# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 21:16:54 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 1',3'-dimethyl-1H,1'H-3,4'-bipyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(c(C)n1)c2cc[nH]n2
#
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
 2F6  2F6  1',3'-dimethyl-1H,1'H-3,4'-bipyrazole  ligand  22  12  .  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_2F6
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
 2F6  N3   N  N     0  -0.306   2.2674  -0.7985   0.0138
 2F6  C5   C  CH3   0  -0.505   3.6583   1.1632   0.0253
 2F6  C6   C  CR15  0   0.014   1.1627   1.1236   0.0299
 2F6  C7   C  CR5   0  -0.175   0.2138   0.1205   0.0277
 2F6  C8   C  CR5   0   0.211  -1.2273   0.2923   0.0303
 2F6  C10  C  CR15  0   0.014  -3.2701   1.1184  -0.0614
 2F6  C1   C  CH3   0  -0.732   0.4936  -2.4822   0.0087
 2F6  C2   C  CR5   0   0.267   0.9744  -1.0732   0.0180
 2F6  N4   N  NR5   0  -0.272   2.3634   0.5287   0.0225
 2F6  C9   C  CR15  0  -0.537  -1.9516   1.4925  -0.1495
 2F6  N11  N  NR15  0  -0.419  -3.2727  -0.2060   0.1528
 2F6  N13  N  N     0  -0.310  -2.0532  -0.7288   0.2141
 2F6  H1   H  HCH3  0   0.258   4.2272   0.8607   0.9024
 2F6  H2   H  HCH3  0   0.258   4.2159   0.8965  -0.8707
 2F6  H3   H  HCH3  0   0.257   3.5219   2.2404   0.0480
 2F6  H4   H  HCR5  0   0.286   1.0628   2.1975   0.0400
 2F6  H5   H  HCR5  0   0.290  -4.1823   1.6867  -0.1378
 2F6  H6   H  HCH3  0   0.241  -0.0239  -2.7338   0.9350
 2F6  H7   H  HCH3  0   0.241  -0.2136  -2.6560  -0.8022
 2F6  H8   H  HCH3  0   0.241   1.3316  -3.1673  -0.1100
 2F6  H9   H  HCR5  0   0.257  -1.5671   2.4831  -0.3273
 2F6  H10  H  HNR5  0   0.419  -4.0772  -0.7997   0.2727

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
 2F6  C5   N4   single    1.442  0.020  1.442
 2F6  C6   N4   aromatic  1.340  0.020  1.340
 2F6  C6   C7   aromatic  1.381  0.020  1.381
 2F6  N4   N3   aromatic  1.331  0.020  1.331
 2F6  C9   C10  aromatic  1.373  0.020  1.373
 2F6  C9   C8   aromatic  1.413  0.020  1.413
 2F6  C7   C8   single    1.451  0.020  1.451
 2F6  C7   C2   aromatic  1.415  0.020  1.415
 2F6  N3   C2   aromatic  1.322  0.020  1.322
 2F6  C10  N11  aromatic  1.342  0.020  1.342
 2F6  C8   N13  aromatic  1.326  0.020  1.326
 2F6  C2   C1   single    1.489  0.020  1.489
 2F6  N11  N13  aromatic  1.328  0.020  1.328
 2F6  C5   H1   single    0.970  0.020  1.090
 2F6  C5   H2   single    0.970  0.020  1.090
 2F6  C5   H3   single    0.970  0.020  1.090
 2F6  C6   H4   single    0.930  0.020  1.080
 2F6  C10  H5   single    0.930  0.020  1.080
 2F6  C1   H6   single    0.970  0.020  1.090
 2F6  C1   H7   single    0.970  0.020  1.090
 2F6  C1   H8   single    0.970  0.020  1.090
 2F6  C9   H9   single    0.930  0.020  1.080
 2F6  N11  H10  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
 2F6  N4   N3   C2   106.12  3.000
 2F6  H3   C5   H2   108.94  3.000
 2F6  H3   C5   H1   108.93  3.000
 2F6  H2   C5   H1   109.12  3.000
 2F6  H3   C5   N4   108.89  3.000
 2F6  H2   C5   N4   110.53  3.000
 2F6  H1   C5   N4   110.41  3.000
 2F6  H4   C6   N4   121.68  3.000
 2F6  H4   C6   C7   131.27  3.000
 2F6  N4   C6   C7   107.06  3.000
 2F6  C2   C7   C8   129.30  3.000
 2F6  C2   C7   C6   104.08  3.000
 2F6  C8   C7   C6   126.61  3.000
 2F6  N13  C8   C9   110.63  3.000
 2F6  N13  C8   C7   121.84  3.000
 2F6  C9   C8   C7   127.53  3.000
 2F6  H5   C10  N11  122.03  3.000
 2F6  H5   C10  C9   131.65  3.000
 2F6  N11  C10  C9   106.32  3.000
 2F6  H8   C1   H7   108.53  3.000
 2F6  H8   C1   H6   108.22  3.000
 2F6  H7   C1   H6   106.70  3.000
 2F6  H8   C1   C2   110.34  3.000
 2F6  H7   C1   C2   111.41  3.000
 2F6  H6   C1   C2   111.49  3.000
 2F6  C1   C2   C7   128.66  3.000
 2F6  C1   C2   N3   120.83  3.000
 2F6  C7   C2   N3   110.51  3.000
 2F6  C6   N4   C5   127.54  3.000
 2F6  C6   N4   N3   112.22  3.000
 2F6  C5   N4   N3   120.24  3.000
 2F6  H9   C9   C10  127.14  3.000
 2F6  H9   C9   C8   128.24  3.000
 2F6  C10  C9   C8   104.62  3.000
 2F6  H10  N11  N13  119.73  3.000
 2F6  H10  N11  C10  127.06  3.000
 2F6  N13  N11  C10  113.21  3.000
 2F6  N11  N13  C8   105.21  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
 2F6  CONST_01  C7   C6   N4   N3     0.00   0.0  0
 2F6  CONST_02  C6   C7   C2   N3     0.00   0.0  0
 2F6  CONST_03  C8   C7   C2   N3   180.00   0.0  0
 2F6  CONST_04  C2   N3   N4   C6     0.00   0.0  0
 2F6  CONST_05  C9   C8   C7   C6     0.00   0.0  0
 2F6  CONST_06  N13  C8   C7   C6   180.00   0.0  0
 2F6  CONST_07  C10  C9   C8   C7   180.00   0.0  0
 2F6  CONST_08  N11  N13  C8   C7   180.00   0.0  0
 2F6  CONST_09  N4   N3   C2   C7     0.00   0.0  0
 2F6  CONST_10  N11  C10  C9   C8     0.00   0.0  0
 2F6  CONST_11  N4   C6   C7   C8   180.00   0.0  0
 2F6  CONST_12  C10  N11  N13  C8     0.00   0.0  0
 2F6  CONST_13  N13  C8   C9   C10    0.00   0.0  0
 2F6  CONST_14  N4   C6   C7   C2     0.00   0.0  0
 2F6  CONST_15  C9   C8   C7   C2   180.00   0.0  0
 2F6  CONST_16  N13  C8   C7   C2     0.00   0.0  0
 2F6  CONST_17  N13  N11  C10  C9     0.00   0.0  0
 2F6  CONST_18  N11  N13  C8   C9     0.00   0.0  0
 2F6  CONST_19  C7   C6   N4   C5   180.00   0.0  0
 2F6  CONST_20  C2   N3   N4   C5   180.00   0.0  0
 2F6  CONST_21  C1   C2   C7   C6   180.00   0.0  0
 2F6  CONST_22  C1   C2   C7   C8     0.00   0.0  0
 2F6  CONST_23  N4   N3   C2   C1   180.00   0.0  0
 2F6  CONST_24  H4   C6   N4   N3   180.00   0.0  0
 2F6  CONST_25  H9   C9   C8   C7     0.00   0.0  0
 2F6  CONST_26  H5   C10  C9   C8   180.00   0.0  0
 2F6  CONST_27  H10  N11  N13  C8   180.00   0.0  0
 2F6  Var_01    H1   C5   N4   N3   -59.59  30.0  2
 2F6  Var_02    H6   C1   C2   N3   114.16  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
 2F6  plan-1  N3   0.020
 2F6  plan-1  C5   0.020
 2F6  plan-1  C6   0.020
 2F6  plan-1  C7   0.020
 2F6  plan-1  C8   0.020
 2F6  plan-1  C1   0.020
 2F6  plan-1  C2   0.020
 2F6  plan-1  N4   0.020
 2F6  plan-1  H4   0.020
 2F6  plan-2  C7   0.020
 2F6  plan-2  C8   0.020
 2F6  plan-2  C10  0.020
 2F6  plan-2  C9   0.020
 2F6  plan-2  N11  0.020
 2F6  plan-2  N13  0.020
 2F6  plan-2  H5   0.020
 2F6  plan-2  H9   0.020
 2F6  plan-2  H10  0.020

