# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 07:34:28 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F
#
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
 CVN  CVN  4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one  ligand  33  25  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CVN
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
 CVN  C01  C  CR56  0  -0.347   3.4949  -0.3299  -0.0207
 CVN  C02  C  CR56  0   0.468   4.5952   0.3869  -0.4538
 CVN  C03  C  CR6   0   0.383   2.1910   0.0459  -0.3779
 CVN  C04  C  CR16  0  -0.364   4.5055   1.5153  -1.2482
 CVN  C05  C  CR16  0  -0.355   2.0785   1.1692  -1.2001
 CVN  C06  C  CR16  0  -0.238   3.2132   1.8698  -1.6090
 CVN  C07  C  CR5   0   0.564   4.0057  -1.4291   0.7755
 CVN  C11  C  CR6   0   0.419  -0.2054  -0.3926   0.0792
 CVN  C12  C  CR16  0  -0.373  -1.1350  -1.4269  -0.0456
 CVN  C13  C  CR16  0  -0.347  -0.6615   0.9082   0.2740
 CVN  C14  C  CR6   0  -0.158  -2.4893  -1.1543   0.0100
 CVN  C15  C  CR6   0  -0.164  -2.0247   1.1658   0.3097
 CVN  C16  C  CR16  0  -0.344  -2.9518   0.1455   0.1771
 CVN  C18  C  CT    0   1.063  -3.4845  -2.2728  -0.0707
 CVN  C22  C  CT    0   1.061  -2.4823   2.5857   0.4607
 CVN  F19  F  F     0  -0.311  -3.9010  -2.6393   1.1493
 CVN  F20  F  F     0  -0.306  -4.5745  -1.9219  -0.7611
 CVN  F21  F  F     0  -0.301  -2.9802  -3.3625  -0.6548
 CVN  F23  F  F     0  -0.306  -1.7202   3.2689   1.3216
 CVN  F24  F  F     0  -0.312  -2.4238   3.2400  -0.7081
 CVN  F25  F  F     0  -0.301  -3.7421   2.6705   0.8938
 CVN  N08  N  NR15  0  -0.380   5.3545  -1.1895   0.8402
 CVN  N10  N  NH1   0  -0.812   1.1417  -0.7177   0.0620
 CVN  O09  O  O     0  -0.359   5.7393  -0.1499   0.0149
 CVN  O17  O  O     0  -0.471   3.4314  -2.3617   1.3145
 CVN  H1   H  HCR6  0   0.282   5.3705   2.0746  -1.5740
 CVN  H2   H  HCR6  0   0.287   1.1141   1.5035  -1.5533
 CVN  H3   H  HCR6  0   0.278   3.0722   2.7316  -2.2480
 CVN  H4   H  HCR6  0   0.294  -0.7737  -2.4368  -0.1909
 CVN  H5   H  HCR6  0   0.312   0.0490   1.7096   0.4230
 CVN  H6   H  HCR6  0   0.288  -4.0127   0.3508   0.2063
 CVN  H7   H  HNR5  0   0.437   6.0672  -1.9030   0.9157
 CVN  H8   H  HNH1  0   0.414   1.3809  -1.6304   0.4210

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
 CVN  F25  C22  single    1.335  0.020  1.335
 CVN  F23  C22  single    1.337  0.020  1.337
 CVN  O09  N08  single    1.382  0.020  1.382
 CVN  O09  C02  single    1.348  0.020  1.348
 CVN  C22  F24  single    1.341  0.020  1.341
 CVN  C22  C15  single    1.499  0.020  1.499
 CVN  C04  C02  aromatic  1.383  0.020  1.383
 CVN  C04  C06  aromatic  1.388  0.020  1.388
 CVN  N08  C07  single    1.372  0.020  1.372
 CVN  C02  C01  aromatic  1.383  0.020  1.383
 CVN  C06  C05  aromatic  1.395  0.020  1.395
 CVN  C07  C01  single    1.450  0.020  1.450
 CVN  C07  O17  double    1.221  0.020  1.221
 CVN  C01  C03  aromatic  1.403  0.020  1.403
 CVN  C13  C15  aromatic  1.388  0.020  1.388
 CVN  C13  C11  aromatic  1.392  0.020  1.392
 CVN  C05  C03  aromatic  1.397  0.020  1.397
 CVN  C03  N10  single    1.370  0.020  1.370
 CVN  C15  C16  aromatic  1.385  0.020  1.385
 CVN  N10  C11  single    1.386  0.020  1.386
 CVN  C11  C12  aromatic  1.396  0.020  1.396
 CVN  C16  C14  aromatic  1.390  0.020  1.390
 CVN  C12  C14  aromatic  1.383  0.020  1.383
 CVN  C14  C18  single    1.499  0.020  1.499
 CVN  C18  F19  single    1.340  0.020  1.340
 CVN  C18  F21  single    1.335  0.020  1.335
 CVN  C18  F20  single    1.337  0.020  1.337
 CVN  C04  H1   single    0.930  0.020  1.080
 CVN  C05  H2   single    0.930  0.020  1.080
 CVN  C06  H3   single    0.930  0.020  1.080
 CVN  C12  H4   single    0.930  0.020  1.080
 CVN  C13  H5   single    0.930  0.020  1.080
 CVN  C16  H6   single    0.930  0.020  1.080
 CVN  N08  H7   single    0.890  0.020  1.040
 CVN  N10  H8   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
 CVN  C07  C01  C03  132.07  3.000
 CVN  C03  C01  C02  121.39  3.000
 CVN  C07  C01  C02  106.54  3.000
 CVN  O09  C02  C04  125.44  3.000
 CVN  C04  C02  C01  123.46  3.000
 CVN  O09  C02  C01  111.10  3.000
 CVN  N10  C03  C05  125.14  3.000
 CVN  N10  C03  C01  118.72  3.000
 CVN  C05  C03  C01  116.11  3.000
 CVN  H1   C04  C06  122.34  3.000
 CVN  H1   C04  C02  122.94  3.000
 CVN  C06  C04  C02  114.72  3.000
 CVN  H2   C05  C06  118.36  3.000
 CVN  H2   C05  C03  120.89  3.000
 CVN  C06  C05  C03  120.74  3.000
 CVN  H3   C06  C05  117.85  3.000
 CVN  H3   C06  C04  118.58  3.000
 CVN  C05  C06  C04  123.57  3.000
 CVN  O17  C07  N08  125.13  3.000
 CVN  O17  C07  C01  130.98  3.000
 CVN  N08  C07  C01  103.88  3.000
 CVN  N10  C11  C13  122.64  3.000
 CVN  N10  C11  C12  118.18  3.000
 CVN  C13  C11  C12  119.11  3.000
 CVN  H4   C12  C14  121.09  3.000
 CVN  H4   C12  C11  118.74  3.000
 CVN  C14  C12  C11  120.17  3.000
 CVN  H5   C13  C15  120.29  3.000
 CVN  H5   C13  C11  119.77  3.000
 CVN  C15  C13  C11  119.93  3.000
 CVN  C18  C14  C16  118.90  3.000
 CVN  C18  C14  C12  120.06  3.000
 CVN  C16  C14  C12  121.01  3.000
 CVN  C22  C15  C16  120.19  3.000
 CVN  C16  C15  C13  121.22  3.000
 CVN  C22  C15  C13  118.57  3.000
 CVN  H6   C16  C15  120.97  3.000
 CVN  H6   C16  C14  120.50  3.000
 CVN  C15  C16  C14  118.54  3.000
 CVN  F21  C18  F20  107.23  3.000
 CVN  F20  C18  F19  106.76  3.000
 CVN  F21  C18  F19  107.00  3.000
 CVN  F20  C18  C14  111.91  3.000
 CVN  F21  C18  C14  112.44  3.000
 CVN  F19  C18  C14  111.18  3.000
 CVN  F25  C22  F24  107.04  3.000
 CVN  F24  C22  F23  106.68  3.000
 CVN  F25  C22  F23  107.25  3.000
 CVN  F24  C22  C15  111.16  3.000
 CVN  F23  C22  C15  112.00  3.000
 CVN  F25  C22  C15  112.39  3.000
 CVN  H7   N08  O09  112.28  3.000
 CVN  H7   N08  C07  124.98  3.000
 CVN  O09  N08  C07  112.16  3.000
 CVN  H8   N10  C11  115.97  3.000
 CVN  H8   N10  C03  115.89  3.000
 CVN  C11  N10  C03  128.14  3.000
 CVN  N08  O09  C02  105.72  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
 CVN  CONST_01  C06  C04  C02  C01     0.00   0.0  0
 CVN  CONST_02  C06  C05  C03  C01     0.00   0.0  0
 CVN  CONST_03  C05  C06  C04  C02     0.00   0.0  0
 CVN  CONST_04  C05  C03  C01  C02     0.00   0.0  0
 CVN  CONST_05  C04  C02  C01  C03     0.00   0.0  0
 CVN  CONST_06  C04  C06  C05  C03     0.00   0.0  0
 CVN  CONST_07  C16  C15  C13  C11     0.00   0.0  0
 CVN  CONST_08  C16  C14  C12  C11     0.00   0.0  0
 CVN  CONST_09  C15  C13  C11  C12     0.00   0.0  0
 CVN  CONST_10  C15  C16  C14  C12     0.00   0.0  0
 CVN  CONST_11  C14  C16  C15  C13     0.00   0.0  0
 CVN  CONST_12  C14  C12  C11  C13     0.00   0.0  0
 CVN  CONST_13  O09  N08  C07  C01     0.00   0.0  0
 CVN  CONST_14  N10  C03  C01  C02   180.00   0.0  0
 CVN  CONST_15  N10  C03  C05  C06   180.00   0.0  0
 CVN  CONST_16  N10  C03  C01  C07     0.00   0.0  0
 CVN  CONST_17  C22  C15  C13  C11   180.00   0.0  0
 CVN  CONST_18  C18  C14  C12  C11   180.00   0.0  0
 CVN  CONST_19  C22  C15  C16  C14   180.00   0.0  0
 CVN  CONST_20  N10  C11  C12  C14   180.00   0.0  0
 CVN  CONST_21  N10  C11  C13  C15   180.00   0.0  0
 CVN  CONST_22  C18  C14  C16  C15   180.00   0.0  0
 CVN  CONST_23  O17  C07  N08  O09   180.00   0.0  0
 CVN  CONST_24  H1   C04  C02  C01   180.00   0.0  0
 CVN  CONST_25  H2   C05  C03  C01   180.00   0.0  0
 CVN  CONST_26  H3   C06  C04  C02   180.00   0.0  0
 CVN  CONST_27  H5   C13  C11  C12   180.00   0.0  0
 CVN  CONST_28  H6   C16  C14  C12   180.00   0.0  0
 CVN  CONST_29  H4   C12  C11  C13   180.00   0.0  0
 CVN  Var_01    C11  N10  C03  C01   164.96  30.0  2
 CVN  Var_02    C13  C11  N10  C03   -32.59  30.0  2
 CVN  Var_03    F19  C18  C14  C12    97.55  30.0  2
 CVN  Var_04    F25  C22  C15  C13  -160.41  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
 CVN  plan-1  C11  0.020
 CVN  plan-1  C12  0.020
 CVN  plan-1  C13  0.020
 CVN  plan-1  C14  0.020
 CVN  plan-1  C15  0.020
 CVN  plan-1  C16  0.020
 CVN  plan-1  C18  0.020
 CVN  plan-1  C22  0.020
 CVN  plan-1  N10  0.020
 CVN  plan-1  H4   0.020
 CVN  plan-1  H5   0.020
 CVN  plan-1  H6   0.020
 CVN  plan-2  C01  0.020
 CVN  plan-2  C02  0.020
 CVN  plan-2  C03  0.020
 CVN  plan-2  C04  0.020
 CVN  plan-2  C05  0.020
 CVN  plan-2  C06  0.020
 CVN  plan-2  C07  0.020
 CVN  plan-2  N08  0.020
 CVN  plan-2  N10  0.020
 CVN  plan-2  O09  0.020
 CVN  plan-2  O17  0.020
 CVN  plan-2  H1   0.020
 CVN  plan-2  H2   0.020
 CVN  plan-2  H3   0.020
 CVN  plan-2  H7   0.020

