# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:11:54 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: 3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1F)c2cn3ccnc3nn2
#
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
 47B  47B  3-(3,4-difluorophenyl)imidazo[2,1-c][1,2,4]triazine  ligand  23  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_47B
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
 47B  C4   C  CR16  0  -0.437  -1.6711   0.8945   0.0138
 47B  C5   C  CR6   0   0.450  -3.0355   0.7155   0.0223
 47B  C6   C  CR6   0   0.143   0.6386  -0.0014   0.0066
 47B  N1   N  N     0  -0.252   2.2851   1.6090   0.0268
 47B  C7   C  CR56  0   0.590   3.2095   0.6463   0.0030
 47B  C8   C  CR15  0  -0.137   5.0005  -0.4684  -0.0295
 47B  N2   N  N     0  -0.445   4.5172   0.7882  -0.0025
 47B  C9   C  CR15  0  -0.064   3.9982  -1.4139  -0.0414
 47B  C10  C  CR16  0   0.112   1.5421  -1.0267  -0.0194
 47B  N3   N  N     0  -0.477   2.8482  -0.6961  -0.0205
 47B  F1   F  F     0  -0.298  -3.8474   1.7733   0.0248
 47B  C    C  CR6   0   0.402  -3.5868  -0.5548   0.0290
 47B  F    F  F     0  -0.290  -4.9097  -0.6987   0.0378
 47B  C3   C  CR6   0   0.061  -0.8206  -0.2124   0.0125
 47B  C2   C  CR16  0  -0.308  -1.3862  -1.4860   0.0194
 47B  C1   C  CR16  0  -0.371  -2.7603  -1.6583   0.0273
 47B  N    N  N     0  -0.261   1.0466   1.2977   0.0290
 47B  H1   H  HCR6  0   0.290  -1.2694   1.8983   0.0076
 47B  H2   H  HCR5  0   0.256   6.0602  -0.6673  -0.0402
 47B  H3   H  HCR5  0   0.282   4.0206  -2.4887  -0.0624
 47B  H4   H  HCR6  0   0.275   1.3027  -2.0776  -0.0414
 47B  H5   H  HCR6  0   0.219  -0.7682  -2.3731   0.0218
 47B  H6   H  HCR6  0   0.264  -3.1936  -2.6495   0.0344

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
 47B  F    C    single    1.331  0.020  1.331
 47B  C1   C    aromatic  1.379  0.020  1.379
 47B  C1   C2   aromatic  1.385  0.020  1.385
 47B  C    C5   aromatic  1.385  0.020  1.385
 47B  F1   C5   single    1.333  0.020  1.333
 47B  C5   C4   aromatic  1.376  0.020  1.376
 47B  C2   C3   aromatic  1.393  0.020  1.393
 47B  C4   C3   aromatic  1.396  0.020  1.396
 47B  C3   C6   single    1.474  0.020  1.474
 47B  C6   N    aromatic  1.362  0.020  1.362
 47B  C6   C10  aromatic  1.367  0.020  1.367
 47B  N    N1   aromatic  1.277  0.020  1.277
 47B  C10  N3   aromatic  1.347  0.020  1.347
 47B  N1   C7   aromatic  1.335  0.020  1.335
 47B  N3   C7   aromatic  1.390  0.020  1.390
 47B  N3   C9   aromatic  1.356  0.020  1.356
 47B  C7   N2   aromatic  1.315  0.020  1.315
 47B  C9   C8   aromatic  1.378  0.020  1.378
 47B  N2   C8   aromatic  1.347  0.020  1.347
 47B  C4   H1   single    0.930  0.020  1.080
 47B  C8   H2   single    0.930  0.020  1.080
 47B  C9   H3   single    0.930  0.020  1.080
 47B  C10  H4   single    0.930  0.020  1.080
 47B  C2   H5   single    0.930  0.020  1.080
 47B  C1   H6   single    0.930  0.020  1.080

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
 47B  H1   C4   C3   120.65  3.000
 47B  H1   C4   C5   119.29  3.000
 47B  C3   C4   C5   120.06  3.000
 47B  C    C5   F1   119.03  3.000
 47B  F1   C5   C4   120.03  3.000
 47B  C    C5   C4   120.93  3.000
 47B  N    C6   C3   115.65  3.000
 47B  N    C6   C10  121.19  3.000
 47B  C3   C6   C10  123.16  3.000
 47B  N    N1   C7   119.72  3.000
 47B  N3   C7   N2   111.25  3.000
 47B  N2   C7   N1   127.64  3.000
 47B  N3   C7   N1   121.11  3.000
 47B  H2   C8   C9   126.04  3.000
 47B  H2   C8   N2   121.67  3.000
 47B  C9   C8   N2   112.30  3.000
 47B  C8   N2   C7   104.85  3.000
 47B  H3   C9   N3   123.18  3.000
 47B  H3   C9   C8   132.13  3.000
 47B  N3   C9   C8   104.69  3.000
 47B  H4   C10  N3   117.03  3.000
 47B  H4   C10  C6   125.79  3.000
 47B  N3   C10  C6   117.18  3.000
 47B  C10  N3   C9   133.82  3.000
 47B  C9   N3   C7   106.92  3.000
 47B  C10  N3   C7   119.26  3.000
 47B  C1   C    F    120.62  3.000
 47B  C1   C    C5   119.71  3.000
 47B  F    C    C5   119.67  3.000
 47B  C2   C3   C6   122.17  3.000
 47B  C6   C3   C4   119.31  3.000
 47B  C2   C3   C4   118.52  3.000
 47B  H5   C2   C1   117.71  3.000
 47B  H5   C2   C3   121.19  3.000
 47B  C1   C2   C3   121.09  3.000
 47B  H6   C1   C2   120.76  3.000
 47B  H6   C1   C    119.56  3.000
 47B  C2   C1   C    119.68  3.000
 47B  N1   N    C6   121.54  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
 47B  CONST_01  C1   C    C5   C4     0.00  0.0  0
 47B  CONST_02  C1   C2   C3   C4     0.00  0.0  0
 47B  CONST_03  N    C6   C3   C4     0.00  0.0  0
 47B  CONST_04  C10  C6   C3   C4   180.00  0.0  0
 47B  CONST_05  C2   C1   C    C5     0.00  0.0  0
 47B  CONST_06  C2   C3   C4   C5     0.00  0.0  0
 47B  CONST_07  C6   C3   C4   C5   180.00  0.0  0
 47B  CONST_08  C1   C2   C3   C6   180.00  0.0  0
 47B  CONST_09  C7   N1   N    C6     0.00  0.0  0
 47B  CONST_10  C7   N3   C10  C6     0.00  0.0  0
 47B  CONST_11  C9   N3   C10  C6   180.00  0.0  0
 47B  CONST_12  C3   C6   N    N1   180.00  0.0  0
 47B  CONST_13  C10  C6   N    N1     0.00  0.0  0
 47B  CONST_14  C10  N3   C7   N1     0.00  0.0  0
 47B  CONST_15  C9   N3   C7   N1   180.00  0.0  0
 47B  CONST_16  C8   N2   C7   N1   180.00  0.0  0
 47B  CONST_17  C8   C9   N3   C7     0.00  0.0  0
 47B  CONST_18  C9   C8   N2   C7     0.00  0.0  0
 47B  CONST_19  C10  N3   C9   C8   180.00  0.0  0
 47B  CONST_20  N3   C7   N2   C8     0.00  0.0  0
 47B  CONST_21  N    N1   C7   N2   180.00  0.0  0
 47B  CONST_22  C10  N3   C7   N2   180.00  0.0  0
 47B  CONST_23  C9   N3   C7   N2     0.00  0.0  0
 47B  CONST_24  N3   C9   C8   N2     0.00  0.0  0
 47B  CONST_25  C2   C3   C6   C10    0.00  0.0  0
 47B  CONST_26  C3   C6   C10  N3   180.00  0.0  0
 47B  CONST_27  N    C6   C10  N3     0.00  0.0  0
 47B  CONST_28  N    N1   C7   N3     0.00  0.0  0
 47B  CONST_29  C3   C2   C1   C      0.00  0.0  0
 47B  CONST_30  C3   C4   C5   C      0.00  0.0  0
 47B  CONST_31  N    C6   C3   C2   180.00  0.0  0
 47B  CONST_32  F    C    C5   C4   180.00  0.0  0
 47B  CONST_33  C1   C    C5   F1   180.00  0.0  0
 47B  CONST_34  C3   C4   C5   F1   180.00  0.0  0
 47B  CONST_35  C2   C1   C    F    180.00  0.0  0
 47B  CONST_36  H5   C2   C3   C4   180.00  0.0  0
 47B  CONST_37  H6   C1   C    C5   180.00  0.0  0
 47B  CONST_38  H1   C4   C3   C6     0.00  0.0  0
 47B  CONST_39  H4   C10  N3   C7   180.00  0.0  0
 47B  CONST_40  H3   C9   N3   C7   180.00  0.0  0
 47B  CONST_41  H2   C8   N2   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
 47B  plan-1  C4   0.020
 47B  plan-1  C5   0.020
 47B  plan-1  C6   0.020
 47B  plan-1  F1   0.020
 47B  plan-1  C    0.020
 47B  plan-1  F    0.020
 47B  plan-1  C3   0.020
 47B  plan-1  C2   0.020
 47B  plan-1  C1   0.020
 47B  plan-1  H1   0.020
 47B  plan-1  H5   0.020
 47B  plan-1  H6   0.020
 47B  plan-2  C6   0.020
 47B  plan-2  N1   0.020
 47B  plan-2  C7   0.020
 47B  plan-2  C8   0.020
 47B  plan-2  N2   0.020
 47B  plan-2  C9   0.020
 47B  plan-2  C10  0.020
 47B  plan-2  N3   0.020
 47B  plan-2  C3   0.020
 47B  plan-2  N    0.020
 47B  plan-2  H2   0.020
 47B  plan-2  H3   0.020
 47B  plan-2  H4   0.020

