# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 17:52:36 2022
#   Inital geometry file: a 102 line input string
#   Ligand name: 3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N#Cc1cccc(c1)c2ccc3nc(cn3c2)c4ccccc4
#
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
 R2Q  R2Q  3-(2-phenylimidazo[1,2-a]pyridin-6-yl)benzenecarbonitrile  ligand  36  23  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_R2Q
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
 R2Q  C02   C  CR5   0   0.138  17.1249  -32.0287   -6.6808
 R2Q  C03   C  CR15  0  -0.109  17.6471  -33.2336   -7.0941
 R2Q  C05   C  CR16  0   0.024  17.3935  -34.4301   -9.2452
 R2Q  C06   C  CR6   0  -0.075  16.8187  -34.3880  -10.4802
 R2Q  C07   C  CR16  0  -0.182  16.0168  -33.2617  -10.8297
 R2Q  C08   C  CR16  0  -0.392  15.8129  -32.2436   -9.9499
 R2Q  C09   C  CR56  0   0.540  16.4080  -32.3056   -8.6736
 R2Q  C10   C  CR6   0   0.030  17.3069  -31.3747   -5.3841
 R2Q  C11   C  CR16  0  -0.335  18.1910  -31.8872   -4.4321
 R2Q  C12   C  CR16  0  -0.233  18.3530  -31.2593   -3.2073
 R2Q  C13   C  CR16  0  -0.265  17.6348  -30.1076   -2.9094
 R2Q  C14   C  CR16  0  -0.237  16.7542  -29.5901   -3.8499
 R2Q  C15   C  CR16  0  -0.300  16.5918  -30.2164   -5.0766
 R2Q  C16   C  CR6   0   0.099  17.0269  -35.4937  -11.4334
 R2Q  C17   C  CR16  0  -0.310  17.0444  -36.8139  -10.9951
 R2Q  C18   C  CR6   0   0.032  17.2542  -37.8494  -11.9027
 R2Q  C19   C  CR16  0  -0.250  17.4354  -37.5878  -13.2596
 R2Q  C20   C  CR16  0  -0.228  17.4059  -36.2745  -13.6959
 R2Q  C21   C  CR16  0  -0.286  17.2060  -35.2394  -12.7945
 R2Q  C22   C  CSP   0   0.050  17.2690  -39.1969  -11.4300
 R2Q  N01   N  N     0  -0.495  16.3660  -31.4681   -7.6595
 R2Q  N04   N  N     0  -0.518  17.1857  -33.4108   -8.3686
 R2Q  N23   N  NS    0  -0.244  17.2821  -40.2822  -11.0447
 R2Q  H151  H  HCR5  0   0.304  18.2751  -33.9638   -6.6121
 R2Q  H171  H  HCR6  0   0.309  18.0366  -35.2302   -8.9067
 R2Q  H101  H  HCR6  0   0.271  15.5445  -33.2289  -11.8024
 R2Q  H111  H  HCR6  0   0.280  15.1958  -31.3919  -10.1990
 R2Q  H191  H  HCR6  0   0.248  18.7648  -32.7808   -4.6452
 R2Q  H201  H  HCR6  0   0.256  19.0447  -31.6702   -2.4832
 R2Q  H211  H  HCR6  0   0.255  17.7616  -29.6181   -1.9528
 R2Q  H221  H  HCR6  0   0.255  16.1896  -28.6936   -3.6283
 R2Q  H231  H  HCR6  0   0.250  15.9026  -29.8062   -5.8028
 R2Q  H081  H  HCR6  0   0.283  16.8760  -37.0467   -9.9516
 R2Q  H041  H  HCR6  0   0.284  17.5933  -38.3991  -13.9571
 R2Q  H051  H  HCR6  0   0.277  17.5468  -36.0539  -14.7450
 R2Q  H061  H  HCR6  0   0.273  17.2058  -34.2190  -13.1570

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
 R2Q  C20  C19   aromatic  1.384  0.020  1.384
 R2Q  C20  C21   aromatic  1.387  0.020  1.387
 R2Q  C19  C18   aromatic  1.394  0.020  1.394
 R2Q  C21  C16   aromatic  1.396  0.020  1.396
 R2Q  C18  C22   single    1.428  0.020  1.428
 R2Q  C18  C17   aromatic  1.393  0.020  1.393
 R2Q  C22  N23   triple    1.152  0.020  1.152
 R2Q  C16  C17   aromatic  1.391  0.020  1.391
 R2Q  C16  C06   single    1.475  0.020  1.475
 R2Q  C07  C06   aromatic  1.426  0.020  1.426
 R2Q  C07  C08   aromatic  1.361  0.020  1.361
 R2Q  C06  C05   aromatic  1.363  0.020  1.363
 R2Q  C08  C09   aromatic  1.410  0.020  1.410
 R2Q  C05  N04   aromatic  1.360  0.020  1.360
 R2Q  C09  N04   aromatic  1.385  0.020  1.385
 R2Q  C09  N01   aromatic  1.316  0.020  1.316
 R2Q  N04  C03   aromatic  1.367  0.020  1.367
 R2Q  N01  C02   aromatic  1.359  0.020  1.359
 R2Q  C03  C02   aromatic  1.377  0.020  1.377
 R2Q  C02  C10   single    1.464  0.020  1.464
 R2Q  C10  C15   aromatic  1.396  0.020  1.396
 R2Q  C10  C11   aromatic  1.397  0.020  1.397
 R2Q  C15  C14   aromatic  1.387  0.020  1.387
 R2Q  C11  C12   aromatic  1.386  0.020  1.386
 R2Q  C14  C13   aromatic  1.388  0.020  1.388
 R2Q  C12  C13   aromatic  1.390  0.020  1.390
 R2Q  C03  H151  single    0.930  0.020  1.080
 R2Q  C05  H171  single    0.930  0.020  1.080
 R2Q  C07  H101  single    0.930  0.020  1.080
 R2Q  C08  H111  single    0.930  0.020  1.080
 R2Q  C11  H191  single    0.930  0.020  1.080
 R2Q  C12  H201  single    0.930  0.020  1.080
 R2Q  C13  H211  single    0.930  0.020  1.080
 R2Q  C14  H221  single    0.930  0.020  1.080
 R2Q  C15  H231  single    0.930  0.020  1.080
 R2Q  C17  H081  single    0.930  0.020  1.080
 R2Q  C19  H041  single    0.930  0.020  1.080
 R2Q  C20  H051  single    0.930  0.020  1.080
 R2Q  C21  H061  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
 R2Q  N01   C02  C10  121.53  3.000
 R2Q  C10   C02  C03  127.58  3.000
 R2Q  N01   C02  C03  110.89  3.000
 R2Q  H151  C03  N04  121.75  3.000
 R2Q  H151  C03  C02  132.86  3.000
 R2Q  N04   C03  C02  105.39  3.000
 R2Q  H171  C05  N04  116.34  3.000
 R2Q  H171  C05  C06  123.89  3.000
 R2Q  N04   C05  C06  119.76  3.000
 R2Q  C16   C06  C07  120.88  3.000
 R2Q  C07   C06  C05  118.92  3.000
 R2Q  C16   C06  C05  120.20  3.000
 R2Q  H101  C07  C08  119.55  3.000
 R2Q  H101  C07  C06  119.32  3.000
 R2Q  C08   C07  C06  121.11  3.000
 R2Q  H111  C08  C09  118.97  3.000
 R2Q  H111  C08  C07  121.74  3.000
 R2Q  C09   C08  C07  119.29  3.000
 R2Q  N04   C09  N01  110.86  3.000
 R2Q  N01   C09  C08  131.02  3.000
 R2Q  N04   C09  C08  118.12  3.000
 R2Q  C15   C10  C11  118.60  3.000
 R2Q  C11   C10  C02  121.24  3.000
 R2Q  C15   C10  C02  120.16  3.000
 R2Q  H191  C11  C12  119.06  3.000
 R2Q  H191  C11  C10  120.26  3.000
 R2Q  C12   C11  C10  120.67  3.000
 R2Q  H201  C12  C13  120.10  3.000
 R2Q  H201  C12  C11  119.60  3.000
 R2Q  C13   C12  C11  120.30  3.000
 R2Q  H211  C13  C14  120.31  3.000
 R2Q  H211  C13  C12  120.26  3.000
 R2Q  C14   C13  C12  119.44  3.000
 R2Q  H221  C14  C15  119.60  3.000
 R2Q  H221  C14  C13  120.06  3.000
 R2Q  C15   C14  C13  120.34  3.000
 R2Q  H231  C15  C14  119.81  3.000
 R2Q  H231  C15  C10  119.55  3.000
 R2Q  C14   C15  C10  120.64  3.000
 R2Q  C21   C16  C17  118.58  3.000
 R2Q  C17   C16  C06  120.64  3.000
 R2Q  C21   C16  C06  120.78  3.000
 R2Q  H081  C17  C18  119.46  3.000
 R2Q  H081  C17  C16  120.39  3.000
 R2Q  C18   C17  C16  120.14  3.000
 R2Q  C22   C18  C19  119.87  3.000
 R2Q  C22   C18  C17  119.17  3.000
 R2Q  C19   C18  C17  120.96  3.000
 R2Q  H041  C19  C20  120.77  3.000
 R2Q  H041  C19  C18  120.40  3.000
 R2Q  C20   C19  C18  118.82  3.000
 R2Q  H051  C20  C21  119.80  3.000
 R2Q  H051  C20  C19  119.78  3.000
 R2Q  C21   C20  C19  120.42  3.000
 R2Q  H061  C21  C20  119.06  3.000
 R2Q  H061  C21  C16  119.86  3.000
 R2Q  C20   C21  C16  121.07  3.000
 R2Q  N23   C22  C18  180.00  3.000
 R2Q  C09   N01  C02  105.94  3.000
 R2Q  C09   N04  C05  122.80  3.000
 R2Q  C09   N04  C03  106.93  3.000
 R2Q  C05   N04  C03  130.27  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
 R2Q  CONST_01  C08   C09  N01  C02  180.00  0.0  0
 R2Q  CONST_02  N04   C09  N01  C02    0.00  0.0  0
 R2Q  CONST_03  C05   N04  C03  C02  180.00  0.0  0
 R2Q  CONST_04  C09   N04  C03  C02    0.00  0.0  0
 R2Q  CONST_05  C14   C15  C10  C02  180.00  0.0  0
 R2Q  CONST_06  C12   C11  C10  C02  180.00  0.0  0
 R2Q  CONST_07  C06   C05  N04  C03  180.00  0.0  0
 R2Q  CONST_08  C08   C09  N04  C03  180.00  0.0  0
 R2Q  CONST_09  N01   C09  N04  C03    0.00  0.0  0
 R2Q  CONST_10  C09   N01  C02  C03    0.00  0.0  0
 R2Q  CONST_11  C15   C10  C02  C03  180.00  0.0  0
 R2Q  CONST_12  C11   C10  C02  C03    0.00  0.0  0
 R2Q  CONST_15  C08   C07  C06  C05    0.00  0.0  0
 R2Q  CONST_16  C08   C09  N04  C05    0.00  0.0  0
 R2Q  CONST_17  N01   C09  N04  C05  180.00  0.0  0
 R2Q  CONST_18  C20   C21  C16  C06  180.00  0.0  0
 R2Q  CONST_19  C18   C17  C16  C06  180.00  0.0  0
 R2Q  CONST_20  C09   C08  C07  C06    0.00  0.0  0
 R2Q  CONST_21  C09   N04  C05  C06    0.00  0.0  0
 R2Q  CONST_24  N04   C05  C06  C07    0.00  0.0  0
 R2Q  CONST_25  N04   C09  C08  C07    0.00  0.0  0
 R2Q  CONST_26  N01   C09  C08  C07  180.00  0.0  0
 R2Q  CONST_27  C16   C06  C07  C08  180.00  0.0  0
 R2Q  CONST_28  C10   C02  N01  C09  180.00  0.0  0
 R2Q  CONST_29  N04   C03  C02  C10  180.00  0.0  0
 R2Q  CONST_30  C13   C14  C15  C10    0.00  0.0  0
 R2Q  CONST_31  C13   C12  C11  C10    0.00  0.0  0
 R2Q  CONST_32  N01   C02  C10  C11  180.00  0.0  0
 R2Q  CONST_33  C14   C15  C10  C11    0.00  0.0  0
 R2Q  CONST_34  C14   C13  C12  C11    0.00  0.0  0
 R2Q  CONST_35  C15   C10  C11  C12    0.00  0.0  0
 R2Q  CONST_36  C15   C14  C13  C12    0.00  0.0  0
 R2Q  CONST_37  N01   C02  C10  C15    0.00  0.0  0
 R2Q  CONST_38  C19   C20  C21  C16    0.00  0.0  0
 R2Q  CONST_39  C19   C18  C17  C16    0.00  0.0  0
 R2Q  CONST_40  N04   C05  C06  C16  180.00  0.0  0
 R2Q  CONST_41  C20   C19  C18  C17    0.00  0.0  0
 R2Q  CONST_42  C20   C21  C16  C17    0.00  0.0  0
 R2Q  CONST_43  C21   C20  C19  C18    0.00  0.0  0
 R2Q  CONST_44  C21   C16  C17  C18    0.00  0.0  0
 R2Q  CONST_45  N04   C03  C02  N01    0.00  0.0  0
 R2Q  CONST_46  C22   C18  C17  C16  180.00  0.0  0
 R2Q  CONST_47  C22   C18  C19  C20  180.00  0.0  0
 R2Q  CONST_48  H231  C15  C10  C02    0.00  0.0  0
 R2Q  CONST_49  H191  C11  C10  C02    0.00  0.0  0
 R2Q  CONST_50  H171  C05  N04  C03    0.00  0.0  0
 R2Q  CONST_51  H101  C07  C06  C05  180.00  0.0  0
 R2Q  CONST_52  H151  C03  N04  C05    0.00  0.0  0
 R2Q  CONST_53  H061  C21  C16  C06    0.00  0.0  0
 R2Q  CONST_54  H081  C17  C16  C06    0.00  0.0  0
 R2Q  CONST_55  H111  C08  C07  C06  180.00  0.0  0
 R2Q  CONST_56  H221  C14  C15  C10  180.00  0.0  0
 R2Q  CONST_57  H201  C12  C11  C10  180.00  0.0  0
 R2Q  CONST_58  H211  C13  C12  C11  180.00  0.0  0
 R2Q  CONST_59  H051  C20  C21  C16  180.00  0.0  0
 R2Q  CONST_60  H041  C19  C18  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
 R2Q  plan-1  C02   0.020
 R2Q  plan-1  C10   0.020
 R2Q  plan-1  C11   0.020
 R2Q  plan-1  C12   0.020
 R2Q  plan-1  C13   0.020
 R2Q  plan-1  C14   0.020
 R2Q  plan-1  C15   0.020
 R2Q  plan-1  H191  0.020
 R2Q  plan-1  H201  0.020
 R2Q  plan-1  H211  0.020
 R2Q  plan-1  H221  0.020
 R2Q  plan-1  H231  0.020
 R2Q  plan-2  C06   0.020
 R2Q  plan-2  C16   0.020
 R2Q  plan-2  C17   0.020
 R2Q  plan-2  C18   0.020
 R2Q  plan-2  C19   0.020
 R2Q  plan-2  C20   0.020
 R2Q  plan-2  C21   0.020
 R2Q  plan-2  C22   0.020
 R2Q  plan-2  N23   0.020
 R2Q  plan-2  H081  0.020
 R2Q  plan-2  H041  0.020
 R2Q  plan-2  H051  0.020
 R2Q  plan-2  H061  0.020
 R2Q  plan-3  C02   0.020
 R2Q  plan-3  C03   0.020
 R2Q  plan-3  C05   0.020
 R2Q  plan-3  C06   0.020
 R2Q  plan-3  C07   0.020
 R2Q  plan-3  C08   0.020
 R2Q  plan-3  C09   0.020
 R2Q  plan-3  C10   0.020
 R2Q  plan-3  C16   0.020
 R2Q  plan-3  N01   0.020
 R2Q  plan-3  N04   0.020
 R2Q  plan-3  H151  0.020
 R2Q  plan-3  H171  0.020
 R2Q  plan-3  H101  0.020
 R2Q  plan-3  H111  0.020

