# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 14:43:05 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cccc(c1)c2oc3C=CNC(=O)c3c2
#
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
 T21  T21  2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one  ligand  28  20  .  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_T21
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
 T21  C1   C  CR16  0   0.043  -4.6265  -1.8831  -0.0070
 T21  C6   C  CR15  0  -0.389  -2.0093   1.3067   0.0240
 T21  C5   C  CR16  0  -0.458  -3.2815  -2.0645  -0.0154
 T21  C3   C  CR56  0  -0.185  -3.0961   0.3877   0.0171
 T21  C14  C  CT    0   1.055   3.8731  -0.8435  -0.0106
 T21  C11  C  CR16  0  -0.296   3.2394   1.5899   0.0060
 T21  C10  C  CR16  0  -0.216   2.2581   2.5745   0.0146
 T21  C9   C  CR16  0  -0.313   0.9202   2.2330   0.0149
 T21  C8   C  CR6   0   0.029   0.5295   0.8900   0.0064
 T21  F3   F  F     0  -0.314   3.7369  -1.6337  -1.0854
 T21  F1   F  F     0  -0.314   3.7481  -1.6377   1.0627
 T21  F2   F  F     0  -0.301   5.1280  -0.3885  -0.0162
 T21  C12  C  CR6   0  -0.171   2.8575   0.2570  -0.0028
 T21  C13  C  CR16  0  -0.331   1.5128  -0.0965  -0.0026
 T21  C7   C  CR5   0   0.406  -0.8817   0.5501   0.0082
 T21  C2   C  CR6   0   0.490  -4.5204   0.5645   0.0271
 T21  O2   O  O     0  -0.484  -5.1204   1.6317   0.0459
 T21  N    N  NR16  0  -0.677  -5.1921  -0.6463   0.0129
 T21  O1   O  O     0  -0.459  -1.2044  -0.7777  -0.0078
 T21  C4   C  CR56  0   0.483  -2.5371  -0.8713  -0.0026
 T21  H1   H  HCR6  0   0.319  -5.3219  -2.7082  -0.0160
 T21  H2   H  HCR5  0   0.275  -2.0656   2.3828   0.0380
 T21  H3   H  HCR6  0   0.291  -2.8401  -3.0488  -0.0311
 T21  H5   H  HCR6  0   0.276   4.2812   1.8779   0.0059
 T21  H6   H  HCR6  0   0.275   2.5451   3.6171   0.0205
 T21  H7   H  HCR6  0   0.265   0.1733   3.0159   0.0211
 T21  H8   H  HCR6  0   0.276   1.2296  -1.1413  -0.0093
 T21  H4   H  HNR6  0   0.426  -6.2018  -0.5955   0.0197

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
 T21  F3   C14  single    1.341  0.020  1.341
 T21  C11  C10  aromatic  1.390  0.020  1.390
 T21  C11  C12  aromatic  1.387  0.020  1.387
 T21  C10  C9   aromatic  1.381  0.020  1.381
 T21  C14  C12  single    1.498  0.020  1.498
 T21  C14  F2   single    1.335  0.020  1.335
 T21  C14  F1   single    1.341  0.020  1.341
 T21  C12  C13  aromatic  1.390  0.020  1.390
 T21  C9   C8   aromatic  1.399  0.020  1.399
 T21  C13  C8   aromatic  1.393  0.020  1.393
 T21  C8   C7   single    1.452  0.020  1.452
 T21  C7   C6   aromatic  1.358  0.020  1.358
 T21  C7   O1   aromatic  1.367  0.020  1.367
 T21  C6   C3   aromatic  1.423  0.020  1.423
 T21  O1   C4   aromatic  1.336  0.020  1.336
 T21  C3   C4   aromatic  1.378  0.020  1.378
 T21  C3   C2   single    1.435  0.020  1.435
 T21  O2   C2   double    1.224  0.020  1.224
 T21  C4   C5   single    1.406  0.020  1.406
 T21  C2   N    single    1.385  0.020  1.385
 T21  C5   C1   double    1.357  0.020  1.357
 T21  N    C1   single    1.360  0.020  1.360
 T21  C1   H1   single    0.930  0.020  1.080
 T21  C6   H2   single    0.930  0.020  1.080
 T21  C5   H3   single    0.930  0.020  1.080
 T21  C11  H5   single    0.930  0.020  1.080
 T21  C10  H6   single    0.930  0.020  1.080
 T21  C9   H7   single    0.930  0.020  1.080
 T21  C13  H8   single    0.930  0.020  1.080
 T21  N    H4   single    0.860  0.020  1.020

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
 T21  H1   C1   N    115.31  3.000
 T21  H1   C1   C5   122.44  3.000
 T21  N    C1   C5   122.26  3.000
 T21  H2   C6   C7   126.86  3.000
 T21  H2   C6   C3   127.22  3.000
 T21  C7   C6   C3   105.92  3.000
 T21  H3   C5   C4   123.89  3.000
 T21  H3   C5   C1   121.84  3.000
 T21  C4   C5   C1   114.27  3.000
 T21  C4   C3   C2   121.02  3.000
 T21  C2   C3   C6   132.71  3.000
 T21  C4   C3   C6   106.28  3.000
 T21  C12  C14  F2   112.77  3.000
 T21  F2   C14  F1   107.03  3.000
 T21  C12  C14  F1   111.58  3.000
 T21  F1   C14  F3   106.45  3.000
 T21  F2   C14  F3   107.04  3.000
 T21  C12  C14  F3   111.61  3.000
 T21  H5   C11  C12  121.43  3.000
 T21  H5   C11  C10  119.45  3.000
 T21  C12  C11  C10  119.11  3.000
 T21  H6   C10  C9   119.71  3.000
 T21  H6   C10  C11  119.71  3.000
 T21  C9   C10  C11  120.58  3.000
 T21  H7   C9   C8   120.13  3.000
 T21  H7   C9   C10  119.33  3.000
 T21  C8   C9   C10  120.54  3.000
 T21  C7   C8   C13  121.37  3.000
 T21  C7   C8   C9   119.76  3.000
 T21  C13  C8   C9   118.87  3.000
 T21  C13  C12  C11  120.72  3.000
 T21  C13  C12  C14  117.97  3.000
 T21  C11  C12  C14  121.32  3.000
 T21  H8   C13  C12  119.90  3.000
 T21  H8   C13  C8   119.93  3.000
 T21  C12  C13  C8   120.18  3.000
 T21  O1   C7   C8   117.20  3.000
 T21  O1   C7   C6   110.21  3.000
 T21  C8   C7   C6   132.60  3.000
 T21  N    C2   O2   121.64  3.000
 T21  N    C2   C3   111.94  3.000
 T21  O2   C2   C3   126.42  3.000
 T21  H4   N    C2   116.13  3.000
 T21  H4   N    C1   117.46  3.000
 T21  C2   N    C1   126.41  3.000
 T21  C4   O1   C7   107.67  3.000
 T21  O1   C4   C3   109.93  3.000
 T21  C3   C4   C5   124.11  3.000
 T21  O1   C4   C5   125.97  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
 T21  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 T21  CONST_02  C13  C8   C7   C6    180.00   0.0  0
 T21  CONST_03  C4   O1   C7   C6      0.00   0.0  0
 T21  CONST_04  O1   C4   C3   C6      0.00   0.0  0
 T21  CONST_05  C8   C7   C6   C3    180.00   0.0  0
 T21  CONST_06  O1   C7   C6   C3      0.00   0.0  0
 T21  CONST_07  C7   O1   C4   C3      0.00   0.0  0
 T21  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 T21  CONST_09  C8   C13  C12  C11     0.00   0.0  0
 T21  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 T21  CONST_11  C13  C8   C9   C10     0.00   0.0  0
 T21  CONST_12  C7   C8   C9   C10   180.00   0.0  0
 T21  CONST_13  C12  C11  C10  C9      0.00   0.0  0
 T21  CONST_14  C12  C13  C8   C9      0.00   0.0  0
 T21  CONST_15  O1   C7   C8   C9    180.00   0.0  0
 T21  CONST_16  C4   O1   C7   C8    180.00   0.0  0
 T21  CONST_17  C7   C8   C13  C12   180.00   0.0  0
 T21  CONST_18  O1   C7   C8   C13     0.00   0.0  0
 T21  CONST_19  C4   C3   C6   C7      0.00   0.0  0
 T21  CONST_20  C3   C2   N    C1      0.00   0.0  0
 T21  CONST_21  C10  C11  C12  C14   180.00   0.0  0
 T21  CONST_22  C8   C13  C12  C14   180.00   0.0  0
 T21  CONST_23  O2   C2   N    C1    180.00   0.0  0
 T21  CONST_24  H7   C9   C10  C11   180.00   0.0  0
 T21  CONST_25  H8   C13  C12  C11   180.00   0.0  0
 T21  CONST_26  H5   C11  C10  C9    180.00   0.0  0
 T21  CONST_27  H6   C10  C9   C8    180.00   0.0  0
 T21  CONST_28  H2   C6   C7   C8      0.00   0.0  0
 T21  CONST_29  H4   N    C2   C3    180.00   0.0  0
 T21  Var_01    F3   C14  C12  C11  -120.92  30.0  3

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
 T21  plan-1  C14  0.020
 T21  plan-1  C11  0.020
 T21  plan-1  C10  0.020
 T21  plan-1  C9   0.020
 T21  plan-1  C8   0.020
 T21  plan-1  C12  0.020
 T21  plan-1  C13  0.020
 T21  plan-1  C7   0.020
 T21  plan-1  H5   0.020
 T21  plan-1  H6   0.020
 T21  plan-1  H7   0.020
 T21  plan-1  H8   0.020
 T21  plan-2  C1   0.020
 T21  plan-2  C6   0.020
 T21  plan-2  C5   0.020
 T21  plan-2  C3   0.020
 T21  plan-2  C8   0.020
 T21  plan-2  C7   0.020
 T21  plan-2  C2   0.020
 T21  plan-2  O2   0.020
 T21  plan-2  N    0.020
 T21  plan-2  O1   0.020
 T21  plan-2  C4   0.020
 T21  plan-2  H1   0.020
 T21  plan-2  H2   0.020
 T21  plan-2  H3   0.020
 T21  plan-2  H4   0.020

