# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 17:27:07 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCO[C@@H](C1)c2ccc(F)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
 T3J  T3J  1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one  ligand  30  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T3J
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
 T3J  C10   C  CR6   0   0.076   1.2177  -0.1535   0.3437
 T3J  C13   C  CR6   0   0.515   3.8988   0.3155  -0.1377
 T3J  C15   C  CR16  0  -0.396   3.2445  -0.6515  -0.8767
 T3J  C17   C  CH2   0  -0.308  -1.0612   0.4061  -0.4792
 T3J  C02   C  C     0   0.518  -3.3863   1.0875  -0.1457
 T3J  C03   C  CH3   0  -0.807  -4.8272   0.6627   0.0154
 T3J  C06   C  CH2   0  -0.330  -2.7501  -1.3139  -0.3698
 T3J  C07   C  CH2   0  -0.181  -1.9092  -2.0142   0.6826
 T3J  C09   C  CH1   0  -0.003  -0.2529  -0.3585   0.5715
 T3J  C11   C  CR16  0  -0.287   1.9099   0.8102   1.0687
 T3J  C12   C  CR16  0  -0.396   3.2556   1.0562   0.8337
 T3J  C16   C  CR16  0  -0.281   1.8984  -0.8789  -0.6312
 T3J  F14   F  F     0  -0.316   5.2029   0.5390  -0.3698
 T3J  N05   N  NT    0  -0.458  -2.4717   0.1086  -0.3369
 T3J  O01   O  O     0  -0.504  -3.0702   2.2698  -0.1068
 T3J  O08   O  O2    0  -0.488  -0.5352  -1.7397   0.5144
 T3J  H151  H  HCR6  0   0.280   3.7750  -1.2169  -1.6316
 T3J  H171  H  HCH2  0   0.277  -0.8965   1.4749  -0.3679
 T3J  H172  H  HCH2  0   0.251  -0.7243   0.1148  -1.4814
 T3J  H031  H  HCH3  0   0.267  -5.1814   0.0907  -0.8427
 T3J  H1    H  HCH3  0   0.266  -4.9669   0.0423   0.9018
 T3J  H032  H  HCH3  0   0.270  -5.4474   1.5489   0.1185
 T3J  H061  H  HCH2  0   0.252  -2.5104  -1.7075  -1.3632
 T3J  H062  H  HCH2  0   0.280  -3.8009  -1.5151  -0.1819
 T3J  H071  H  HCH2  0   0.211  -2.2448  -1.7017   1.6810
 T3J  H072  H  HCH2  0   0.250  -2.0345  -3.0947   0.6049
 T3J  H091  H  HCH1  0   0.236  -0.5275   0.0387   1.5611
 T3J  H111  H  HCR6  0   0.264   1.3973   1.3809   1.8338
 T3J  H121  H  HCR6  0   0.281   3.7927   1.8053   1.4003
 T3J  H161  H  HCR6  0   0.263   1.3831  -1.6352  -1.2090

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
 T3J  O01  C02   double    1.224  0.020  1.224
 T3J  C02  C03   single    1.511  0.020  1.511
 T3J  C02  N05   single    1.353  0.020  1.353
 T3J  N05  C06   single    1.450  0.020  1.450
 T3J  C06  C07   single    1.518  0.020  1.518
 T3J  C07  O08   single    1.411  0.020  1.411
 T3J  O08  C09   single    1.411  0.020  1.411
 T3J  C10  C11   aromatic  1.390  0.020  1.390
 T3J  C11  C12   aromatic  1.388  0.020  1.388
 T3J  C12  C13   aromatic  1.381  0.020  1.381
 T3J  C13  F14   single    1.343  0.020  1.343
 T3J  C13  C15   aromatic  1.382  0.020  1.382
 T3J  C15  C16   aromatic  1.387  0.020  1.387
 T3J  C09  C10   single    1.502  0.020  1.502
 T3J  C09  C17   single    1.530  0.020  1.530
 T3J  N05  C17   single    1.449  0.020  1.449
 T3J  C10  C16   aromatic  1.393  0.020  1.393
 T3J  C15  H151  single    0.930  0.020  1.080
 T3J  C17  H171  single    0.970  0.020  1.090
 T3J  C17  H172  single    0.970  0.020  1.090
 T3J  C03  H031  single    0.970  0.020  1.090
 T3J  C03  H1    single    0.970  0.020  1.090
 T3J  C03  H032  single    0.970  0.020  1.090
 T3J  C06  H061  single    0.970  0.020  1.090
 T3J  C06  H062  single    0.970  0.020  1.090
 T3J  C07  H071  single    0.970  0.020  1.090
 T3J  C07  H072  single    0.970  0.020  1.090
 T3J  C09  H091  single    0.970  0.020  1.090
 T3J  C11  H111  single    0.930  0.020  1.080
 T3J  C12  H121  single    0.930  0.020  1.080
 T3J  C16  H161  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
 T3J  C16   C10  C11   118.85  3.000
 T3J  C16   C10  C09   120.89  3.000
 T3J  C11   C10  C09   120.19  3.000
 T3J  F14   C13  C12   118.98  3.000
 T3J  F14   C13  C15   118.93  3.000
 T3J  C12   C13  C15   122.09  3.000
 T3J  H151  C15  C16   120.91  3.000
 T3J  H151  C15  C13   120.43  3.000
 T3J  C16   C15  C13   118.66  3.000
 T3J  H172  C17  H171  107.95  3.000
 T3J  H172  C17  N05   109.53  3.000
 T3J  H171  C17  N05   109.84  3.000
 T3J  H172  C17  C09   109.41  3.000
 T3J  H171  C17  C09   109.93  3.000
 T3J  N05   C17  C09   110.13  3.000
 T3J  O01   C02  N05   121.90  3.000
 T3J  N05   C02  C03   117.14  3.000
 T3J  O01   C02  C03   120.96  3.000
 T3J  H032  C03  H1    108.28  3.000
 T3J  H032  C03  H031  108.49  3.000
 T3J  H1    C03  H031  107.43  3.000
 T3J  H032  C03  C02   108.97  3.000
 T3J  H1    C03  C02   111.64  3.000
 T3J  H031  C03  C02   111.92  3.000
 T3J  H062  C06  H061  107.58  3.000
 T3J  H062  C06  N05   111.31  3.000
 T3J  H061  C06  N05   109.34  3.000
 T3J  H062  C06  C07   109.30  3.000
 T3J  H061  C06  C07   109.99  3.000
 T3J  N05   C06  C07   109.30  3.000
 T3J  H072  C07  H071  108.15  3.000
 T3J  H072  C07  O08   107.23  3.000
 T3J  H071  C07  O08   110.51  3.000
 T3J  H072  C07  C06   110.12  3.000
 T3J  H071  C07  C06   109.24  3.000
 T3J  O08   C07  C06   111.52  3.000
 T3J  H091  C09  O08   109.85  3.000
 T3J  H091  C09  C17   107.76  3.000
 T3J  O08   C09  C17   110.83  3.000
 T3J  H091  C09  C10   109.34  3.000
 T3J  C17   C09  C10   110.17  3.000
 T3J  O08   C09  C10   108.86  3.000
 T3J  H111  C11  C12   119.01  3.000
 T3J  H111  C11  C10   119.85  3.000
 T3J  C12   C11  C10   121.15  3.000
 T3J  H121  C12  C11   121.02  3.000
 T3J  H121  C12  C13   120.58  3.000
 T3J  C11   C12  C13   118.40  3.000
 T3J  H161  C16  C15   118.83  3.000
 T3J  H161  C16  C10   120.32  3.000
 T3J  C15   C16  C10   120.85  3.000
 T3J  C06   N05  C02   125.67  3.000
 T3J  C06   N05  C17   112.72  3.000
 T3J  C02   N05  C17   121.56  3.000
 T3J  C09   O08  C07   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
 T3J  CONST_01  C13   C12  C11  C10    0.00   0.0  0
 T3J  CONST_02  C13   C15  C16  C10    0.00   0.0  0
 T3J  CONST_03  C11   C12  C13  C15    0.00   0.0  0
 T3J  CONST_04  C11   C10  C16  C15    0.00   0.0  0
 T3J  CONST_05  C16   C10  C11  C12    0.00   0.0  0
 T3J  CONST_06  C16   C15  C13  C12    0.00   0.0  0
 T3J  CONST_07  C09   C10  C16  C15  180.00   0.0  0
 T3J  CONST_08  C12   C11  C10  C09  180.00   0.0  0
 T3J  CONST_09  F14   C13  C12  C11  180.00   0.0  0
 T3J  CONST_10  F14   C13  C15  C16  180.00   0.0  0
 T3J  CONST_11  H121  C12  C11  C10  180.00   0.0  0
 T3J  CONST_12  H151  C15  C16  C10  180.00   0.0  0
 T3J  CONST_13  H111  C11  C12  C13  180.00   0.0  0
 T3J  CONST_14  H161  C16  C15  C13  180.00   0.0  0
 T3J  CONST_15  O01   C02  N05  C17    0.00   0.0  0
 T3J  CONST_16  C03   C02  N05  C17  180.00   0.0  0
 T3J  CONST_17  C06   N05  C02  C03    0.00   0.0  0
 T3J  CONST_18  O01   C02  N05  C06  180.00   0.0  0
 T3J  Var_01    C07   C06  N05  C17   54.62  30.0  1
 T3J  Var_02    C09   C17  N05  C06  -54.23  30.0  1
 T3J  Var_03    O08   C07  C06  N05  -55.57  30.0  1
 T3J  Var_04    H071  C07  O08  C09  -63.43  30.0  1
 T3J  Var_05    H031  C03  C02  N05  -57.68  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
 T3J  chir_01  C09  O08  C10  C17  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
 T3J  plan-1  C10   0.020
 T3J  plan-1  C13   0.020
 T3J  plan-1  C15   0.020
 T3J  plan-1  C09   0.020
 T3J  plan-1  C11   0.020
 T3J  plan-1  C12   0.020
 T3J  plan-1  C16   0.020
 T3J  plan-1  F14   0.020
 T3J  plan-1  H151  0.020
 T3J  plan-1  H111  0.020
 T3J  plan-1  H121  0.020
 T3J  plan-1  H161  0.020
 T3J  plan-2  C17   0.020
 T3J  plan-2  C02   0.020
 T3J  plan-2  C03   0.020
 T3J  plan-2  C06   0.020
 T3J  plan-2  N05   0.020
 T3J  plan-2  O01   0.020

