# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 01:56:06 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: (2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1NC(C)(C)CO[C@@H]1c2cccc(Cl)c2
#
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
 P0Q  P0Q  (2~{R},3~{R})-2-(3-chlorophenyl)-3,5,5-trimethyl-morpholine  ligand  34  16  .  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_P0Q
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
 P0Q  CAA  C   CH3   0  -0.668  -1.7714  -0.2211  4.3350
 P0Q  CAB  C   CH3   0  -0.659  -1.1648  -4.5561  5.0456
 P0Q  CAC  C   CH3   0  -0.653   1.2492  -3.9120  5.0620
 P0Q  CAE  C   CR16  0  -0.246  -4.2813   1.0992  7.8848
 P0Q  CAF  C   CR16  0  -0.228  -5.4148   0.3025  7.9348
 P0Q  CAG  C   CR16  0  -0.302  -3.0666   0.5700  7.4710
 P0Q  CAH  C   CR16  0  -0.263  -4.1023  -1.5715  7.1434
 P0Q  CAI  C   CH2   0  -0.146  -0.2205  -3.1501  6.9075
 P0Q  CAL  C   CR6   0  -0.022  -5.3054  -1.0290  7.5623
 P0Q  CAM  C   CR6   0   0.098  -2.9688  -0.7636  7.0919
 P0Q  CAN  C   CH1   0  -0.089  -1.6619  -1.5380  5.0839
 P0Q  CAO  C   CH1   0   0.015  -1.6639  -1.3279  6.6027
 P0Q  CAP  C   CT    0   0.038  -0.1616  -3.4566  5.4141
 P0Q  NAJ  N   NH1   0  -0.609  -0.4109  -2.1890  4.7292
 P0Q  OAK  O   O2    0  -0.496  -1.4419  -2.5484  7.2761
 P0Q  H1   H   HCH3  0   0.234  -2.7183   0.2768  4.5400
 P0Q  H2   H   HCH3  0   0.223  -0.9586   0.4555  4.6052
 P0Q  H3   H   HCH3  0   0.238  -1.7181  -0.3936  3.2587
 P0Q  H4   H   HCH3  0   0.225  -0.8944  -5.5035  5.5161
 P0Q  H5   H   HCH3  0   0.232  -2.1821  -4.3175  5.3564
 P0Q  H6   H   HCH3  0   0.227  -1.1733  -4.7152  3.9652
 P0Q  H7   H   HCH3  0   0.227   1.5204  -4.8179  5.6060
 P0Q  H8   H   HCH3  0   0.231   1.3302  -4.1332  3.9956
 P0Q  H9   H   HCH3  0   0.230   1.9796  -3.1374  5.3010
 P0Q  H10  H   HCR6  0   0.269  -4.3477   2.1388  8.1768
 P0Q  H11  H   HCR6  0   0.280  -6.3625   0.7086  8.2607
 P0Q  H12  H   HCR6  0   0.260  -2.1877   1.2022  7.4462
 P0Q  H13  H   HCR6  0   0.276  -4.0488  -2.6150  6.8611
 P0Q  H14  H   HCH2  0   0.234  -0.1312  -4.0678  7.4925
 P0Q  H15  H   HCH2  0   0.205   0.6212  -2.4943  7.1755
 P0Q  H16  H   HCH1  0   0.211  -2.5434  -2.1488  4.8285
 P0Q  H17  H   HCH1  0   0.221  -0.8536  -0.6180  6.8381
 P0Q  H18  H   HNH1  0   0.342  -0.3818  -2.3324  3.7257
 P0Q  CL1  CL  CL    0  -0.132  -6.7130  -2.0427  7.6239

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
 P0Q  CAA  CAN  single    1.519  0.020  1.519
 P0Q  NAJ  CAN  single    1.454  0.020  1.454
 P0Q  NAJ  CAP  single    1.462  0.020  1.462
 P0Q  CAB  CAP  single    1.533  0.020  1.533
 P0Q  CAN  CAO  single    1.533  0.020  1.533
 P0Q  CAC  CAP  single    1.524  0.020  1.524
 P0Q  CAP  CAI  single    1.526  0.020  1.526
 P0Q  CAO  CAM  single    1.504  0.020  1.504
 P0Q  CAO  OAK  single    1.411  0.020  1.411
 P0Q  CAI  OAK  single    1.411  0.020  1.411
 P0Q  CAM  CAG  aromatic  1.390  0.020  1.390
 P0Q  CAM  CAH  aromatic  1.393  0.020  1.393
 P0Q  CAG  CAE  aromatic  1.388  0.020  1.388
 P0Q  CAH  CAL  aromatic  1.385  0.020  1.385
 P0Q  CAE  CAF  aromatic  1.386  0.020  1.386
 P0Q  CAL  CAF  aromatic  1.387  0.020  1.387
 P0Q  CAL  CL1  single    1.736  0.020  1.736
 P0Q  CAA  H1   single    0.970  0.020  1.090
 P0Q  CAA  H2   single    0.970  0.020  1.090
 P0Q  CAA  H3   single    0.970  0.020  1.090
 P0Q  CAB  H4   single    0.970  0.020  1.090
 P0Q  CAB  H5   single    0.970  0.020  1.090
 P0Q  CAB  H6   single    0.970  0.020  1.090
 P0Q  CAC  H7   single    0.970  0.020  1.090
 P0Q  CAC  H8   single    0.970  0.020  1.090
 P0Q  CAC  H9   single    0.970  0.020  1.090
 P0Q  CAE  H10  single    0.930  0.020  1.080
 P0Q  CAF  H11  single    0.930  0.020  1.080
 P0Q  CAG  H12  single    0.930  0.020  1.080
 P0Q  CAH  H13  single    0.930  0.020  1.080
 P0Q  CAI  H14  single    0.970  0.020  1.090
 P0Q  CAI  H15  single    0.970  0.020  1.090
 P0Q  CAN  H16  single    0.970  0.020  1.090
 P0Q  CAO  H17  single    0.970  0.020  1.090
 P0Q  NAJ  H18  single    0.890  0.020  1.040

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
 P0Q  H3   CAA  H2   107.80  3.000
 P0Q  H3   CAA  H1   107.48  3.000
 P0Q  H2   CAA  H1   108.51  3.000
 P0Q  H3   CAA  CAN  110.22  3.000
 P0Q  H2   CAA  CAN  111.20  3.000
 P0Q  H1   CAA  CAN  111.48  3.000
 P0Q  H6   CAB  H5   107.86  3.000
 P0Q  H6   CAB  H4   107.57  3.000
 P0Q  H5   CAB  H4   107.35  3.000
 P0Q  H6   CAB  CAP  110.32  3.000
 P0Q  H5   CAB  CAP  112.65  3.000
 P0Q  H4   CAB  CAP  110.89  3.000
 P0Q  H9   CAC  H8   107.95  3.000
 P0Q  H9   CAC  H7   108.29  3.000
 P0Q  H8   CAC  H7   107.48  3.000
 P0Q  H9   CAC  CAP  110.92  3.000
 P0Q  H8   CAC  CAP  110.78  3.000
 P0Q  H7   CAC  CAP  111.28  3.000
 P0Q  H10  CAE  CAG  120.03  3.000
 P0Q  H10  CAE  CAF  119.49  3.000
 P0Q  CAG  CAE  CAF  120.47  3.000
 P0Q  H11  CAF  CAL  120.71  3.000
 P0Q  H11  CAF  CAE  120.77  3.000
 P0Q  CAL  CAF  CAE  118.52  3.000
 P0Q  H12  CAG  CAM  119.79  3.000
 P0Q  H12  CAG  CAE  119.64  3.000
 P0Q  CAM  CAG  CAE  120.58  3.000
 P0Q  H13  CAH  CAM  120.62  3.000
 P0Q  H13  CAH  CAL  119.97  3.000
 P0Q  CAM  CAH  CAL  119.41  3.000
 P0Q  H15  CAI  H14  107.94  3.000
 P0Q  H15  CAI  OAK  110.15  3.000
 P0Q  H14  CAI  OAK  106.82  3.000
 P0Q  H15  CAI  CAP  109.19  3.000
 P0Q  H14  CAI  CAP  110.64  3.000
 P0Q  OAK  CAI  CAP  112.02  3.000
 P0Q  CL1  CAL  CAH  119.12  3.000
 P0Q  CL1  CAL  CAF  119.15  3.000
 P0Q  CAH  CAL  CAF  121.73  3.000
 P0Q  CAO  CAM  CAH  120.04  3.000
 P0Q  CAH  CAM  CAG  119.29  3.000
 P0Q  CAO  CAM  CAG  120.66  3.000
 P0Q  H16  CAN  NAJ  112.54  3.000
 P0Q  H16  CAN  CAO  107.72  3.000
 P0Q  NAJ  CAN  CAO  107.70  3.000
 P0Q  H16  CAN  CAA  107.97  3.000
 P0Q  CAO  CAN  CAA  111.69  3.000
 P0Q  NAJ  CAN  CAA  109.27  3.000
 P0Q  H17  CAO  OAK  109.83  3.000
 P0Q  H17  CAO  CAN  107.39  3.000
 P0Q  OAK  CAO  CAN  110.73  3.000
 P0Q  H17  CAO  CAM  109.06  3.000
 P0Q  OAK  CAO  CAM  107.80  3.000
 P0Q  CAN  CAO  CAM  112.01  3.000
 P0Q  NAJ  CAP  CAI  106.13  3.000
 P0Q  CAI  CAP  CAC  108.78  3.000
 P0Q  NAJ  CAP  CAC  107.98  3.000
 P0Q  CAI  CAP  CAB  110.73  3.000
 P0Q  CAC  CAP  CAB  109.63  3.000
 P0Q  NAJ  CAP  CAB  113.42  3.000
 P0Q  H18  NAJ  CAP  109.64  3.000
 P0Q  H18  NAJ  CAN  109.23  3.000
 P0Q  CAP  NAJ  CAN  114.87  3.000
 P0Q  CAO  OAK  CAI  112.36  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
 P0Q  CONST_01  CAH  CAM  CAG  CAE    0.00   0.0  0
 P0Q  CONST_02  CAH  CAL  CAF  CAE    0.00   0.0  0
 P0Q  CONST_03  CAM  CAG  CAE  CAF    0.00   0.0  0
 P0Q  CONST_04  CAM  CAH  CAL  CAF    0.00   0.0  0
 P0Q  CONST_05  CAL  CAH  CAM  CAG    0.00   0.0  0
 P0Q  CONST_06  CAL  CAF  CAE  CAG    0.00   0.0  0
 P0Q  CONST_07  CAO  CAM  CAG  CAE  180.00   0.0  0
 P0Q  CONST_08  CAO  CAM  CAH  CAL  180.00   0.0  0
 P0Q  CONST_09  CL1  CAL  CAF  CAE  180.00   0.0  0
 P0Q  CONST_10  CL1  CAL  CAH  CAM  180.00   0.0  0
 P0Q  CONST_11  H12  CAG  CAE  CAF  180.00   0.0  0
 P0Q  CONST_12  H13  CAH  CAL  CAF  180.00   0.0  0
 P0Q  CONST_13  H11  CAF  CAE  CAG  180.00   0.0  0
 P0Q  CONST_14  H10  CAE  CAF  CAL  180.00   0.0  0
 P0Q  Var_01    CAN  NAJ  CAP  CAI  -56.69  30.0  1
 P0Q  Var_02    CAP  CAI  OAK  CAO  -59.91  30.0  1
 P0Q  Var_03    OAK  CAI  CAP  NAJ   55.91  30.0  1
 P0Q  Var_04    H4   CAB  CAP  CAI  -65.37  30.0  3
 P0Q  Var_05    H7   CAC  CAP  CAI   60.93  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
 P0Q  chir_01  CAN  CAA  NAJ  CAO  negativ
 P0Q  chir_02  CAO  OAK  CAN  CAM  negativ

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
 P0Q  plan-1  CAE  0.020
 P0Q  plan-1  CAF  0.020
 P0Q  plan-1  CAG  0.020
 P0Q  plan-1  CAH  0.020
 P0Q  plan-1  CAL  0.020
 P0Q  plan-1  CAM  0.020
 P0Q  plan-1  CAO  0.020
 P0Q  plan-1  H10  0.020
 P0Q  plan-1  H11  0.020
 P0Q  plan-1  H12  0.020
 P0Q  plan-1  H13  0.020
 P0Q  plan-1  CL1  0.020

