# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:50:55 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 4-phenyl-1,2,5-oxadiazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nonc1c2ccccc2
#
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
 JF6  JF6  4-phenyl-1,2,5-oxadiazol-3-amine  ligand  19  12  .  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_JF6
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
 JF6  C1    C  CR16  0  -0.252  -3.4623   0.0405   0.0136
 JF6  C2    C  CR16  0  -0.241  -2.8316  -1.0967  -0.4751
 JF6  C6    C  CR16  0  -0.238  -2.7044   1.0854   0.5242
 JF6  C3    C  CR16  0  -0.273  -1.4485  -1.1873  -0.4611
 JF6  C5    C  CR16  0  -0.311  -1.3203   0.9975   0.5430
 JF6  C4    C  CR6   0   0.085  -0.6825  -0.1384   0.0461
 JF6  C7    C  CR5   0   0.155   0.7769  -0.2391   0.0700
 JF6  C8    C  CR5   0   0.316   1.7640   0.7416  -0.2945
 JF6  N11   N  N     0  -0.118   1.4075  -1.3129   0.4184
 JF6  N9    N  N     0  -0.184   2.9372   0.2044  -0.1375
 JF6  N12   N  NH2   0  -0.846   1.5504   1.9767  -0.8034
 JF6  O10   O  O     0  -0.230   2.7098  -1.0622   0.2978
 JF6  H1    H  HCR6  0   0.266  -4.5419   0.1113  -0.0020
 JF6  H2    H  HCR6  0   0.266  -3.4166  -1.9144  -0.8747
 JF6  H6    H  HCR6  0   0.267  -3.1891   1.9691   0.9167
 JF6  H3    H  HCR6  0   0.265  -0.9607  -2.0683  -0.8572
 JF6  H5    H  HCR6  0   0.264  -0.7458   1.8077   0.9758
 JF6  H121  H  HNH2  0   0.404   0.6621   2.4106  -0.6214
 JF6  H122  H  HNH2  0   0.404   2.3270   2.6176  -0.7920

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
 JF6  C1   C2    aromatic  1.389  0.020  1.389
 JF6  C1   C6    aromatic  1.388  0.020  1.388
 JF6  C2   C3    aromatic  1.386  0.020  1.386
 JF6  C6   C5    aromatic  1.387  0.020  1.387
 JF6  C3   C4    aromatic  1.394  0.020  1.394
 JF6  C5   C4    aromatic  1.394  0.020  1.394
 JF6  C4   C7    single    1.463  0.020  1.463
 JF6  C7   C8    aromatic  1.438  0.020  1.438
 JF6  C7   N11   aromatic  1.293  0.020  1.293
 JF6  C8   N9    aromatic  1.300  0.020  1.300
 JF6  C8   N12   single    1.353  0.020  1.353
 JF6  N11  O10   aromatic  1.332  0.020  1.332
 JF6  N9   O10   aromatic  1.358  0.020  1.358
 JF6  C1   H1    single    0.930  0.020  1.080
 JF6  C2   H2    single    0.930  0.020  1.080
 JF6  C6   H6    single    0.930  0.020  1.080
 JF6  C3   H3    single    0.930  0.020  1.080
 JF6  C5   H5    single    0.930  0.020  1.080
 JF6  N12  H121  single    0.890  0.020  1.040
 JF6  N12  H122  single    0.890  0.020  1.040

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
 JF6  H1    C1   C6    120.05  3.000
 JF6  H1    C1   C2    120.10  3.000
 JF6  C6    C1   C2    119.85  3.000
 JF6  H2    C2   C3    119.59  3.000
 JF6  H2    C2   C1    120.21  3.000
 JF6  C3    C2   C1    120.20  3.000
 JF6  H6    C6   C5    119.60  3.000
 JF6  H6    C6   C1    120.25  3.000
 JF6  C5    C6   C1    120.14  3.000
 JF6  H3    C3   C4    119.87  3.000
 JF6  H3    C3   C2    119.95  3.000
 JF6  C4    C3   C2    120.17  3.000
 JF6  H5    C5   C4    120.60  3.000
 JF6  H5    C5   C6    119.16  3.000
 JF6  C4    C5   C6    120.21  3.000
 JF6  C7    C4   C5    120.43  3.000
 JF6  C7    C4   C3    120.14  3.000
 JF6  C5    C4   C3    119.42  3.000
 JF6  N11   C7   C8    107.44  3.000
 JF6  N11   C7   C4    123.23  3.000
 JF6  C8    C7   C4    129.30  3.000
 JF6  N12   C8   N9    124.42  3.000
 JF6  N12   C8   C7    127.55  3.000
 JF6  N9    C8   C7    107.88  3.000
 JF6  O10   N11  C7    107.23  3.000
 JF6  O10   N9   C8    105.84  3.000
 JF6  H122  N12  H121  113.88  3.000
 JF6  H122  N12  C8    117.07  3.000
 JF6  H121  N12  C8    117.74  3.000
 JF6  N9    O10  N11   111.61  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
 JF6  CONST_01  C4    C3   C2   C1     0.00  0.0  0
 JF6  CONST_02  C4    C5   C6   C1     0.00  0.0  0
 JF6  CONST_03  C5    C6   C1   C2     0.00  0.0  0
 JF6  CONST_04  C5    C4   C3   C2     0.00  0.0  0
 JF6  CONST_05  C7    C4   C3   C2   180.00  0.0  0
 JF6  CONST_06  C3    C2   C1   C6     0.00  0.0  0
 JF6  CONST_07  C3    C4   C5   C6     0.00  0.0  0
 JF6  CONST_08  C7    C4   C5   C6   180.00  0.0  0
 JF6  CONST_13  N9    C8   C7   C4   180.00  0.0  0
 JF6  CONST_14  O10   N11  C7   C4   180.00  0.0  0
 JF6  CONST_15  O10   N9   C8   C7     0.00  0.0  0
 JF6  CONST_16  N9    O10  N11  C7     0.00  0.0  0
 JF6  CONST_17  O10   N11  C7   C8     0.00  0.0  0
 JF6  CONST_18  N11   O10  N9   C8     0.00  0.0  0
 JF6  CONST_19  N9    C8   C7   N11    0.00  0.0  0
 JF6  CONST_20  N12   C8   C7   C4     0.00  0.0  0
 JF6  CONST_21  N12   C8   C7   N11  180.00  0.0  0
 JF6  CONST_22  O10   N9   C8   N12  180.00  0.0  0
 JF6  CONST_23  H3    C3   C2   C1   180.00  0.0  0
 JF6  CONST_24  H5    C5   C6   C1   180.00  0.0  0
 JF6  CONST_25  H6    C6   C1   C2   180.00  0.0  0
 JF6  CONST_26  H2    C2   C1   C6   180.00  0.0  0
 JF6  CONST_27  H1    C1   C2   C3   180.00  0.0  0
 JF6  CONST_29  H122  N12  C8   C7   180.00  0.0  0

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
 JF6  plan-1  C4    0.020
 JF6  plan-1  C7    0.020
 JF6  plan-1  C8    0.020
 JF6  plan-1  N11   0.020
 JF6  plan-1  N9    0.020
 JF6  plan-1  N12   0.020
 JF6  plan-1  O10   0.020
 JF6  plan-2  C1    0.020
 JF6  plan-2  C2    0.020
 JF6  plan-2  C6    0.020
 JF6  plan-2  C3    0.020
 JF6  plan-2  C5    0.020
 JF6  plan-2  C4    0.020
 JF6  plan-2  C7    0.020
 JF6  plan-2  H1    0.020
 JF6  plan-2  H2    0.020
 JF6  plan-2  H6    0.020
 JF6  plan-2  H3    0.020
 JF6  plan-2  H5    0.020
 JF6  plan-3  C8    0.020
 JF6  plan-3  N12   0.020
 JF6  plan-3  H121  0.020
 JF6  plan-3  H122  0.020

