# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 02:24:56 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (2R)-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
 NWP  NWP  (2R)-N,2-dimethyl-N-(propan-2-yl)morpholine-4-sulfonamide  ligand  35  15  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NWP
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
 NWP  N1   N  N     0  -0.610   0.7854   0.5212   0.2481
 NWP  C4   C  CH2   0  -0.311   1.3622   1.6827  -0.4178
 NWP  C5   C  CH2   0  -0.183   2.8536   1.6798  -0.1411
 NWP  C6   C  CH1   0   0.038   2.9149  -0.6443   0.1309
 NWP  C7   C  CH3   0  -0.690   3.6285  -1.8872  -0.3538
 NWP  C8   C  CH2   0  -0.280   1.4125  -0.7449  -0.1074
 NWP  N    N  N     0  -0.568  -1.5690  -0.3948  -0.3563
 NWP  C    C  CH3   0  -0.658  -3.9938  -0.4233   0.2607
 NWP  O    O  OS    0  -0.662  -0.8071  -0.2800   2.0146
 NWP  C1   C  CH1   0  -0.111  -2.7083  -1.2236   0.0870
 NWP  C2   C  CH3   0  -0.662  -2.8926  -2.4002  -0.8627
 NWP  C3   C  CH3   0  -0.548  -1.6928   0.2707  -1.6464
 NWP  O1   O  OS    0  -0.660  -1.2167   1.8746   0.8263
 NWP  O2   O  O2    0  -0.488   3.4527   0.4728  -0.5505
 NWP  S    S  S     0   1.530  -0.7629   0.4919   0.7844
 NWP  H1   H  HCH2  0   0.236   1.1838   1.6518  -1.4990
 NWP  H2   H  HCH2  0   0.277   0.9275   2.5994  -0.0275
 NWP  H3   H  HCH2  0   0.249   3.3293   2.4883  -0.6977
 NWP  H4   H  HCH2  0   0.213   3.0236   1.8545   0.9296
 NWP  H5   H  HCH1  0   0.215   3.0753  -0.5230   1.2130
 NWP  H6   H  HCH3  0   0.232   3.4840  -2.0326  -1.4255
 NWP  H7   H  HCH3  0   0.246   4.6984  -1.8262  -0.1556
 NWP  H8   H  HCH3  0   0.236   3.2433  -2.7670   0.1617
 NWP  H9   H  HCH2  0   0.270   1.0123  -1.5500   0.5085
 NWP  H10  H  HCH2  0   0.238   1.2123  -0.9970  -1.1565
 NWP  H11  H  HCH3  0   0.228  -4.3413  -0.0035  -0.6846
 NWP  H12  H  HCH3  0   0.239  -4.7853  -1.0679   0.6438
 NWP  H13  H  HCH3  0   0.233  -3.8647   0.3945   0.9705
 NWP  H14  H  HCH1  0   0.267  -2.4230  -1.6376   1.0523
 NWP  H15  H  HCH3  0   0.241  -1.9472  -2.9148  -1.0345
 NWP  H16  H  HCH3  0   0.244  -3.5883  -3.1123  -0.4190
 NWP  H17  H  HCH3  0   0.227  -3.3069  -2.1038  -1.8270
 NWP  H18  H  HCH3  0   0.246  -2.3843   1.1159  -1.6396
 NWP  H19  H  HCH3  0   0.259  -0.7216   0.6234  -1.9902
 NWP  H20  H  HCH3  0   0.269  -2.0373  -0.4525  -2.3804

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
 NWP  C5  O2   single  1.408  0.020  1.408
 NWP  C5  C4   single  1.517  0.020  1.517
 NWP  O2  C6   single  1.415  0.020  1.415
 NWP  C6  C7   single  1.513  0.020  1.513
 NWP  C6  C8   single  1.524  0.020  1.524
 NWP  C4  N1   single  1.458  0.020  1.458
 NWP  C8  N1   single  1.457  0.020  1.457
 NWP  N1  S    single  1.639  0.020  1.639
 NWP  C2  C1   single  1.523  0.020  1.523
 NWP  C3  N    single  1.457  0.020  1.457
 NWP  S   N    single  1.654  0.020  1.654
 NWP  S   O    double  1.453  0.020  1.453
 NWP  S   O1   double  1.456  0.020  1.456
 NWP  N   C1   single  1.477  0.020  1.477
 NWP  C1  C    single  1.524  0.020  1.524
 NWP  C4  H1   single  0.970  0.020  1.090
 NWP  C4  H2   single  0.970  0.020  1.090
 NWP  C5  H3   single  0.970  0.020  1.090
 NWP  C5  H4   single  0.970  0.020  1.090
 NWP  C6  H5   single  0.970  0.020  1.090
 NWP  C7  H6   single  0.970  0.020  1.090
 NWP  C7  H7   single  0.970  0.020  1.090
 NWP  C7  H8   single  0.970  0.020  1.090
 NWP  C8  H9   single  0.970  0.020  1.090
 NWP  C8  H10  single  0.970  0.020  1.090
 NWP  C   H11  single  0.970  0.020  1.090
 NWP  C   H12  single  0.970  0.020  1.090
 NWP  C   H13  single  0.970  0.020  1.090
 NWP  C1  H14  single  0.970  0.020  1.090
 NWP  C2  H15  single  0.970  0.020  1.090
 NWP  C2  H16  single  0.970  0.020  1.090
 NWP  C2  H17  single  0.970  0.020  1.090
 NWP  C3  H18  single  0.970  0.020  1.090
 NWP  C3  H19  single  0.970  0.020  1.090
 NWP  C3  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
 NWP  S    N1  C8   118.10  3.000
 NWP  S    N1  C4   122.52  3.000
 NWP  C8   N1  C4   114.24  3.000
 NWP  H2   C4  H1   108.23  3.000
 NWP  H2   C4  C5   109.23  3.000
 NWP  H1   C4  C5   109.87  3.000
 NWP  H2   C4  N1   110.46  3.000
 NWP  H1   C4  N1   111.33  3.000
 NWP  C5   C4  N1   107.71  3.000
 NWP  H4   C5  H3   108.19  3.000
 NWP  H4   C5  O2   110.73  3.000
 NWP  H3   C5  O2   107.54  3.000
 NWP  H4   C5  C4   109.25  3.000
 NWP  H3   C5  C4   109.53  3.000
 NWP  O2   C5  C4   111.52  3.000
 NWP  H5   C6  O2   109.34  3.000
 NWP  H5   C6  C8   107.73  3.000
 NWP  O2   C6  C8   110.58  3.000
 NWP  H5   C6  C7   109.68  3.000
 NWP  C8   C6  C7   111.14  3.000
 NWP  O2   C6  C7   108.37  3.000
 NWP  H8   C7  H7   107.83  3.000
 NWP  H8   C7  H6   108.07  3.000
 NWP  H7   C7  H6   108.43  3.000
 NWP  H8   C7  C6   110.17  3.000
 NWP  H7   C7  C6   111.03  3.000
 NWP  H6   C7  C6   111.20  3.000
 NWP  H10  C8  H9   107.67  3.000
 NWP  H10  C8  C6   110.14  3.000
 NWP  H9   C8  C6   108.80  3.000
 NWP  H10  C8  N1   110.76  3.000
 NWP  H9   C8  N1   110.25  3.000
 NWP  C6   C8  N1   109.19  3.000
 NWP  S    N   C3   114.03  3.000
 NWP  S    N   C1   118.01  3.000
 NWP  C3   N   C1   117.17  3.000
 NWP  H13  C   H12  107.50  3.000
 NWP  H13  C   H11  108.24  3.000
 NWP  H12  C   H11  107.50  3.000
 NWP  H13  C   C1   111.60  3.000
 NWP  H12  C   C1   109.99  3.000
 NWP  H11  C   C1   111.83  3.000
 NWP  H14  C1  C2   106.91  3.000
 NWP  H14  C1  C    108.64  3.000
 NWP  C2   C1  C    112.00  3.000
 NWP  H14  C1  N    106.11  3.000
 NWP  C    C1  N    112.97  3.000
 NWP  C2   C1  N    109.86  3.000
 NWP  H17  C2  H16  107.16  3.000
 NWP  H17  C2  H15  108.57  3.000
 NWP  H16  C2  H15  108.02  3.000
 NWP  H17  C2  C1   112.79  3.000
 NWP  H16  C2  C1   109.15  3.000
 NWP  H15  C2  C1   110.98  3.000
 NWP  H20  C3  H19  106.57  3.000
 NWP  H20  C3  H18  108.58  3.000
 NWP  H19  C3  H18  108.42  3.000
 NWP  H20  C3  N    108.73  3.000
 NWP  H19  C3  N    110.60  3.000
 NWP  H18  C3  N    113.69  3.000
 NWP  C6   O2  C5   112.03  3.000
 NWP  O1   S   O    118.08  3.000
 NWP  O1   S   N    112.14  3.000
 NWP  O    S   N    106.51  3.000
 NWP  O1   S   N1   106.67  3.000
 NWP  O    S   N1   108.38  3.000
 NWP  N    S   N1   104.14  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
 NWP  Var_01  O2   C5  C4  N1   56.17  30.0  1
 NWP  Var_02  C6   C8  N1  C4   54.01  30.0  1
 NWP  Var_03  C8   N1  C4  C5  -54.43  30.0  1
 NWP  Var_04  N    S   N1  C4  102.25  30.0  3
 NWP  Var_05  C3   N   S   N1  -69.02  30.0  3
 NWP  Var_06  H15  C2  C1  N    49.27  30.0  3
 NWP  Var_07  H11  C   C1  N    63.95  30.0  3
 NWP  Var_08  H18  C3  N   C1   72.91  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
 NWP  chir_01  C6  O2  C7  C8  positiv

