# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 01:22:20 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: 3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
#
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
 FYH  FYH  3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide  ligand  46  27  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FYH
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
 FYH  C2   C  CT    0   1.081   6.5864  -0.9757   0.7439
 FYH  C41  C  CH2   0  -0.188  -6.3863  -2.7865   0.4151
 FYH  C44  C  CH2   0  -0.303  -6.4263  -1.6735  -0.6139
 FYH  C11  C  CR6   0   0.378   1.8815   0.8640   0.1581
 FYH  C12  C  CR16  0  -0.299   2.5467  -0.1623  -0.5069
 FYH  C14  C  CR16  0  -0.330   3.8578  -0.4875  -0.1812
 FYH  C18  C  C     0   0.528  -0.3988   0.5732  -0.7671
 FYH  C20  C  CR6   0  -0.026  -1.6844   1.3100  -0.9526
 FYH  C21  C  CR16  0  -0.302  -2.8556   0.5632  -1.0308
 FYH  C23  C  CR6   0   0.100  -4.0871   1.1807  -1.2158
 FYH  C24  C  CR16  0  -0.306  -4.1294   2.5651  -1.3406
 FYH  C26  C  CR16  0  -0.226  -2.9640   3.3178  -1.2876
 FYH  C28  C  CR16  0  -0.311  -1.7414   2.6970  -1.0898
 FYH  C30  C  CH2   0  -0.319  -5.3462   0.3574  -1.3125
 FYH  F1   F  F     0  -0.273   7.7494  -0.9100   1.3722
 FYH  F3   F  F     0  -0.304   6.8170  -0.8560  -0.5654
 FYH  F4   F  F     0  -0.303   6.0726  -2.1903   0.9462
 FYH  O5   O  O2    0  -0.506   5.8175   0.0023   1.2277
 FYH  C6   C  CR6   0   0.334   4.5143   0.2164   0.8143
 FYH  C7   C  CR16  0  -0.312   3.8660   1.2439   1.4833
 FYH  C9   C  CR16  0  -0.337   2.5627   1.5613   1.1574
 FYH  O19  O  O     0  -0.460  -0.2622  -0.5744  -1.1536
 FYH  N33  N  NT    0  -0.422  -5.3853  -0.7029  -0.3305
 FYH  C34  C  CH2   0  -0.300  -5.5376  -0.1918   1.0199
 FYH  C37  C  CH2   0  -0.186  -5.5217  -1.3372   2.0120
 FYH  O40  O  O2    0  -0.486  -6.5263  -2.2860   1.7267
 FYH  H2   H  HCH2  0   0.200  -5.4413  -3.3396   0.3161
 FYH  H3   H  HCH2  0   0.243  -6.2639  -2.1003  -1.6069
 FYH  H4   H  HCH2  0   0.198  -7.4287  -1.2118  -0.6185
 FYH  H5   H  HCR6  0   0.288   2.0670  -0.7217  -1.2930
 FYH  H6   H  HCR6  0   0.290   4.3203  -1.2889  -0.7386
 FYH  H7   H  HCR6  0   0.251  -2.8165  -0.5135  -0.9262
 FYH  H8   H  HCR6  0   0.258  -5.0820   3.0619  -1.4831
 FYH  H9   H  HCR6  0   0.264  -3.0089   4.3929  -1.3987
 FYH  H10  H  HCR6  0   0.264  -0.8434   3.3019  -1.0697
 FYH  H11  H  HCH2  0   0.218  -6.2223   1.0234  -1.2416
 FYH  H12  H  HCH2  0   0.258  -5.3898  -0.1007  -2.3059
 FYH  H13  H  HCR6  0   0.285   4.3790   1.7950   2.2606
 FYH  H14  H  HCR6  0   0.282   2.0696   2.3646   1.6911
 FYH  H17  H  HCH2  0   0.245  -4.7146   0.4883   1.2520
 FYH  H18  H  HCH2  0   0.200  -6.4729   0.3852   1.1262
 FYH  H19  H  HCH2  0   0.200  -4.5305  -1.8129   1.9985
 FYH  H20  H  HCH2  0   0.236  -5.7019  -0.9632   3.0209
 FYH  N16  N  NH1   0  -0.760   0.5771   1.2743  -0.1344
 FYH  H1   H  HCH2  0   0.237  -7.2046  -3.4873   0.2437
 FYH  H15  H  HNH1  0   0.422   0.3085   2.1518   0.2837

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
 FYH  F4   C2   single    1.334  0.020  1.334
 FYH  O5   C2   single    1.335  0.020  1.335
 FYH  O5   C6   single    1.384  0.020  1.384
 FYH  C2   F3   single    1.335  0.020  1.335
 FYH  C2   F1   single    1.323  0.020  1.323
 FYH  C6   C7   aromatic  1.387  0.020  1.387
 FYH  C6   C14  aromatic  1.385  0.020  1.385
 FYH  C7   C9   aromatic  1.380  0.020  1.380
 FYH  C14  C12  aromatic  1.390  0.020  1.390
 FYH  C9   C11  aromatic  1.396  0.020  1.396
 FYH  C12  C11  aromatic  1.392  0.020  1.392
 FYH  C11  N16  single    1.398  0.020  1.398
 FYH  O19  C18  double    1.219  0.020  1.219
 FYH  N16  C18  single    1.358  0.020  1.358
 FYH  C18  C20  single    1.493  0.020  1.493
 FYH  C21  C20  aromatic  1.391  0.020  1.391
 FYH  C21  C23  aromatic  1.390  0.020  1.390
 FYH  C20  C28  aromatic  1.395  0.020  1.395
 FYH  C30  C23  single    1.507  0.020  1.507
 FYH  C30  N33  single    1.446  0.020  1.446
 FYH  C23  C24  aromatic  1.391  0.020  1.391
 FYH  C28  C26  aromatic  1.385  0.020  1.385
 FYH  N33  C44  single    1.451  0.020  1.451
 FYH  N33  C34  single    1.452  0.020  1.452
 FYH  C24  C26  aromatic  1.388  0.020  1.388
 FYH  C44  C41  single    1.516  0.020  1.516
 FYH  C34  C37  single    1.515  0.020  1.515
 FYH  C41  O40  single    1.411  0.020  1.411
 FYH  C37  O40  single    1.411  0.020  1.411
 FYH  C41  H1   single    0.970  0.020  1.090
 FYH  C41  H2   single    0.970  0.020  1.090
 FYH  C44  H3   single    0.970  0.020  1.090
 FYH  C44  H4   single    0.970  0.020  1.090
 FYH  C12  H5   single    0.930  0.020  1.080
 FYH  C14  H6   single    0.930  0.020  1.080
 FYH  C21  H7   single    0.930  0.020  1.080
 FYH  C24  H8   single    0.930  0.020  1.080
 FYH  C26  H9   single    0.930  0.020  1.080
 FYH  C28  H10  single    0.930  0.020  1.080
 FYH  C30  H11  single    0.970  0.020  1.090
 FYH  C30  H12  single    0.970  0.020  1.090
 FYH  C7   H13  single    0.930  0.020  1.080
 FYH  C9   H14  single    0.930  0.020  1.080
 FYH  N16  H15  single    0.860  0.020  1.020
 FYH  C34  H17  single    0.970  0.020  1.090
 FYH  C34  H18  single    0.970  0.020  1.090
 FYH  C37  H19  single    0.970  0.020  1.090
 FYH  C37  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
 FYH  O5   C2   F4   112.97  3.000
 FYH  O5   C2   F3   112.91  3.000
 FYH  F4   C2   F3   107.27  3.000
 FYH  F3   C2   F1   108.02  3.000
 FYH  O5   C2   F1   107.32  3.000
 FYH  F4   C2   F1   108.15  3.000
 FYH  H2   C41  H1   107.90  3.000
 FYH  H2   C41  O40  110.34  3.000
 FYH  H1   C41  O40  107.43  3.000
 FYH  H2   C41  C44  109.32  3.000
 FYH  H1   C41  C44  110.19  3.000
 FYH  O40  C41  C44  111.58  3.000
 FYH  H4   C44  H3   107.13  3.000
 FYH  H4   C44  N33  111.87  3.000
 FYH  H3   C44  N33  109.39  3.000
 FYH  H4   C44  C41  109.50  3.000
 FYH  H3   C44  C41  109.03  3.000
 FYH  N33  C44  C41  109.85  3.000
 FYH  N16  C11  C9   117.28  3.000
 FYH  N16  C11  C12  124.20  3.000
 FYH  C9   C11  C12  118.49  3.000
 FYH  H5   C12  C14  118.00  3.000
 FYH  H5   C12  C11  121.24  3.000
 FYH  C14  C12  C11  120.76  3.000
 FYH  H6   C14  C6   123.03  3.000
 FYH  H6   C14  C12  117.17  3.000
 FYH  C6   C14  C12  119.79  3.000
 FYH  O19  C18  N16  123.60  3.000
 FYH  N16  C18  C20  114.95  3.000
 FYH  O19  C18  C20  121.45  3.000
 FYH  C28  C20  C21  119.59  3.000
 FYH  C28  C20  C18  122.55  3.000
 FYH  C21  C20  C18  117.83  3.000
 FYH  H7   C21  C23  119.13  3.000
 FYH  H7   C21  C20  119.87  3.000
 FYH  C23  C21  C20  120.98  3.000
 FYH  C30  C23  C24  120.83  3.000
 FYH  C24  C23  C21  118.76  3.000
 FYH  C30  C23  C21  120.39  3.000
 FYH  H8   C24  C26  119.63  3.000
 FYH  H8   C24  C23  119.66  3.000
 FYH  C26  C24  C23  120.71  3.000
 FYH  H9   C26  C28  119.78  3.000
 FYH  H9   C26  C24  120.00  3.000
 FYH  C28  C26  C24  120.22  3.000
 FYH  H10  C28  C26  118.95  3.000
 FYH  H10  C28  C20  121.31  3.000
 FYH  C26  C28  C20  119.72  3.000
 FYH  H12  C30  H11  106.23  3.000
 FYH  H12  C30  N33  107.96  3.000
 FYH  H11  C30  N33  112.19  3.000
 FYH  H12  C30  C23  108.66  3.000
 FYH  H11  C30  C23  109.25  3.000
 FYH  N33  C30  C23  112.31  3.000
 FYH  C6   O5   C2   123.20  3.000
 FYH  C7   C6   O5   114.24  3.000
 FYH  C7   C6   C14  120.12  3.000
 FYH  O5   C6   C14  125.63  3.000
 FYH  H13  C7   C9   120.00  3.000
 FYH  H13  C7   C6   120.15  3.000
 FYH  C9   C7   C6   119.85  3.000
 FYH  H14  C9   C7   118.94  3.000
 FYH  H14  C9   C11  120.07  3.000
 FYH  C7   C9   C11  120.99  3.000
 FYH  C34  N33  C30  112.11  3.000
 FYH  C34  N33  C44  109.99  3.000
 FYH  C30  N33  C44  112.17  3.000
 FYH  H18  C34  H17  107.00  3.000
 FYH  H18  C34  C37  109.93  3.000
 FYH  H17  C34  C37  108.88  3.000
 FYH  H18  C34  N33  111.24  3.000
 FYH  H17  C34  N33  109.73  3.000
 FYH  C37  C34  N33  109.99  3.000
 FYH  H20  C37  H19  107.98  3.000
 FYH  H20  C37  O40  107.45  3.000
 FYH  H19  C37  O40  110.39  3.000
 FYH  H20  C37  C34  110.16  3.000
 FYH  H19  C37  C34  109.17  3.000
 FYH  O40  C37  C34  111.62  3.000
 FYH  C37  O40  C41  110.85  3.000
 FYH  H15  N16  C18  116.81  3.000
 FYH  H15  N16  C11  114.65  3.000
 FYH  C18  N16  C11  128.05  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
 FYH  CONST_01  C6   C7   C9   C11     0.00   0.0  0
 FYH  CONST_02  C6   C14  C12  C11     0.00   0.0  0
 FYH  CONST_03  C7   C6   C14  C12     0.00   0.0  0
 FYH  CONST_04  C7   C9   C11  C12     0.00   0.0  0
 FYH  CONST_05  C9   C7   C6   C14     0.00   0.0  0
 FYH  CONST_06  C9   C11  C12  C14     0.00   0.0  0
 FYH  CONST_07  C24  C23  C21  C20     0.00   0.0  0
 FYH  CONST_08  C24  C26  C28  C20     0.00   0.0  0
 FYH  CONST_09  C26  C28  C20  C21     0.00   0.0  0
 FYH  CONST_10  C26  C24  C23  C21     0.00   0.0  0
 FYH  CONST_11  C28  C20  C21  C23     0.00   0.0  0
 FYH  CONST_12  C28  C26  C24  C23     0.00   0.0  0
 FYH  CONST_13  O5   C6   C14  C12   180.00   0.0  0
 FYH  CONST_14  N16  C11  C12  C14   180.00   0.0  0
 FYH  CONST_15  C23  C21  C20  C18   180.00   0.0  0
 FYH  CONST_16  C26  C28  C20  C18   180.00   0.0  0
 FYH  CONST_17  C30  C23  C21  C20   180.00   0.0  0
 FYH  CONST_18  C30  C23  C24  C26   180.00   0.0  0
 FYH  CONST_19  C9   C7   C6   O5    180.00   0.0  0
 FYH  CONST_20  N16  C11  C9   C7    180.00   0.0  0
 FYH  CONST_21  H13  C7   C9   C11   180.00   0.0  0
 FYH  CONST_22  H6   C14  C12  C11   180.00   0.0  0
 FYH  CONST_23  H14  C9   C11  C12   180.00   0.0  0
 FYH  CONST_24  H9   C26  C28  C20   180.00   0.0  0
 FYH  CONST_25  H10  C28  C20  C21   180.00   0.0  0
 FYH  CONST_26  H8   C24  C23  C21   180.00   0.0  0
 FYH  CONST_27  H7   C21  C23  C24   180.00   0.0  0
 FYH  CONST_28  H5   C12  C14  C6    180.00   0.0  0
 FYH  CONST_29  C20  C18  N16  C11   180.00   0.0  0
 FYH  CONST_32  H15  N16  C11  C12   180.00   0.0  0
 FYH  CONST_33  O19  C18  N16  C11     0.00   0.0  0
 FYH  Var_01    C34  N33  C44  C41   -56.64  30.0  1
 FYH  Var_02    C34  C37  O40  C41    57.21  30.0  1
 FYH  Var_03    C37  C34  N33  C44    56.53  30.0  1
 FYH  Var_04    O40  C41  C44  N33    57.30  30.0  1
 FYH  Var_05    O40  C37  C34  N33   -56.98  30.0  1
 FYH  Var_06    C23  C30  N33  C44  -166.67  30.0  2
 FYH  Var_07    N33  C30  C23  C21    42.93  30.0  2
 FYH  Var_08    C7   C6   O5   C2    177.14  30.0  2
 FYH  Var_09    O19  C18  C20  C21    26.95  30.0  2

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
 FYH  plan-1  C18  0.020
 FYH  plan-1  C20  0.020
 FYH  plan-1  C21  0.020
 FYH  plan-1  C23  0.020
 FYH  plan-1  C24  0.020
 FYH  plan-1  C26  0.020
 FYH  plan-1  C28  0.020
 FYH  plan-1  C30  0.020
 FYH  plan-1  H7   0.020
 FYH  plan-1  H8   0.020
 FYH  plan-1  H9   0.020
 FYH  plan-1  H10  0.020
 FYH  plan-2  C11  0.020
 FYH  plan-2  C12  0.020
 FYH  plan-2  C14  0.020
 FYH  plan-2  O5   0.020
 FYH  plan-2  C6   0.020
 FYH  plan-2  C7   0.020
 FYH  plan-2  C9   0.020
 FYH  plan-2  H5   0.020
 FYH  plan-2  H6   0.020
 FYH  plan-2  H13  0.020
 FYH  plan-2  H14  0.020
 FYH  plan-2  N16  0.020
 FYH  plan-3  C11  0.020
 FYH  plan-3  C18  0.020
 FYH  plan-3  C20  0.020
 FYH  plan-3  O19  0.020
 FYH  plan-3  N16  0.020
 FYH  plan-3  H15  0.020

