# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 14:17:56 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: (2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(C)[S](=O)(=O)N1CCO[C@@H](C)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
 I87  I87  "(2S)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide"
  ligand  35  15  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_I87
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
 I87  N1   N  N     0  -0.574  11.8143  16.7668  22.9337
 I87  C4   C  CH3   0  -0.527  11.0945  15.5142  22.7396
 I87  C5   C  CH2   0  -0.316  11.1059  18.9998  24.9551
 I87  C6   C  CH2   0  -0.186  11.0069  20.4923  24.7075
 I87  C7   C  CH1   0   0.036  13.3029  20.7915  25.0360
 I87  C8   C  CH3   0  -0.686  14.3019  21.6140  25.8207
 I87  C2   C  CH1   0  -0.113  12.3680  17.4339  21.7400
 I87  C3   C  CH3   0  -0.646  11.2483  18.1206  20.9707
 I87  S1   S  S     0   1.530  12.6514  16.9488  24.3330
 I87  O1   O  OS    0  -0.657  14.0821  16.7358  24.1694
 I87  O2   O  OS    0  -0.659  11.9653  16.1524  25.3396
 I87  N2   N  N     0  -0.607  12.4499  18.5704  24.5803
 I87  O3   O  O2    0  -0.482  12.0018  21.1994  25.4076
 I87  C9   C  CH2   0  -0.282  13.4975  19.3010  25.2906
 I87  H1   H  HCH3  0   0.265  10.4084  15.3350  23.5621
 I87  H2   H  HCH3  0   0.258  10.4970  15.6061  21.8354
 I87  H3   H  HCH3  0   0.238  11.7493  14.6477  22.6249
 I87  H5   H  HCH2  0   0.246  10.8980  18.7726  26.0070
 I87  H6   H  HCH2  0   0.211  11.0780  20.6838  23.6275
 I87  H7   H  HCH2  0   0.246  10.0393  20.8580  25.0534
 I87  H8   H  HCH1  0   0.212  13.4468  20.9658  23.9584
 I87  H9   H  HCH3  0   0.244  14.1704  22.6777  25.6235
 I87  H10  H  HCH3  0   0.231  14.1964  21.4466  26.8936
 I87  H11  H  HCH3  0   0.234  15.3183  21.3449  25.5341
 I87  H12  H  HCH3  0   0.237  13.9735  16.0051  21.4246
 I87  H13  H  HCH3  0   0.227  12.5523  15.7180  20.4101
 I87  H14  H  HCH3  0   0.239  13.6376  17.0530  20.0473
 I87  H15  H  HCH1  0   0.255  13.0337  18.2205  22.0983
 I87  H16  H  HCH3  0   0.240  10.7133  18.8229  21.6100
 I87  H17  H  HCH3  0   0.235  11.6649  18.6770  20.1308
 I87  H18  H  HCH3  0   0.226  10.5298  17.4077  20.5636
 I87  H19  H  HCH2  0   0.234  13.4674  19.0999  26.3695
 I87  H20  H  HCH2  0   0.272  14.4742  19.0066  24.9135
 I87  H4   H  HCH2  0   0.267  10.3672  18.4861  24.3399
 I87  C1   C  CH3   0  -0.651  13.1779  16.4904  20.8600

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
 I87  C1  C2   single  1.523  0.020  1.523
 I87  C3  C2   single  1.522  0.020  1.522
 I87  C2  N1   single  1.475  0.020  1.475
 I87  N1  C4   single  1.458  0.020  1.458
 I87  N1  S1   single  1.641  0.020  1.641
 I87  O1  S1   double  1.456  0.020  1.456
 I87  S1  N2   single  1.653  0.020  1.653
 I87  S1  O2   double  1.455  0.020  1.455
 I87  N2  C5   single  1.460  0.020  1.460
 I87  N2  C9   single  1.461  0.020  1.461
 I87  C6  C5   single  1.516  0.020  1.516
 I87  C6  O3   single  1.407  0.020  1.407
 I87  C7  C9   single  1.525  0.020  1.525
 I87  C7  O3   single  1.413  0.020  1.413
 I87  C7  C8   single  1.513  0.020  1.513
 I87  C4  H1   single  0.970  0.020  1.090
 I87  C4  H2   single  0.970  0.020  1.090
 I87  C4  H3   single  0.970  0.020  1.090
 I87  C5  H4   single  0.970  0.020  1.090
 I87  C5  H5   single  0.970  0.020  1.090
 I87  C6  H6   single  0.970  0.020  1.090
 I87  C6  H7   single  0.970  0.020  1.090
 I87  C7  H8   single  0.970  0.020  1.090
 I87  C8  H9   single  0.970  0.020  1.090
 I87  C8  H10  single  0.970  0.020  1.090
 I87  C8  H11  single  0.970  0.020  1.090
 I87  C1  H12  single  0.970  0.020  1.090
 I87  C1  H13  single  0.970  0.020  1.090
 I87  C1  H14  single  0.970  0.020  1.090
 I87  C2  H15  single  0.970  0.020  1.090
 I87  C3  H16  single  0.970  0.020  1.090
 I87  C3  H17  single  0.970  0.020  1.090
 I87  C3  H18  single  0.970  0.020  1.090
 I87  C9  H19  single  0.970  0.020  1.090
 I87  C9  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
 I87  S1   N1  C2   116.64  3.000
 I87  S1   N1  C4   117.44  3.000
 I87  C2   N1  C4   117.79  3.000
 I87  H3   C4  H2   108.00  3.000
 I87  H3   C4  H1   109.11  3.000
 I87  H2   C4  H1   107.25  3.000
 I87  H3   C4  N1   113.56  3.000
 I87  H2   C4  N1   108.02  3.000
 I87  H1   C4  N1   110.67  3.000
 I87  H5   C5  H4   108.38  3.000
 I87  H5   C5  N2   111.10  3.000
 I87  H4   C5  N2   109.90  3.000
 I87  H5   C5  C6   110.39  3.000
 I87  H4   C5  C6   109.12  3.000
 I87  N2   C5  C6   107.93  3.000
 I87  H7   C6  H6   108.09  3.000
 I87  H7   C6  O3   107.51  3.000
 I87  H6   C6  O3   110.83  3.000
 I87  H7   C6  C5   109.65  3.000
 I87  H6   C6  C5   109.13  3.000
 I87  O3   C6  C5   111.55  3.000
 I87  H8   C7  C9   107.55  3.000
 I87  H8   C7  O3   109.39  3.000
 I87  C9   C7  O3   110.84  3.000
 I87  H8   C7  C8   109.59  3.000
 I87  O3   C7  C8   108.33  3.000
 I87  C9   C7  C8   111.13  3.000
 I87  H11  C8  H10  108.12  3.000
 I87  H11  C8  H9   107.82  3.000
 I87  H10  C8  H9   108.42  3.000
 I87  H11  C8  C7   110.19  3.000
 I87  H10  C8  C7   111.27  3.000
 I87  H9   C8  C7   110.92  3.000
 I87  H15  C2  C3   106.83  3.000
 I87  H15  C2  C1   108.17  3.000
 I87  C3   C2  C1   112.25  3.000
 I87  H15  C2  N1   106.81  3.000
 I87  C3   C2  N1   109.68  3.000
 I87  C1   C2  N1   112.76  3.000
 I87  H18  C3  H17  107.32  3.000
 I87  H18  C3  H16  108.46  3.000
 I87  H17  C3  H16  108.09  3.000
 I87  H18  C3  C2   112.23  3.000
 I87  H17  C3  C2   109.78  3.000
 I87  H16  C3  C2   110.81  3.000
 I87  N2   S1  O2   112.09  3.000
 I87  O2   S1  O1   117.45  3.000
 I87  N2   S1  O1   106.27  3.000
 I87  O2   S1  N1   106.78  3.000
 I87  N2   S1  N1   100.04  3.000
 I87  O1   S1  N1   112.91  3.000
 I87  C9   N2  S1   118.42  3.000
 I87  C9   N2  C5   112.83  3.000
 I87  S1   N2  C5   116.06  3.000
 I87  C7   O3  C6   112.03  3.000
 I87  H20  C9  H19  108.41  3.000
 I87  H20  C9  N2   109.86  3.000
 I87  H19  C9  N2   111.49  3.000
 I87  H20  C9  C7   108.75  3.000
 I87  H19  C9  C7   109.86  3.000
 I87  N2   C9  C7   108.43  3.000
 I87  H14  C1  H13  107.45  3.000
 I87  H14  C1  H12  107.96  3.000
 I87  H13  C1  H12  108.49  3.000
 I87  H14  C1  C2   109.58  3.000
 I87  H13  C1  C2   111.82  3.000
 I87  H12  C1  C2   111.39  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
 I87  Var_01  C7   C9  N2  C5   -56.32  30.0  1
 I87  Var_02  C7   O3  C6  C5    59.39  30.0  1
 I87  Var_03  C9   N2  C5  C6    56.39  30.0  1
 I87  Var_04  O3   C6  C5  N2   -56.50  30.0  1
 I87  Var_05  S1   N2  C5  C6  -162.29  30.0  1
 I87  Var_06  S1   N2  C9  C7   163.35  30.0  1
 I87  Var_07  H19  C9  N2  C5    64.75  30.0  1
 I87  Var_08  H20  C9  N2  C5  -175.04  30.0  1
 I87  Var_09  H6   C6  O3  C7   -62.43  30.0  1
 I87  Var_10  H7   C6  O3  C7   179.63  30.0  1
 I87  Var_11  H6   C6  C5  N2    66.29  30.0  1
 I87  Var_12  H7   C6  C5  N2  -175.49  30.0  1
 I87  Var_13  H4   C5  C6  O3  -175.90  30.0  1
 I87  Var_14  H5   C5  C6  O3    65.10  30.0  1
 I87  Var_15  H4   C5  N2  C9   175.28  30.0  1
 I87  Var_16  H5   C5  N2  C9   -64.77  30.0  1
 I87  Var_17  C5   N2  S1  N1    70.54  30.0  3
 I87  Var_18  C9   N2  S1  N1  -150.37  30.0  3
 I87  Var_19  O1   S1  N2  C5  -171.84  30.0  1
 I87  Var_20  O2   S1  N2  C5   -42.30  30.0  1
 I87  Var_21  C9   N2  S1  O1   -32.75  30.0  3
 I87  Var_22  C9   N2  S1  O2    96.79  30.0  3
 I87  Var_23  H4   C5  N2  S1   -43.39  30.0  1
 I87  Var_24  H5   C5  N2  S1    76.56  30.0  1
 I87  Var_25  H19  C9  N2  S1   -75.58  30.0  1
 I87  Var_26  H20  C9  N2  S1    44.62  30.0  1
 I87  Var_27  N2   S1  N1  C4  -145.77  30.0  3
 I87  Var_28  N2   S1  N1  C2    66.21  30.0  3
 I87  Var_29  C1   C2  N1  C4   -49.76  30.0  2
 I87  Var_30  C3   C2  N1  C4    76.11  30.0  2
 I87  Var_31  O1   S1  N1  C4   101.66  30.0  3
 I87  Var_32  O2   S1  N1  C4   -28.89  30.0  3
 I87  Var_33  S1   N1  C2  C1    98.14  30.0  3
 I87  Var_34  O1   S1  N1  C2   -46.36  30.0  3
 I87  Var_35  O2   S1  N1  C2  -176.91  30.0  3
 I87  Var_36  S1   N1  C2  C3  -135.98  30.0  3
 I87  Var_37  H12  C1  C2  N1   -55.39  30.0  3
 I87  Var_38  H13  C1  C2  N1    66.20  30.0  3
 I87  Var_39  H14  C1  C2  N1  -174.78  30.0  3
 I87  Var_40  H16  C3  C2  N1    56.40  30.0  3
 I87  Var_41  H17  C3  C2  N1   175.72  30.0  3
 I87  Var_42  H18  C3  C2  N1   -65.02  30.0  3
 I87  Var_43  H15  C2  N1  C4  -168.46  30.0  2
 I87  Var_44  H16  C3  C2  C1  -177.43  30.0  3
 I87  Var_45  H17  C3  C2  C1   -58.10  30.0  3
 I87  Var_46  H18  C3  C2  C1    61.15  30.0  3
 I87  Var_47  H1   C4  N1  C2  -156.66  30.0  3
 I87  Var_48  H2   C4  N1  C2   -39.53  30.0  3
 I87  Var_49  H3   C4  N1  C2    80.23  30.0  3
 I87  Var_50  H12  C1  C2  C3  -179.88  30.0  3
 I87  Var_51  H13  C1  C2  C3   -58.29  30.0  3
 I87  Var_52  H14  C1  C2  C3    60.74  30.0  3
 I87  Var_53  H15  C2  N1  S1   -20.55  30.0  2
 I87  Var_54  H1   C4  N1  S1    55.70  30.0  3
 I87  Var_55  H2   C4  N1  S1   172.82  30.0  3
 I87  Var_56  H3   C4  N1  S1   -67.41  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 I87  chir_01  C7  C9  O3  C8  negativ

