# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:25:57 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CCOc1ccc(cc1)c2ccc(cc2)C#N
#
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
 JT6  JT6  3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide  ligand  35  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JT6
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
 JT6  C17  C  CR6   0  -0.014  -5.7886  -0.3152   0.1862
 JT6  C16  C  CR16  0  -0.222  -5.2442   0.9159   0.5514
 JT6  C15  C  CR16  0  -0.307  -3.8798   1.1141   0.4621
 JT6  C14  C  CR6   0   0.115  -3.0299   0.1017   0.0063
 JT6  C13  C  CR16  0  -0.331   0.2973   1.7973  -0.5176
 JT6  C12  C  CR16  0  -0.290  -1.0620   1.5808  -0.4267
 JT6  C10  C  CR16  0  -0.292  -0.6701  -0.7034   0.1502
 JT6  C9   C  CR16  0  -0.367   0.7003  -0.5020   0.0674
 JT6  C18  C  CR16  0  -0.222  -4.9566  -1.3385  -0.2681
 JT6  C8   C  CR6   0   0.384   1.1947   0.7563  -0.2681
 JT6  C19  C  CR16  0  -0.306  -3.5944  -1.1249  -0.3562
 JT6  C1   C  C     0   0.528   5.9248  -0.3425  -0.1372
 JT6  C6   C  CH2   0  -0.170   3.4606   0.0436  -0.1362
 JT6  C3   C  CH2   0  -0.614   4.8256   0.6801  -0.3189
 JT6  N2   N  NH1   0  -0.373   6.9616   0.1134   0.5863
 JT6  O4   O  O     0  -0.477   5.8846  -1.4540  -0.6348
 JT6  O5   O  OH1   0  -0.542   7.9832  -0.7224   0.9166
 JT6  O7   O  O2    0  -0.472   2.5001   1.0586  -0.3735
 JT6  C11  C  CR6   0   0.066  -1.5778   0.3248  -0.0903
 JT6  C20  C  CSP   0   0.053  -7.1954  -0.5275   0.2769
 JT6  N21  N  NS    0  -0.254  -8.3330  -0.6990   0.3502
 JT6  H31  H  HCR6  0   0.269  -3.4716   2.0667   0.7731
 JT6  H32  H  HCR6  0   0.282  -5.8846   1.7098   0.9113
 JT6  H22  H  HNH1  0   0.417   6.9185   0.9694   1.1207
 JT6  H23  H  HCH2  0   0.269   4.9411   1.5184   0.3708
 JT6  H24  H  HCH2  0   0.288   4.9113   1.0831  -1.3319
 JT6  H25  H  HCH2  0   0.238   3.3252  -0.7843  -0.8373
 JT6  H26  H  HCH2  0   0.238   3.3572  -0.3515   0.8801
 JT6  H27  H  HCR6  0   0.285   1.3598  -1.3340   0.2727
 JT6  H28  H  HCR6  0   0.262  -1.0258  -1.6857   0.4345
 JT6  H29  H  HCR6  0   0.260  -1.7333   2.4021  -0.6439
 JT6  H30  H  HCR6  0   0.267   0.6759   2.7740  -0.7912
 JT6  H33  H  HCR6  0   0.282  -5.3757  -2.2913  -0.5614
 JT6  H34  H  HCR6  0   0.269  -2.9663  -1.9211  -0.7338
 JT6  H35  H  HOH1  0   0.479   8.6864  -0.5554   0.2753

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
 JT6  N21  C20  triple    1.153  0.020  1.153
 JT6  C20  C17  single    1.426  0.020  1.426
 JT6  H33  C18  single    0.930  0.020  1.080
 JT6  C17  C18  aromatic  1.395  0.020  1.395
 JT6  C17  C16  aromatic  1.395  0.020  1.395
 JT6  C18  C19  aromatic  1.382  0.020  1.382
 JT6  H32  C16  single    0.930  0.020  1.080
 JT6  C16  C15  aromatic  1.382  0.020  1.382
 JT6  C19  H34  single    0.930  0.020  1.080
 JT6  C19  C14  aromatic  1.398  0.020  1.398
 JT6  C15  C14  aromatic  1.398  0.020  1.398
 JT6  C15  H31  single    0.930  0.020  1.080
 JT6  C14  C11  single    1.472  0.020  1.472
 JT6  C11  C10  aromatic  1.392  0.020  1.392
 JT6  C11  C12  aromatic  1.399  0.020  1.399
 JT6  H28  C10  single    0.930  0.020  1.080
 JT6  H29  C12  single    0.930  0.020  1.080
 JT6  C10  C9   aromatic  1.388  0.020  1.388
 JT6  C12  C13  aromatic  1.379  0.020  1.379
 JT6  C9   H27  single    0.930  0.020  1.080
 JT6  C9   C8   aromatic  1.393  0.020  1.393
 JT6  C13  H30  single    0.930  0.020  1.080
 JT6  C13  C8   aromatic  1.397  0.020  1.397
 JT6  C8   O7   single    1.344  0.020  1.344
 JT6  H26  C6   single    0.970  0.020  1.090
 JT6  O7   C6   single    1.417  0.020  1.417
 JT6  O5   N2   single    1.361  0.020  1.361
 JT6  C6   H25  single    0.970  0.020  1.090
 JT6  C6   C3   single    1.517  0.020  1.517
 JT6  O4   C1   double    1.219  0.020  1.219
 JT6  N2   C1   single    1.344  0.020  1.344
 JT6  N2   H22  single    0.860  0.020  1.020
 JT6  C1   C3   single    1.512  0.020  1.512
 JT6  C3   H23  single    0.970  0.020  1.090
 JT6  C3   H24  single    0.970  0.020  1.090
 JT6  O5   H35  single    0.850  0.020  0.980

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
 JT6  C20  C17  C18  120.00  3.000
 JT6  C18  C17  C16  120.00  3.000
 JT6  C20  C17  C16  120.00  3.000
 JT6  H32  C16  C15  120.06  3.000
 JT6  C15  C16  C17  119.68  3.000
 JT6  H32  C16  C17  120.26  3.000
 JT6  H31  C15  C14  120.12  3.000
 JT6  H31  C15  C16  118.70  3.000
 JT6  C14  C15  C16  121.16  3.000
 JT6  C11  C14  C19  120.94  3.000
 JT6  C11  C14  C15  120.75  3.000
 JT6  C19  C14  C15  118.31  3.000
 JT6  H30  C13  C8   119.52  3.000
 JT6  C8   C13  C12  120.29  3.000
 JT6  H30  C13  C12  120.19  3.000
 JT6  H29  C12  C11  120.05  3.000
 JT6  H29  C12  C13  118.60  3.000
 JT6  C11  C12  C13  121.34  3.000
 JT6  H28  C10  C11  120.07  3.000
 JT6  H28  C10  C9   118.15  3.000
 JT6  C11  C10  C9   121.76  3.000
 JT6  H27  C9   C8   121.62  3.000
 JT6  C8   C9   C10  119.74  3.000
 JT6  H27  C9   C10  118.65  3.000
 JT6  H33  C18  C19  120.06  3.000
 JT6  C19  C18  C17  119.70  3.000
 JT6  H33  C18  C17  120.23  3.000
 JT6  O7   C8   C9   124.53  3.000
 JT6  O7   C8   C13  116.25  3.000
 JT6  C9   C8   C13  119.22  3.000
 JT6  H34  C19  C18  118.74  3.000
 JT6  H34  C19  C14  120.11  3.000
 JT6  C18  C19  C14  121.14  3.000
 JT6  O4   C1   N2   123.69  3.000
 JT6  N2   C1   C3   113.33  3.000
 JT6  O4   C1   C3   122.94  3.000
 JT6  H26  C6   H25  108.07  3.000
 JT6  H25  C6   O7   110.55  3.000
 JT6  H26  C6   O7   110.46  3.000
 JT6  H25  C6   C3   110.60  3.000
 JT6  O7   C6   C3   106.80  3.000
 JT6  H26  C6   C3   110.37  3.000
 JT6  H24  C3   H23  107.09  3.000
 JT6  H24  C3   C6   109.67  3.000
 JT6  H23  C3   C6   109.95  3.000
 JT6  H24  C3   C1   107.67  3.000
 JT6  H23  C3   C1   111.50  3.000
 JT6  C6   C3   C1   110.84  3.000
 JT6  H22  N2   O5   115.10  3.000
 JT6  H22  N2   C1   122.64  3.000
 JT6  O5   N2   C1   120.10  3.000
 JT6  H35  O5   N2   106.21  3.000
 JT6  C6   O7   C8   118.94  3.000
 JT6  C10  C11  C12  117.66  3.000
 JT6  C12  C11  C14  121.03  3.000
 JT6  C10  C11  C14  121.31  3.000
 JT6  N21  C20  C17  180.00  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
 JT6  CONST_01  C14  C19  C18  C17     0.00   0.0  0
 JT6  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 JT6  CONST_03  C19  C18  C17  C16     0.00   0.0  0
 JT6  CONST_04  C19  C14  C15  C16     0.00   0.0  0
 JT6  CONST_05  C11  C14  C15  C16   180.00   0.0  0
 JT6  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 JT6  CONST_07  C18  C19  C14  C15     0.00   0.0  0
 JT6  CONST_10  C9   C10  C11  C14   180.00   0.0  0
 JT6  CONST_11  C13  C12  C11  C14   180.00   0.0  0
 JT6  CONST_12  C10  C11  C12  C13     0.00   0.0  0
 JT6  CONST_13  C10  C9   C8   C13     0.00   0.0  0
 JT6  CONST_15  C9   C10  C11  C12     0.00   0.0  0
 JT6  CONST_16  C9   C8   C13  C12     0.00   0.0  0
 JT6  CONST_18  C11  C14  C19  C18   180.00   0.0  0
 JT6  CONST_19  C11  C10  C9   C8      0.00   0.0  0
 JT6  CONST_20  C11  C12  C13  C8      0.00   0.0  0
 JT6  CONST_21  C20  C17  C16  C15   180.00   0.0  0
 JT6  CONST_22  O7   C8   C13  C12   180.00   0.0  0
 JT6  CONST_23  O7   C8   C9   C10   180.00   0.0  0
 JT6  CONST_24  C20  C17  C18  C19   180.00   0.0  0
 JT6  CONST_25  H34  C19  C18  C17   180.00   0.0  0
 JT6  CONST_26  H31  C15  C16  C17   180.00   0.0  0
 JT6  CONST_27  H33  C18  C17  C16   180.00   0.0  0
 JT6  CONST_28  H32  C16  C15  C14   180.00   0.0  0
 JT6  CONST_29  H28  C10  C11  C14     0.00   0.0  0
 JT6  CONST_30  H29  C12  C11  C14     0.00   0.0  0
 JT6  CONST_31  H27  C9   C8   C13   180.00   0.0  0
 JT6  CONST_32  H30  C13  C8   C9    180.00   0.0  0
 JT6  CONST_33  O5   N2   C1   C3    180.00   0.0  0
 JT6  CONST_34  O5   N2   C1   O4      0.00   0.0  0
 JT6  CONST_35  H22  N2   C1   C3      0.00   0.0  0
 JT6  Var_01    C3   C6   O7   C8   -179.65  30.0  3
 JT6  Var_02    O7   C6   C3   C1   -177.83  30.0  2
 JT6  Var_03    O4   C1   C3   C6     44.78  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
 JT6  plan-1  C17  0.020
 JT6  plan-1  C16  0.020
 JT6  plan-1  C15  0.020
 JT6  plan-1  C14  0.020
 JT6  plan-1  C18  0.020
 JT6  plan-1  C19  0.020
 JT6  plan-1  C11  0.020
 JT6  plan-1  C20  0.020
 JT6  plan-1  N21  0.020
 JT6  plan-1  H31  0.020
 JT6  plan-1  H32  0.020
 JT6  plan-1  H33  0.020
 JT6  plan-1  H34  0.020
 JT6  plan-2  C14  0.020
 JT6  plan-2  C13  0.020
 JT6  plan-2  C12  0.020
 JT6  plan-2  C10  0.020
 JT6  plan-2  C9   0.020
 JT6  plan-2  C8   0.020
 JT6  plan-2  O7   0.020
 JT6  plan-2  C11  0.020
 JT6  plan-2  H27  0.020
 JT6  plan-2  H28  0.020
 JT6  plan-2  H29  0.020
 JT6  plan-2  H30  0.020
 JT6  plan-3  C1   0.020
 JT6  plan-3  C3   0.020
 JT6  plan-3  N2   0.020
 JT6  plan-3  O4   0.020
 JT6  plan-3  O5   0.020
 JT6  plan-3  H22  0.020

