# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 19:04:29 2021
#   Inital geometry file: a 96 line input string
#   Ligand name: (2,4-dichlorophenyl)[(2S)-2-phenylmorpholin-4-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(c(Cl)c1)C(=O)N2CCO[C@H](C2)c3ccccc3
#
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
 TU7  TU7  (2,4-dichlorophenyl)[(2S)-2-phenylmorpholin-4-yl]methanone  ligand  37  22  .  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_TU7
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
 TU7  C11   C   C     0   0.507  -35.2560  -53.0840  -23.8198
 TU7  C14   C   CH2   0  -0.313  -36.5699  -55.1321  -23.7386
 TU7  C15   C   CH1   0  -0.004  -36.4152  -56.2616  -24.7588
 TU7  C01   C   CR16  0  -0.157  -31.8458  -51.6527  -24.6956
 TU7  C02   C   CR6   0  -0.050  -31.4977  -51.0805  -23.4825
 TU7  C03   C   CR16  0  -0.192  -32.3261  -51.1725  -22.3750
 TU7  C04   C   CR16  0  -0.274  -33.5280  -51.8511  -22.4916
 TU7  C05   C   CR6   0  -0.023  -33.9043  -52.4422  -23.6914
 TU7  C06   C   CR6   0  -0.062  -33.0534  -52.3258  -24.7818
 TU7  C19   C   CH2   0  -0.181  -34.1162  -56.3895  -24.3259
 TU7  C20   C   CH2   0  -0.329  -34.1919  -55.2701  -23.3027
 TU7  C26   C   CR6   0   0.087  -37.6740  -57.0806  -24.8176
 TU7  C28   C   CR16  0  -0.301  -37.9370  -58.0609  -23.8633
 TU7  C29   C   CR16  0  -0.240  -39.1300  -58.7695  -23.8971
 TU7  C30   C   CR16  0  -0.265  -40.0748  -58.5046  -24.8809
 TU7  C31   C   CR16  0  -0.240  -39.8195  -57.5274  -25.8332
 TU7  C32   C   CR16  0  -0.305  -38.6237  -56.8224  -25.8014
 TU7  N13   N   NT    0  -0.446  -35.3183  -54.4087  -23.6147
 TU7  O18   O   O2    0  -0.487  -35.3338  -57.0976  -24.4111
 TU7  O25   O   O     0  -0.469  -36.2219  -52.3830  -24.0789
 TU7  CL12  CL  CL    0  -0.095  -33.4994  -53.0530  -26.2867
 TU7  H1    H   HCH2  0   0.282  -37.3615  -54.4539  -24.0470
 TU7  H2    H   HCH2  0   0.261  -36.8417  -55.5481  -22.7623
 TU7  H3    H   HCH1  0   0.237  -36.2327  -55.8036  -25.7435
 TU7  H4    H   HCR6  0   0.307  -31.1946  -51.5759  -25.5550
 TU7  H5    H   HCR6  0   0.292  -32.0428  -50.7213  -21.4344
 TU7  H6    H   HCR6  0   0.286  -34.1779  -51.9269  -21.6296
 TU7  H7    H   HCH2  0   0.254  -33.3450  -57.1043  -24.0382
 TU7  H8    H   HCH2  0   0.207  -33.8466  -55.9710  -25.3043
 TU7  H9    H   HCH2  0   0.263  -34.3262  -55.6836  -22.2984
 TU7  H10   H   HCH2  0   0.280  -33.2594  -54.7093  -23.3018
 TU7  H11   H   HCR6  0   0.253  -37.2103  -58.2753  -23.0901
 TU7  H12   H   HCR6  0   0.257  -39.3222  -59.5298  -23.1511
 TU7  H13   H   HCR6  0   0.257  -41.0045  -59.0582  -24.9049
 TU7  H14   H   HCR6  0   0.257  -40.5490  -57.3158  -26.6041
 TU7  H15   H   HCR6  0   0.253  -38.4276  -56.0646  -26.5511
 TU7  CL08  CL  CL    0  -0.106  -29.9954  -50.2365  -23.3552

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
 TU7  CL12  C06   single    1.730  0.020  1.730
 TU7  C32   C31   aromatic  1.389  0.020  1.389
 TU7  C32   C26   aromatic  1.392  0.020  1.392
 TU7  C31   C30   aromatic  1.388  0.020  1.388
 TU7  C15   C26   single    1.503  0.020  1.503
 TU7  C15   O18   single    1.410  0.020  1.410
 TU7  C15   C14   single    1.530  0.020  1.530
 TU7  C26   C28   aromatic  1.393  0.020  1.393
 TU7  C30   C29   aromatic  1.389  0.020  1.389
 TU7  C06   C01   aromatic  1.385  0.020  1.385
 TU7  C06   C05   aromatic  1.388  0.020  1.388
 TU7  C01   C02   aromatic  1.386  0.020  1.386
 TU7  C19   O18   single    1.411  0.020  1.411
 TU7  C19   C20   single    1.518  0.020  1.518
 TU7  C14   N13   single    1.451  0.020  1.451
 TU7  N13   C20   single    1.452  0.020  1.452
 TU7  N13   C11   single    1.342  0.020  1.342
 TU7  O25   C11   double    1.221  0.020  1.221
 TU7  C11   C05   single    1.502  0.020  1.502
 TU7  C28   C29   aromatic  1.388  0.020  1.388
 TU7  C05   C04   aromatic  1.389  0.020  1.389
 TU7  C02   CL08  single    1.728  0.020  1.728
 TU7  C02   C03   aromatic  1.386  0.020  1.386
 TU7  C04   C03   aromatic  1.385  0.020  1.385
 TU7  C14   H1    single    0.970  0.020  1.090
 TU7  C14   H2    single    0.970  0.020  1.090
 TU7  C15   H3    single    0.970  0.020  1.090
 TU7  C01   H4    single    0.930  0.020  1.080
 TU7  C03   H5    single    0.930  0.020  1.080
 TU7  C04   H6    single    0.930  0.020  1.080
 TU7  C19   H7    single    0.970  0.020  1.090
 TU7  C19   H8    single    0.970  0.020  1.090
 TU7  C20   H9    single    0.970  0.020  1.090
 TU7  C20   H10   single    0.970  0.020  1.090
 TU7  C28   H11   single    0.930  0.020  1.080
 TU7  C29   H12   single    0.930  0.020  1.080
 TU7  C30   H13   single    0.930  0.020  1.080
 TU7  C31   H14   single    0.930  0.020  1.080
 TU7  C32   H15   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
 TU7  O25   C11  N13  124.22  3.000
 TU7  O25   C11  C05  118.99  3.000
 TU7  N13   C11  C05  116.78  3.000
 TU7  H2    C14  H1   108.00  3.000
 TU7  H2    C14  N13  109.10  3.000
 TU7  H1    C14  N13  109.96  3.000
 TU7  H2    C14  C15  109.82  3.000
 TU7  H1    C14  C15  110.19  3.000
 TU7  N13   C14  C15  109.74  3.000
 TU7  H3    C15  O18  109.87  3.000
 TU7  H3    C15  C26  109.30  3.000
 TU7  O18   C15  C26  109.20  3.000
 TU7  H3    C15  C14  107.82  3.000
 TU7  O18   C15  C14  110.53  3.000
 TU7  C26   C15  C14  110.10  3.000
 TU7  H4    C01  C06  120.68  3.000
 TU7  H4    C01  C02  121.02  3.000
 TU7  C06   C01  C02  118.31  3.000
 TU7  CL08  C02  C03  119.55  3.000
 TU7  C03   C02  C01  121.46  3.000
 TU7  CL08  C02  C01  118.99  3.000
 TU7  H5    C03  C04  120.34  3.000
 TU7  H5    C03  C02  120.72  3.000
 TU7  C04   C03  C02  118.93  3.000
 TU7  H6    C04  C05  119.69  3.000
 TU7  H6    C04  C03  119.23  3.000
 TU7  C05   C04  C03  121.07  3.000
 TU7  C06   C05  C04  118.47  3.000
 TU7  C04   C05  C11  119.96  3.000
 TU7  C06   C05  C11  121.36  3.000
 TU7  CL12  C06  C05  119.35  3.000
 TU7  C05   C06  C01  121.75  3.000
 TU7  CL12  C06  C01  118.89  3.000
 TU7  H8    C19  H7   108.14  3.000
 TU7  H8    C19  O18  110.45  3.000
 TU7  H7    C19  O18  107.30  3.000
 TU7  H8    C19  C20  109.37  3.000
 TU7  H7    C19  C20  109.92  3.000
 TU7  O18   C19  C20  111.57  3.000
 TU7  H10   C20  H9   107.40  3.000
 TU7  H10   C20  N13  111.05  3.000
 TU7  H9    C20  N13  109.04  3.000
 TU7  H10   C20  C19  109.75  3.000
 TU7  H9    C20  C19  110.24  3.000
 TU7  N13   C20  C19  109.34  3.000
 TU7  C32   C26  C28  119.07  3.000
 TU7  C28   C26  C15  120.98  3.000
 TU7  C32   C26  C15  119.88  3.000
 TU7  H11   C28  C29  119.55  3.000
 TU7  H11   C28  C26  120.12  3.000
 TU7  C29   C28  C26  120.32  3.000
 TU7  H12   C29  C30  120.08  3.000
 TU7  H12   C29  C28  119.63  3.000
 TU7  C30   C29  C28  120.29  3.000
 TU7  H13   C30  C31  120.19  3.000
 TU7  H13   C30  C29  120.15  3.000
 TU7  C31   C30  C29  119.66  3.000
 TU7  H14   C31  C32  119.83  3.000
 TU7  H14   C31  C30  120.16  3.000
 TU7  C32   C31  C30  120.01  3.000
 TU7  H15   C32  C31  119.67  3.000
 TU7  H15   C32  C26  119.69  3.000
 TU7  C31   C32  C26  120.65  3.000
 TU7  C20   N13  C14  113.06  3.000
 TU7  C20   N13  C11  125.63  3.000
 TU7  C14   N13  C11  121.28  3.000
 TU7  C19   O18  C15  112.28  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
 TU7  CONST_01  C04   C05  C06  C01    0.00   0.0  0
 TU7  CONST_02  C04   C03  C02  C01    0.00   0.0  0
 TU7  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 TU7  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 TU7  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 TU7  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 TU7  CONST_07  C30   C31  C32  C26    0.00   0.0  0
 TU7  CONST_08  C30   C29  C28  C26    0.00   0.0  0
 TU7  CONST_09  C31   C32  C26  C28    0.00   0.0  0
 TU7  CONST_10  C31   C30  C29  C28    0.00   0.0  0
 TU7  CONST_11  C32   C31  C30  C29    0.00   0.0  0
 TU7  CONST_12  C32   C26  C28  C29    0.00   0.0  0
 TU7  CONST_13  C31   C32  C26  C15  180.00   0.0  0
 TU7  CONST_14  C29   C28  C26  C15  180.00   0.0  0
 TU7  CONST_15  C01   C06  C05  C11  180.00   0.0  0
 TU7  CONST_16  C03   C04  C05  C11  180.00   0.0  0
 TU7  CONST_17  CL12  C06  C01  C02  180.00   0.0  0
 TU7  CONST_18  CL12  C06  C05  C04  180.00   0.0  0
 TU7  CONST_19  CL08  C02  C03  C04  180.00   0.0  0
 TU7  CONST_20  CL08  C02  C01  C06  180.00   0.0  0
 TU7  CONST_21  C05   C11  N13  C14  180.00   0.0  0
 TU7  CONST_22  C20   N13  C11  C05    0.00   0.0  0
 TU7  CONST_23  H15   C32  C26  C15    0.00   0.0  0
 TU7  CONST_24  H11   C28  C26  C15    0.00   0.0  0
 TU7  CONST_25  H5    C03  C02  C01  180.00   0.0  0
 TU7  CONST_26  H6    C04  C03  C02  180.00   0.0  0
 TU7  CONST_27  H4    C01  C02  C03  180.00   0.0  0
 TU7  CONST_28  H14   C31  C32  C26  180.00   0.0  0
 TU7  CONST_29  H12   C29  C28  C26  180.00   0.0  0
 TU7  CONST_30  H13   C30  C29  C28  180.00   0.0  0
 TU7  CONST_31  O25   C11  N13  C14    0.00   0.0  0
 TU7  CONST_32  O25   C11  N13  C20  180.00   0.0  0
 TU7  Var_01    C19   C20  N13  C14   53.87  30.0  1
 TU7  Var_02    C20   C19  O18  C15   58.60  30.0  1
 TU7  Var_03    C20   N13  C14  C15  -54.29  30.0  1
 TU7  Var_04    O18   C19  C20  N13  -54.75  30.0  1
 TU7  Var_05    N13   C11  C05  C04  -95.61  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
 TU7  chir_01  C15  C26  O18  C14  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
 TU7  plan-1  C11   0.020
 TU7  plan-1  C01   0.020
 TU7  plan-1  C02   0.020
 TU7  plan-1  C03   0.020
 TU7  plan-1  C04   0.020
 TU7  plan-1  C05   0.020
 TU7  plan-1  C06   0.020
 TU7  plan-1  CL12  0.020
 TU7  plan-1  H4    0.020
 TU7  plan-1  H5    0.020
 TU7  plan-1  H6    0.020
 TU7  plan-1  CL08  0.020
 TU7  plan-2  C15   0.020
 TU7  plan-2  C26   0.020
 TU7  plan-2  C28   0.020
 TU7  plan-2  C29   0.020
 TU7  plan-2  C30   0.020
 TU7  plan-2  C31   0.020
 TU7  plan-2  C32   0.020
 TU7  plan-2  H11   0.020
 TU7  plan-2  H12   0.020
 TU7  plan-2  H13   0.020
 TU7  plan-2  H14   0.020
 TU7  plan-2  H15   0.020
 TU7  plan-3  C11   0.020
 TU7  plan-3  C14   0.020
 TU7  plan-3  C05   0.020
 TU7  plan-3  C20   0.020
 TU7  plan-3  N13   0.020
 TU7  plan-3  O25   0.020

