# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 15:58:45 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [nH]1cc(cn1)c2cn3c(cn2)ncc3c4ccccc4
#
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
 4UB  4UB  3-phenyl-6-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazine  ligand  31  20  .  2022-07-23  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_4UB
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
 4UB  C1   C  CR16  0  -0.301  -3.7444  -0.3170  -0.7063
 4UB  C2   C  CR16  0  -0.239  -4.5270  -1.4612  -0.7333
 4UB  C3   C  CR16  0  -0.259  -4.1736  -2.5677   0.0281
 4UB  C4   C  CR16  0  -0.239  -3.0403  -2.5176   0.8291
 4UB  C5   C  CR16  0  -0.316  -2.2626  -1.3700   0.8689
 4UB  C8   C  CR15  0  -0.130   2.8525  -1.8826  -0.3039
 4UB  N9   N  N     0  -0.258   4.0598  -2.4042  -0.3806
 4UB  N10  N  NR15  0  -0.424   4.8868  -1.3695  -0.2861
 4UB  C12  C  CR15  0   0.032   4.2563  -0.1964  -0.1516
 4UB  C13  C  CR5   0  -0.137   2.9042  -0.4795  -0.1565
 4UB  C14  C  CR6   0   0.121   1.8195   0.4831  -0.0322
 4UB  C15  C  CR16  0  -0.021   0.5149   0.0885  -0.0154
 4UB  C17  C  CR56  0   0.438  -0.1159   2.3804   0.1763
 4UB  N18  N  N     0  -0.449  -1.1900   3.1458   0.2419
 4UB  C19  C  CR15  0  -0.235  -2.2284   2.2922   0.2118
 4UB  C20  C  CR5   0   0.277  -1.8192   0.9724   0.1324
 4UB  CAO  C  CR6   0   0.064  -2.6018  -0.2583   0.0939
 4UB  NAT  N  N     0  -0.537  -0.4536   1.0430   0.1077
 4UB  C22  C  CR16  0  -0.139   1.2562   2.6996   0.1611
 4UB  N23  N  N     0  -0.407   2.1832   1.7963   0.0673
 4UB  H1   H  HCR6  0   0.258  -4.0134   0.5339  -1.3196
 4UB  H2   H  HCR6  0   0.263  -5.4092  -1.4912  -1.3591
 4UB  H3   H  HCR6  0   0.262  -4.7793  -3.4638  -0.0018
 4UB  H4   H  HCR6  0   0.263  -2.7645  -3.3705   1.4353
 4UB  H5   H  HCR6  0   0.273  -1.4049  -1.3343   1.5290
 4UB  H10  H  HNR5  0   0.425   5.8827  -1.5190  -0.3182
 4UB  H12  H  HCR5  0   0.293   4.7898   0.7347  -0.0619
 4UB  H15  H  HCR6  0   0.308   0.1941  -0.9379  -0.1040
 4UB  H22  H  HCR6  0   0.286   1.5497   3.7416   0.2279
 4UB  H19  H  HCR5  0   0.273  -3.2512   2.6357   0.2659
 4UB  H8   H  HCR5  0   0.258   1.9846  -2.5229  -0.3581

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
 4UB  C1   C2   aromatic  1.386  0.020  1.386
 4UB  C1   CAO  aromatic  1.396  0.020  1.396
 4UB  C2   C3   aromatic  1.389  0.020  1.389
 4UB  C3   C4   aromatic  1.389  0.020  1.389
 4UB  C4   C5   aromatic  1.387  0.020  1.387
 4UB  C5   CAO  aromatic  1.397  0.020  1.397
 4UB  C8   N9   aromatic  1.317  0.020  1.317
 4UB  C8   C13  aromatic  1.412  0.020  1.412
 4UB  N9   N10  aromatic  1.328  0.020  1.328
 4UB  N10  C12  aromatic  1.339  0.020  1.339
 4UB  C12  C13  aromatic  1.381  0.020  1.381
 4UB  C13  C14  single    1.456  0.020  1.456
 4UB  C14  C15  aromatic  1.363  0.020  1.363
 4UB  C14  N23  aromatic  1.366  0.020  1.366
 4UB  C15  NAT  aromatic  1.365  0.020  1.365
 4UB  C17  N18  aromatic  1.321  0.020  1.321
 4UB  C17  C22  aromatic  1.409  0.020  1.409
 4UB  C17  NAT  aromatic  1.381  0.020  1.381
 4UB  N18  C19  aromatic  1.345  0.020  1.345
 4UB  C19  C20  aromatic  1.384  0.020  1.384
 4UB  C20  CAO  single    1.459  0.020  1.459
 4UB  C20  NAT  aromatic  1.368  0.020  1.368
 4UB  C22  N23  aromatic  1.298  0.020  1.298
 4UB  C1   H1   single    0.930  0.020  1.080
 4UB  C2   H2   single    0.930  0.020  1.080
 4UB  C3   H3   single    0.930  0.020  1.080
 4UB  C4   H4   single    0.930  0.020  1.080
 4UB  C5   H5   single    0.930  0.020  1.080
 4UB  C8   H8   single    0.930  0.020  1.080
 4UB  N10  H10  single    0.860  0.020  1.020
 4UB  C12  H12  single    0.930  0.020  1.080
 4UB  C15  H15  single    0.930  0.020  1.080
 4UB  C22  H22  single    0.930  0.020  1.080
 4UB  C19  H19  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
 4UB  H1   C1   CAO  119.66  3.000
 4UB  H1   C1   C2   119.82  3.000
 4UB  CAO  C1   C2   120.51  3.000
 4UB  H2   C2   C3   120.15  3.000
 4UB  H2   C2   C1   119.63  3.000
 4UB  C3   C2   C1   120.21  3.000
 4UB  H3   C3   C4   120.17  3.000
 4UB  H3   C3   C2   120.15  3.000
 4UB  C4   C3   C2   119.68  3.000
 4UB  H4   C4   C5   119.55  3.000
 4UB  H4   C4   C3   120.18  3.000
 4UB  C5   C4   C3   120.27  3.000
 4UB  H5   C5   CAO  120.28  3.000
 4UB  H5   C5   C4   119.27  3.000
 4UB  CAO  C5   C4   120.42  3.000
 4UB  H8   C8   C13  128.61  3.000
 4UB  H8   C8   N9   119.92  3.000
 4UB  C13  C8   N9   111.47  3.000
 4UB  N10  N9   C8   104.96  3.000
 4UB  H10  N10  C12  126.79  3.000
 4UB  H10  N10  N9   119.84  3.000
 4UB  C12  N10  N9   113.37  3.000
 4UB  H12  C12  C13  131.48  3.000
 4UB  H12  C12  N10  122.20  3.000
 4UB  C13  C12  N10  106.32  3.000
 4UB  C14  C13  C12  126.41  3.000
 4UB  C14  C13  C8   129.71  3.000
 4UB  C12  C13  C8   103.88  3.000
 4UB  N23  C14  C15  122.15  3.000
 4UB  N23  C14  C13  116.33  3.000
 4UB  C15  C14  C13  121.52  3.000
 4UB  H15  C15  NAT  117.48  3.000
 4UB  H15  C15  C14  123.98  3.000
 4UB  NAT  C15  C14  118.53  3.000
 4UB  C22  C17  NAT  117.19  3.000
 4UB  NAT  C17  N18  111.40  3.000
 4UB  C22  C17  N18  131.40  3.000
 4UB  C19  N18  C17  105.01  3.000
 4UB  H19  C19  C20  125.88  3.000
 4UB  H19  C19  N18  121.88  3.000
 4UB  C20  C19  N18  112.23  3.000
 4UB  NAT  C20  CAO  125.36  3.000
 4UB  NAT  C20  C19  104.30  3.000
 4UB  CAO  C20  C19  130.34  3.000
 4UB  C20  CAO  C5   121.76  3.000
 4UB  C20  CAO  C1   119.31  3.000
 4UB  C5   CAO  C1   118.90  3.000
 4UB  C20  NAT  C17  107.05  3.000
 4UB  C20  NAT  C15  132.36  3.000
 4UB  C17  NAT  C15  120.53  3.000
 4UB  H22  C22  N23  118.67  3.000
 4UB  H22  C22  C17  118.73  3.000
 4UB  N23  C22  C17  122.60  3.000
 4UB  C22  N23  C14  118.95  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
 4UB  CONST_01  C4   C3   C2   C1     0.00  0.0  0
 4UB  CONST_02  C4   C5   CAO  C1     0.00  0.0  0
 4UB  CONST_05  C5   CAO  C1   C2     0.00  0.0  0
 4UB  CONST_06  C20  CAO  C1   C2   180.00  0.0  0
 4UB  CONST_07  C5   C4   C3   C2     0.00  0.0  0
 4UB  CONST_08  CAO  C1   C2   C3     0.00  0.0  0
 4UB  CONST_09  CAO  C5   C4   C3     0.00  0.0  0
 4UB  CONST_10  C20  CAO  C5   C4   180.00  0.0  0
 4UB  CONST_13  C12  N10  N9   C8     0.00  0.0  0
 4UB  CONST_14  N10  C12  C13  C8     0.00  0.0  0
 4UB  CONST_15  C15  C14  C13  C8     0.00  0.0  0
 4UB  CONST_16  N23  C14  C13  C8   180.00  0.0  0
 4UB  CONST_17  C12  C13  C8   N9     0.00  0.0  0
 4UB  CONST_18  C14  C13  C8   N9   180.00  0.0  0
 4UB  CONST_19  C13  C12  N10  N9     0.00  0.0  0
 4UB  CONST_20  C13  C8   N9   N10    0.00  0.0  0
 4UB  CONST_21  C14  C13  C12  N10  180.00  0.0  0
 4UB  CONST_22  C15  C14  C13  C12  180.00  0.0  0
 4UB  CONST_23  N23  C14  C13  C12    0.00  0.0  0
 4UB  CONST_24  NAT  C15  C14  C13  180.00  0.0  0
 4UB  CONST_25  C22  N23  C14  C13  180.00  0.0  0
 4UB  CONST_26  C17  NAT  C15  C14    0.00  0.0  0
 4UB  CONST_27  C20  NAT  C15  C14  180.00  0.0  0
 4UB  CONST_28  C17  C22  N23  C14    0.00  0.0  0
 4UB  CONST_29  C22  N23  C14  C15    0.00  0.0  0
 4UB  CONST_30  N18  C17  NAT  C15  180.00  0.0  0
 4UB  CONST_31  C22  C17  NAT  C15    0.00  0.0  0
 4UB  CONST_32  C19  C20  NAT  C15  180.00  0.0  0
 4UB  CONST_33  CAO  C20  NAT  C15    0.00  0.0  0
 4UB  CONST_34  C20  C19  N18  C17    0.00  0.0  0
 4UB  CONST_35  C19  C20  NAT  C17    0.00  0.0  0
 4UB  CONST_36  CAO  C20  NAT  C17  180.00  0.0  0
 4UB  CONST_37  N23  C22  C17  N18  180.00  0.0  0
 4UB  CONST_38  C20  NAT  C17  N18    0.00  0.0  0
 4UB  CONST_39  CAO  C20  C19  N18  180.00  0.0  0
 4UB  CONST_40  NAT  C20  C19  N18    0.00  0.0  0
 4UB  CONST_41  C22  C17  N18  C19  180.00  0.0  0
 4UB  CONST_42  NAT  C17  N18  C19    0.00  0.0  0
 4UB  CONST_43  C22  C17  NAT  C20  180.00  0.0  0
 4UB  CONST_44  N23  C14  C15  NAT    0.00  0.0  0
 4UB  CONST_45  N23  C22  C17  NAT    0.00  0.0  0
 4UB  CONST_46  H3   C3   C2   C1   180.00  0.0  0
 4UB  CONST_47  H5   C5   CAO  C1   180.00  0.0  0
 4UB  CONST_48  H4   C4   C3   C2   180.00  0.0  0
 4UB  CONST_49  H1   C1   C2   C3   180.00  0.0  0
 4UB  CONST_50  H2   C2   C3   C4   180.00  0.0  0
 4UB  CONST_51  H10  N10  N9   C8   180.00  0.0  0
 4UB  CONST_52  H12  C12  C13  C8   180.00  0.0  0
 4UB  CONST_53  H8   C8   N9   N10  180.00  0.0  0
 4UB  CONST_54  H15  C15  C14  C13    0.00  0.0  0
 4UB  CONST_55  H22  C22  N23  C14  180.00  0.0  0
 4UB  CONST_56  H19  C19  N18  C17  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
 4UB  plan-1  C8   0.020
 4UB  plan-1  N9   0.020
 4UB  plan-1  N10  0.020
 4UB  plan-1  C12  0.020
 4UB  plan-1  C13  0.020
 4UB  plan-1  C14  0.020
 4UB  plan-1  H10  0.020
 4UB  plan-1  H12  0.020
 4UB  plan-1  H8   0.020
 4UB  plan-2  C1   0.020
 4UB  plan-2  C2   0.020
 4UB  plan-2  C3   0.020
 4UB  plan-2  C4   0.020
 4UB  plan-2  C5   0.020
 4UB  plan-2  C20  0.020
 4UB  plan-2  CAO  0.020
 4UB  plan-2  H1   0.020
 4UB  plan-2  H2   0.020
 4UB  plan-2  H3   0.020
 4UB  plan-2  H4   0.020
 4UB  plan-2  H5   0.020
 4UB  plan-3  C13  0.020
 4UB  plan-3  C14  0.020
 4UB  plan-3  C15  0.020
 4UB  plan-3  C17  0.020
 4UB  plan-3  N18  0.020
 4UB  plan-3  C19  0.020
 4UB  plan-3  C20  0.020
 4UB  plan-3  CAO  0.020
 4UB  plan-3  NAT  0.020
 4UB  plan-3  C22  0.020
 4UB  plan-3  N23  0.020
 4UB  plan-3  H15  0.020
 4UB  plan-3  H22  0.020
 4UB  plan-3  H19  0.020

