# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 16:42:40 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@@H]([C@@H](O[C@@H](Cc2ccccc2)C1=O)c3ccc(Cl)cc3)c4ccc(Cl)cc4
#
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
 1MO  1MO  (2S,5R,6S)-2-benzyl-5,6-bis(4-chlorophenyl)-4-methylmorpholin-3-one  ligand  50  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1MO
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
 1MO  C3   C   CR16  0  -0.305  -1.2925   2.2435   0.6198
 1MO  C2   C   CR16  0  -0.194  -2.3748   2.3695   1.4785
 1MO  C1   C   CR6   0  -0.054  -3.5651   1.7342   1.1639
 1MO  CL1  CL  CL    0  -0.130  -4.9217   1.8889   2.2327
 1MO  C4   C   CR16  0  -0.197  -3.6910   0.9839   0.0059
 1MO  C5   C   CR16  0  -0.286  -2.5995   0.8721  -0.8405
 1MO  C6   C   CR6   0   0.161  -1.3899   1.4918  -0.5451
 1MO  C7   C   CH1   0  -0.178  -0.2117   1.2973  -1.4706
 1MO  N1   N   NT    0  -0.453   0.6028   2.4935  -1.5891
 1MO  C8   C   CH3   0  -0.525   0.0367   3.5968  -2.3437
 1MO  C9   C   C     0   0.526   1.7617   2.6696  -0.9276
 1MO  O1   O   O     0  -0.496   2.4210   3.6964  -1.0070
 1MO  C10  C   CH1   0  -0.094   2.2709   1.5344  -0.0462
 1MO  C11  C   CH2   0  -0.565   3.6282   1.0262  -0.5625
 1MO  C12  C   CR6   0   0.150   4.1541  -0.0800   0.3057
 1MO  C13  C   CR16  0  -0.302   3.9311  -1.4144  -0.0223
 1MO  C14  C   CR16  0  -0.241   4.3858  -2.4359   0.8011
 1MO  C15  C   CR16  0  -0.272   5.0662  -2.1357   1.9737
 1MO  C16  C   CR16  0  -0.241   5.2931  -0.8077   2.3125
 1MO  C17  C   CR16  0  -0.306   4.8397   0.2095   1.4834
 1MO  O2   O   O2    0  -0.474   1.3510   0.4889   0.1351
 1MO  C18  C   CH1   0  -0.005   0.6910   0.1309  -1.0461
 1MO  C19  C   CR6   0   0.083  -0.0823  -1.1383  -0.8371
 1MO  C20  C   CR16  0  -0.282  -0.5539  -1.5156   0.4151
 1MO  C21  C   CR16  0  -0.196  -1.3123  -2.6665   0.5659
 1MO  C22  C   CR6   0  -0.051  -1.6048  -3.4376  -0.5477
 1MO  CL2  CL  CL    0  -0.130  -2.5576  -4.8747  -0.3630
 1MO  C23  C   CR16  0  -0.199  -1.1448  -3.0822  -1.8054
 1MO  C24  C   CR16  0  -0.305  -0.3805  -1.9330  -1.9379
 1MO  H1   H   HCR6  0   0.259  -0.3747   2.7547   0.8797
 1MO  H2   H   HCR6  0   0.280  -2.2884   2.9602   2.3803
 1MO  H3   H   HCR6  0   0.279  -4.6244   0.4949  -0.2374
 1MO  H4   H   HCR6  0   0.261  -2.6945   0.2820  -1.7440
 1MO  H5   H   HCH1  0   0.288  -0.5918   1.0617  -2.4695
 1MO  H6   H   HCH3  0   0.247  -0.5265   4.2772  -1.7028
 1MO  H7   H   HCH3  0   0.262   0.8186   4.1582  -2.8472
 1MO  H8   H   HCH3  0   0.251  -0.6388   3.1978  -3.0974
 1MO  H9   H   HCH1  0   0.296   2.4251   1.9699   0.9461
 1MO  H10  H   HCH2  0   0.270   3.5398   0.6855  -1.5974
 1MO  H11  H   HCH2  0   0.276   4.3217   1.8679  -0.5709
 1MO  H12  H   HCR6  0   0.238   3.4062  -1.6640  -0.9370
 1MO  H13  H   HCR6  0   0.254   4.2079  -3.4674   0.5252
 1MO  H14  H   HCR6  0   0.254   5.4208  -2.9308   2.6170
 1MO  H15  H   HCR6  0   0.254   5.8259  -0.5625   3.2224
 1MO  H16  H   HCR6  0   0.248   5.0241   1.2425   1.7558
 1MO  H17  H   HCH1  0   0.262   1.4068  -0.0326  -1.8648
 1MO  H18  H   HCR6  0   0.263  -0.3438  -0.9129   1.2879
 1MO  H19  H   HCR6  0   0.280  -1.6726  -2.9560   1.5437
 1MO  H20  H   HCR6  0   0.280  -1.3710  -3.6918  -2.6696
 1MO  H21  H   HCR6  0   0.265  -0.0160  -1.6551  -2.9200

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
 1MO  C15  C16  aromatic  1.389  0.020  1.389
 1MO  C15  C14  aromatic  1.389  0.020  1.389
 1MO  C16  C17  aromatic  1.388  0.020  1.388
 1MO  C14  C13  aromatic  1.389  0.020  1.389
 1MO  C17  C12  aromatic  1.393  0.020  1.393
 1MO  C13  C12  aromatic  1.392  0.020  1.392
 1MO  C12  C11  single    1.501  0.020  1.501
 1MO  C11  C10  single    1.539  0.020  1.539
 1MO  C10  C9   single    1.525  0.020  1.525
 1MO  C10  O2   single    1.404  0.020  1.404
 1MO  O1   C9   double    1.223  0.020  1.223
 1MO  C9   N1   single    1.346  0.020  1.346
 1MO  O2   C18  single    1.400  0.020  1.400
 1MO  C18  C19  single    1.501  0.020  1.501
 1MO  C18  C7   single    1.535  0.020  1.535
 1MO  N1   C7   single    1.452  0.020  1.452
 1MO  N1   C8   single    1.452  0.020  1.452
 1MO  C19  C24  aromatic  1.390  0.020  1.390
 1MO  C19  C20  aromatic  1.390  0.020  1.390
 1MO  C24  C23  aromatic  1.386  0.020  1.386
 1MO  C7   C6   single    1.511  0.020  1.511
 1MO  C20  C21  aromatic  1.386  0.020  1.386
 1MO  C23  C22  aromatic  1.386  0.020  1.386
 1MO  C21  C22  aromatic  1.386  0.020  1.386
 1MO  C22  CL2  single    1.734  0.020  1.734
 1MO  C5   C6   aromatic  1.391  0.020  1.391
 1MO  C5   C4   aromatic  1.386  0.020  1.386
 1MO  C6   C3   aromatic  1.390  0.020  1.390
 1MO  C4   C1   aromatic  1.386  0.020  1.386
 1MO  C3   C2   aromatic  1.387  0.020  1.387
 1MO  C1   C2   aromatic  1.385  0.020  1.385
 1MO  C1   CL1  single    1.734  0.020  1.734
 1MO  C3   H1   single    0.930  0.020  1.080
 1MO  C2   H2   single    0.930  0.020  1.080
 1MO  C4   H3   single    0.930  0.020  1.080
 1MO  C5   H4   single    0.930  0.020  1.080
 1MO  C7   H5   single    0.970  0.020  1.090
 1MO  C8   H6   single    0.970  0.020  1.090
 1MO  C8   H7   single    0.970  0.020  1.090
 1MO  C8   H8   single    0.970  0.020  1.090
 1MO  C10  H9   single    0.970  0.020  1.090
 1MO  C11  H10  single    0.970  0.020  1.090
 1MO  C11  H11  single    0.970  0.020  1.090
 1MO  C13  H12  single    0.930  0.020  1.080
 1MO  C14  H13  single    0.930  0.020  1.080
 1MO  C15  H14  single    0.930  0.020  1.080
 1MO  C16  H15  single    0.930  0.020  1.080
 1MO  C17  H16  single    0.930  0.020  1.080
 1MO  C18  H17  single    0.970  0.020  1.090
 1MO  C20  H18  single    0.930  0.020  1.080
 1MO  C21  H19  single    0.930  0.020  1.080
 1MO  C23  H20  single    0.930  0.020  1.080
 1MO  C24  H21  single    0.930  0.020  1.080

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
 1MO  H1   C3   C6   121.08  3.000
 1MO  H1   C3   C2   118.03  3.000
 1MO  C6   C3   C2   120.88  3.000
 1MO  H2   C2   C1   120.56  3.000
 1MO  H2   C2   C3   120.23  3.000
 1MO  C1   C2   C3   119.22  3.000
 1MO  C4   C1   CL1  119.50  3.000
 1MO  CL1  C1   C2   119.43  3.000
 1MO  C4   C1   C2   121.07  3.000
 1MO  H3   C4   C5   120.39  3.000
 1MO  H3   C4   C1   120.75  3.000
 1MO  C5   C4   C1   118.86  3.000
 1MO  H4   C5   C6   119.74  3.000
 1MO  H4   C5   C4   118.97  3.000
 1MO  C6   C5   C4   121.29  3.000
 1MO  C7   C6   C5   119.40  3.000
 1MO  C5   C6   C3   118.68  3.000
 1MO  C7   C6   C3   121.90  3.000
 1MO  H5   C7   C18  107.04  3.000
 1MO  H5   C7   N1   107.32  3.000
 1MO  C18  C7   N1   108.59  3.000
 1MO  H5   C7   C6   108.42  3.000
 1MO  N1   C7   C6   112.42  3.000
 1MO  C18  C7   C6   112.77  3.000
 1MO  C9   N1   C8   119.46  3.000
 1MO  C8   N1   C7   116.73  3.000
 1MO  C9   N1   C7   123.41  3.000
 1MO  H8   C8   H7   108.39  3.000
 1MO  H8   C8   H6   108.37  3.000
 1MO  H7   C8   H6   108.76  3.000
 1MO  H8   C8   N1   108.87  3.000
 1MO  H7   C8   N1   110.67  3.000
 1MO  H6   C8   N1   111.70  3.000
 1MO  C10  C9   O1   118.86  3.000
 1MO  O1   C9   N1   122.83  3.000
 1MO  C10  C9   N1   118.31  3.000
 1MO  H9   C10  O2   105.75  3.000
 1MO  H9   C10  C11  108.14  3.000
 1MO  O2   C10  C11  112.04  3.000
 1MO  H9   C10  C9   105.95  3.000
 1MO  O2   C10  C9   114.22  3.000
 1MO  C11  C10  C9   110.27  3.000
 1MO  H11  C11  H10  106.54  3.000
 1MO  H11  C11  C12  110.50  3.000
 1MO  H10  C11  C12  110.26  3.000
 1MO  H11  C11  C10  107.98  3.000
 1MO  H10  C11  C10  110.45  3.000
 1MO  C12  C11  C10  111.00  3.000
 1MO  C17  C12  C13  118.50  3.000
 1MO  C13  C12  C11  120.92  3.000
 1MO  C17  C12  C11  120.54  3.000
 1MO  H12  C13  C14  119.32  3.000
 1MO  H12  C13  C12  119.81  3.000
 1MO  C14  C13  C12  120.86  3.000
 1MO  H13  C14  C15  120.12  3.000
 1MO  H13  C14  C13  119.74  3.000
 1MO  C15  C14  C13  120.14  3.000
 1MO  H14  C15  C16  120.25  3.000
 1MO  H14  C15  C14  120.23  3.000
 1MO  C16  C15  C14  119.52  3.000
 1MO  H15  C16  C17  119.78  3.000
 1MO  H15  C16  C15  120.13  3.000
 1MO  C17  C16  C15  120.09  3.000
 1MO  H16  C17  C16  119.51  3.000
 1MO  H16  C17  C12  119.61  3.000
 1MO  C16  C17  C12  120.88  3.000
 1MO  C18  O2   C10  112.98  3.000
 1MO  H17  C18  C19  108.26  3.000
 1MO  H17  C18  O2   111.06  3.000
 1MO  C19  C18  O2   109.98  3.000
 1MO  H17  C18  C7   106.85  3.000
 1MO  C19  C18  C7   112.22  3.000
 1MO  O2   C18  C7   108.44  3.000
 1MO  C24  C19  C20  119.03  3.000
 1MO  C20  C19  C18  121.99  3.000
 1MO  C24  C19  C18  118.93  3.000
 1MO  H18  C20  C21  118.76  3.000
 1MO  H18  C20  C19  120.65  3.000
 1MO  C21  C20  C19  120.58  3.000
 1MO  H19  C21  C22  120.48  3.000
 1MO  H19  C21  C20  120.18  3.000
 1MO  C22  C21  C20  119.34  3.000
 1MO  C23  C22  CL2  119.45  3.000
 1MO  CL2  C22  C21  119.45  3.000
 1MO  C23  C22  C21  121.11  3.000
 1MO  H20  C23  C24  120.41  3.000
 1MO  H20  C23  C22  120.75  3.000
 1MO  C24  C23  C22  118.84  3.000
 1MO  H21  C24  C23  118.98  3.000
 1MO  H21  C24  C19  119.92  3.000
 1MO  C23  C24  C19  121.09  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
 1MO  CONST_01  C4   C5   C6   C3     0.00   0.0  0
 1MO  CONST_02  C4   C1   C2   C3     0.00   0.0  0
 1MO  CONST_03  C5   C6   C3   C2     0.00   0.0  0
 1MO  CONST_04  C5   C4   C1   C2     0.00   0.0  0
 1MO  CONST_05  C6   C5   C4   C1     0.00   0.0  0
 1MO  CONST_06  C6   C3   C2   C1     0.00   0.0  0
 1MO  CONST_07  C15  C16  C17  C12    0.00   0.0  0
 1MO  CONST_08  C15  C14  C13  C12    0.00   0.0  0
 1MO  CONST_09  C16  C15  C14  C13    0.00   0.0  0
 1MO  CONST_10  C16  C17  C12  C13    0.00   0.0  0
 1MO  CONST_11  C17  C16  C15  C14    0.00   0.0  0
 1MO  CONST_12  C17  C12  C13  C14    0.00   0.0  0
 1MO  CONST_13  C22  C23  C24  C19    0.00   0.0  0
 1MO  CONST_14  C22  C21  C20  C19    0.00   0.0  0
 1MO  CONST_15  C23  C24  C19  C20    0.00   0.0  0
 1MO  CONST_16  C23  C22  C21  C20    0.00   0.0  0
 1MO  CONST_17  C24  C19  C20  C21    0.00   0.0  0
 1MO  CONST_18  C24  C23  C22  C21    0.00   0.0  0
 1MO  CONST_19  C7   C6   C3   C2   180.00   0.0  0
 1MO  CONST_20  C7   C6   C5   C4   180.00   0.0  0
 1MO  CONST_21  C23  C24  C19  C18  180.00   0.0  0
 1MO  CONST_22  C21  C20  C19  C18  180.00   0.0  0
 1MO  CONST_23  C10  C9   N1   C7     0.00   0.0  0
 1MO  CONST_24  CL1  C1   C2   C3   180.00   0.0  0
 1MO  CONST_25  C5   C4   C1   CL1  180.00   0.0  0
 1MO  CONST_26  C16  C17  C12  C11  180.00   0.0  0
 1MO  CONST_27  C14  C13  C12  C11  180.00   0.0  0
 1MO  CONST_28  CL2  C22  C21  C20  180.00   0.0  0
 1MO  CONST_29  C24  C23  C22  CL2  180.00   0.0  0
 1MO  CONST_30  O1   C9   N1   C7   180.00   0.0  0
 1MO  CONST_31  C10  C9   N1   C8   180.00   0.0  0
 1MO  CONST_32  H4   C5   C6   C3   180.00   0.0  0
 1MO  CONST_33  H3   C4   C1   C2   180.00   0.0  0
 1MO  CONST_34  H1   C3   C2   C1   180.00   0.0  0
 1MO  CONST_35  H2   C2   C1   C4   180.00   0.0  0
 1MO  CONST_36  H15  C16  C17  C12  180.00   0.0  0
 1MO  CONST_37  H13  C14  C13  C12  180.00   0.0  0
 1MO  CONST_38  H14  C15  C14  C13  180.00   0.0  0
 1MO  CONST_39  H16  C17  C12  C13  180.00   0.0  0
 1MO  CONST_40  H12  C13  C14  C15  180.00   0.0  0
 1MO  CONST_41  H21  C24  C19  C18    0.00   0.0  0
 1MO  CONST_42  H18  C20  C19  C18    0.00   0.0  0
 1MO  CONST_43  H20  C23  C24  C19  180.00   0.0  0
 1MO  CONST_44  H19  C21  C20  C19  180.00   0.0  0
 1MO  CONST_45  O1   C9   N1   C8     0.00   0.0  0
 1MO  Var_01    C17  C12  C11  C10  -82.83  30.0  3
 1MO  Var_02    H6   C8   N1   C7    90.68  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
 1MO  chir_01  C7   C18  N1   C6   positiv
 1MO  chir_02  C10  O2   C11  C9   negativ
 1MO  chir_03  C18  O2   C7   C19  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
 1MO  plan-1  C3   0.020
 1MO  plan-1  C2   0.020
 1MO  plan-1  C1   0.020
 1MO  plan-1  CL1  0.020
 1MO  plan-1  C4   0.020
 1MO  plan-1  C5   0.020
 1MO  plan-1  C6   0.020
 1MO  plan-1  C7   0.020
 1MO  plan-1  H1   0.020
 1MO  plan-1  H2   0.020
 1MO  plan-1  H3   0.020
 1MO  plan-1  H4   0.020
 1MO  plan-2  C11  0.020
 1MO  plan-2  C12  0.020
 1MO  plan-2  C13  0.020
 1MO  plan-2  C14  0.020
 1MO  plan-2  C15  0.020
 1MO  plan-2  C16  0.020
 1MO  plan-2  C17  0.020
 1MO  plan-2  H12  0.020
 1MO  plan-2  H13  0.020
 1MO  plan-2  H14  0.020
 1MO  plan-2  H15  0.020
 1MO  plan-2  H16  0.020
 1MO  plan-3  C18  0.020
 1MO  plan-3  C19  0.020
 1MO  plan-3  C20  0.020
 1MO  plan-3  C21  0.020
 1MO  plan-3  C22  0.020
 1MO  plan-3  CL2  0.020
 1MO  plan-3  C23  0.020
 1MO  plan-3  C24  0.020
 1MO  plan-3  H18  0.020
 1MO  plan-3  H19  0.020
 1MO  plan-3  H20  0.020
 1MO  plan-3  H21  0.020
 1MO  plan-4  C7   0.020
 1MO  plan-4  N1   0.020
 1MO  plan-4  C8   0.020
 1MO  plan-4  C9   0.020
 1MO  plan-4  O1   0.020
 1MO  plan-4  C10  0.020

