plan-1  H3   0.020

