# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:27:04 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CN(C[C@@H](C)O1)[S](=O)(=O)c2ccc(C=O)cc2
#
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
 P7T  P7T  4-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]sulfonylbenzaldehyde  ligand  36  19  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_P7T
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
 P7T  C01  C  CH3   0  -0.687  -28.9727  -17.9315  -2.3054
 P7T  C02  C  CH1   0   0.036  -28.0486  -17.9978  -1.1086
 P7T  C03  C  CH2   0  -0.305  -27.1369  -19.2152  -1.1865
 P7T  C07  C  CR6   0  -0.192  -24.2502  -20.8167  -1.0185
 P7T  C08  C  CR16  0  -0.220  -24.6648  -21.4800  -2.1705
 P7T  C09  C  CR16  0  -0.253  -23.7856  -21.6006  -3.2302
 P7T  C10  C  CR6   0  -0.000  -22.5028  -21.0637  -3.1350
 P7T  C11  C  CR16  0  -0.265  -22.1021  -20.4097  -1.9753
 P7T  C12  C  CR16  0  -0.217  -22.9747  -20.2813  -0.9063
 P7T  C13  C  C1    0   0.129  -21.5427  -21.1774  -4.2514
 P7T  C15  C  CH2   0  -0.304  -25.4464  -17.9381   0.0166
 P7T  C16  C  CH1   0   0.036  -26.4169  -16.7643   0.0464
 P7T  C18  C  CH3   0  -0.688  -25.6723  -15.4468   0.0189
 P7T  N04  N  N     0  -0.586  -26.2117  -19.1823  -0.0545
 P7T  O06  O  OS    0  -0.644  -24.6562  -20.3419   1.5248
 P7T  O14  O  OS    0  -0.644  -26.3810  -21.6576   0.2565
 P7T  O17  O  O2    0  -0.490  -27.2831  -16.8118  -1.0676
 P7T  S05  S  S     0   1.382  -25.4099  -20.5794   0.3066
 P7T  H1   H  HCH3  0   0.248  -29.6218  -17.0585  -2.2438
 P7T  H2   H  HCH3  0   0.232  -28.4106  -17.8794  -3.2390
 P7T  H3   H  HCH3  0   0.237  -29.6060  -18.8174  -2.3394
 P7T  H4   H  HCH1  0   0.219  -28.6457  -18.0816  -0.1882
 P7T  H5   H  HCH2  0   0.280  -27.7467  -20.1155  -1.1407
 P7T  H6   H  HCH2  0   0.240  -26.5950  -19.2094  -2.1426
 P7T  H7   H  HCR6  0   0.295  -25.6558  -21.9072  -2.2420
 P7T  H8   H  HCR6  0   0.283  -24.0973  -22.1156  -4.1291
 P7T  H9   H  HCR6  0   0.285  -21.1022  -19.9996  -1.9019
 P7T  H10  H  HCR6  0   0.296  -22.6523  -19.7819  -0.0033
 P7T  H11  H  H     0   0.208  -20.5595  -20.7149  -4.0595
 P7T  H14  H  HCH2  0   0.279  -24.8475  -17.9223   0.9253
 P7T  H15  H  HCH2  0   0.240  -24.7720  -17.8365  -0.8451
 P7T  H16  H  HCH1  0   0.219  -27.0061  -16.8350   0.9735
 P7T  H17  H  HCH3  0   0.237  -25.0150  -15.3682   0.8849
 P7T  H18  H  HCH3  0   0.232  -25.0609  -15.3568  -0.8805
 P7T  H19  H  HCH3  0   0.248  -26.3662  -14.6071   0.0500
 P7T  O1   O  O     0  -0.367  -21.7843  -21.7243  -5.2994

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
 P7T  C13  C10  single    1.477  0.020  1.477
 P7T  C09  C10  aromatic  1.394  0.020  1.394
 P7T  C09  C08  aromatic  1.382  0.020  1.382
 P7T  C10  C11  aromatic  1.390  0.020  1.390
 P7T  C01  C02  single    1.513  0.020  1.513
 P7T  C08  C07  aromatic  1.392  0.020  1.392
 P7T  C11  C12  aromatic  1.386  0.020  1.386
 P7T  C03  C02  single    1.523  0.020  1.523
 P7T  C03  N04  single    1.462  0.020  1.462
 P7T  C07  C12  aromatic  1.388  0.020  1.388
 P7T  C07  S05  single    1.777  0.020  1.777
 P7T  C02  O17  single    1.412  0.020  1.412
 P7T  O17  C16  single    1.412  0.020  1.412
 P7T  N04  C15  single    1.462  0.020  1.462
 P7T  N04  S05  single    1.651  0.020  1.651
 P7T  C18  C16  single    1.514  0.020  1.514
 P7T  C15  C16  single    1.523  0.020  1.523
 P7T  S05  O14  double    1.452  0.020  1.452
 P7T  S05  O06  double    1.452  0.020  1.452
 P7T  C01  H1   single    0.970  0.020  1.090
 P7T  C01  H2   single    0.970  0.020  1.090
 P7T  C01  H3   single    0.970  0.020  1.090
 P7T  C02  H4   single    0.970  0.020  1.090
 P7T  C03  H5   single    0.970  0.020  1.090
 P7T  C03  H6   single    0.970  0.020  1.090
 P7T  C08  H7   single    0.930  0.020  1.080
 P7T  C09  H8   single    0.930  0.020  1.080
 P7T  C11  H9   single    0.930  0.020  1.080
 P7T  C12  H10  single    0.930  0.020  1.080
 P7T  C13  H11  single    0.930  0.020  1.080
 P7T  C13  O1   double    1.207  0.020  1.207
 P7T  C15  H14  single    0.970  0.020  1.090
 P7T  C15  H15  single    0.970  0.020  1.090
 P7T  C16  H16  single    0.970  0.020  1.090
 P7T  C18  H17  single    0.970  0.020  1.090
 P7T  C18  H18  single    0.970  0.020  1.090
 P7T  C18  H19  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
 P7T  H3   C01  H2   108.16  3.000
 P7T  H3   C01  H1   107.87  3.000
 P7T  H2   C01  H1   108.49  3.000
 P7T  H3   C01  C02  110.12  3.000
 P7T  H2   C01  C02  111.36  3.000
 P7T  H1   C01  C02  110.74  3.000
 P7T  H4   C02  O17  109.50  3.000
 P7T  H4   C02  C03  107.86  3.000
 P7T  O17  C02  C03  110.38  3.000
 P7T  H4   C02  C01  109.49  3.000
 P7T  O17  C02  C01  108.49  3.000
 P7T  C03  C02  C01  111.10  3.000
 P7T  H6   C03  H5   108.50  3.000
 P7T  H6   C03  N04  111.19  3.000
 P7T  H5   C03  N04  109.91  3.000
 P7T  H6   C03  C02  109.60  3.000
 P7T  H5   C03  C02  108.89  3.000
 P7T  N04  C03  C02  108.73  3.000
 P7T  S05  C07  C12  119.21  3.000
 P7T  S05  C07  C08  119.10  3.000
 P7T  C12  C07  C08  121.62  3.000
 P7T  H7   C08  C09  119.85  3.000
 P7T  H7   C08  C07  121.04  3.000
 P7T  C09  C08  C07  119.11  3.000
 P7T  H8   C09  C10  120.35  3.000
 P7T  H8   C09  C08  119.69  3.000
 P7T  C10  C09  C08  119.96  3.000
 P7T  C13  C10  C11  118.64  3.000
 P7T  C11  C10  C09  120.22  3.000
 P7T  C13  C10  C09  121.13  3.000
 P7T  H9   C11  C12  119.59  3.000
 P7T  H9   C11  C10  120.04  3.000
 P7T  C12  C11  C10  120.36  3.000
 P7T  H10  C12  C11  119.96  3.000
 P7T  H10  C12  C07  121.32  3.000
 P7T  C11  C12  C07  118.72  3.000
 P7T  O1   C13  H11  121.29  3.000
 P7T  O1   C13  C10  124.15  3.000
 P7T  H11  C13  C10  114.56  3.000
 P7T  H15  C15  H14  108.40  3.000
 P7T  H15  C15  N04  111.21  3.000
 P7T  H14  C15  N04  109.93  3.000
 P7T  H15  C15  C16  109.58  3.000
 P7T  H14  C15  C16  108.85  3.000
 P7T  N04  C15  C16  108.85  3.000
 P7T  H16  C16  O17  109.51  3.000
 P7T  H16  C16  C18  109.55  3.000
 P7T  O17  C16  C18  108.47  3.000
 P7T  H16  C16  C15  107.94  3.000
 P7T  C18  C16  C15  110.91  3.000
 P7T  O17  C16  C15  110.45  3.000
 P7T  H19  C18  H18  108.46  3.000
 P7T  H19  C18  H17  107.80  3.000
 P7T  H18  C18  H17  108.12  3.000
 P7T  H19  C18  C16  110.91  3.000
 P7T  H18  C18  C16  111.25  3.000
 P7T  H17  C18  C16  110.19  3.000
 P7T  S05  N04  C15  117.08  3.000
 P7T  S05  N04  C03  117.23  3.000
 P7T  C15  N04  C03  112.82  3.000
 P7T  C16  O17  C02  112.57  3.000
 P7T  O14  S05  O06  119.84  3.000
 P7T  O06  S05  N04  107.29  3.000
 P7T  O14  S05  N04  107.22  3.000
 P7T  O06  S05  C07  107.98  3.000
 P7T  O14  S05  C07  108.16  3.000
 P7T  N04  S05  C07  105.48  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
 P7T  CONST_01  C10  C09  C08  C07    0.00   0.0  0
 P7T  CONST_02  C10  C11  C12  C07    0.00   0.0  0
 P7T  CONST_03  C11  C10  C09  C08    0.00   0.0  0
 P7T  CONST_04  C11  C12  C07  C08    0.00   0.0  0
 P7T  CONST_05  C12  C11  C10  C09    0.00   0.0  0
 P7T  CONST_06  C12  C07  C08  C09    0.00   0.0  0
 P7T  CONST_07  C13  C10  C09  C08  180.00   0.0  0
 P7T  CONST_08  S05  C07  C08  C09  180.00   0.0  0
 P7T  CONST_09  S05  C07  C12  C11  180.00   0.0  0
 P7T  CONST_10  C13  C10  C11  C12  180.00   0.0  0
 P7T  CONST_11  H8   C09  C08  C07  180.00   0.0  0
 P7T  CONST_12  H9   C11  C12  C07  180.00   0.0  0
 P7T  CONST_13  H10  C12  C07  C08  180.00   0.0  0
 P7T  CONST_14  H7   C08  C09  C10  180.00   0.0  0
 P7T  Var_01    C15  N04  C03  C02  -55.55  30.0  1
 P7T  Var_02    C16  C15  N04  C03   55.36  30.0  1
 P7T  Var_03    C07  S05  N04  C03   70.25  30.0  3
 P7T  Var_04    N04  S05  C07  C08  -86.44  30.0  2
 P7T  Var_05    O1   C13  C10  C09    0.06  30.0  2

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
 P7T  chir_01  C02  C01  C03  O17  negativ
 P7T  chir_02  C16  O17  C18  C15  positiv

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
 P7T  plan-1  C07  0.020
 P7T  plan-1  C08  0.020
 P7T  plan-1  C09  0.020
 P7T  plan-1  C10  0.020
 P7T  plan-1  C11  0.020
 P7T  plan-1  C12  0.020
 P7T  plan-1  C13  0.020
 P7T  plan-1  S05  0.020
 P7T  plan-1  H7   0.020
 P7T  plan-1  H8   0.020
 P7T  plan-1  H9   0.020
 P7T  plan-1  H10  0.020
 P7T  plan-2  C10  0.020
 P7T  plan-2  C13  0.020
 P7T  plan-2  H11  0.020
 P7T  plan-2  O1   0.020

