# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 02:44:58 2022
#   Inital geometry file: a 117 line input string
#   Ligand name: 4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(Nc2n3ccccc3nc2c4ccccc4)cc1C(O)=O
#
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
 TG7  TG7  '4-[(2-phenylimidazo[1,2-a]pyridin-3-yl)amino]benzene-1,2-dicarboxylic acid'  ligand  41  28  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TG7
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
 TG7  C10  C  CR5    0   0.141   5.0861  -17.6290  -30.9363
 TG7  C13  C  CR16   0  -0.236   5.9296  -14.7962  -28.5937
 TG7  C15  C  CR16   0  -0.239   4.8306  -16.5335  -27.3572
 TG7  C20  C  CR16   0  -0.150   4.5865  -20.8986  -33.9504
 TG7  C21  C  CR16   0  -0.399   4.6725  -19.7915  -34.8332
 TG7  C22  C  CR16   0   0.035   4.8317  -18.5369  -34.3406
 TG7  C24  C  CR16   0  -0.392   6.2470  -14.2737  -34.1543
 TG7  C04  C  CR6    0  -0.139   8.5796  -14.4363  -34.7527
 TG7  C05  C  CR16   0  -0.282   8.6209  -15.6383  -34.0504
 TG7  C06  C  CR16   0  -0.343   7.5117  -16.1728  -33.4129
 TG7  C07  C  CR6    0   0.364   6.2999  -15.4853  -33.4643
 TG7  C09  C  CR5    0   0.382   5.0755  -17.2100  -32.2519
 TG7  C11  C  CR6    0   0.038   5.2157  -16.8074  -29.7299
 TG7  C12  C  CR16   0  -0.325   5.8257  -15.5507  -29.7530
 TG7  C14  C  CR16   0  -0.264   5.4303  -15.2811  -27.3920
 TG7  C16  C  CR16   0  -0.300   4.7260  -17.2902  -28.5141
 TG7  C18  C  CR56   0   0.550   4.8255  -19.4089  -32.0954
 TG7  C19  C  CR16   0  -0.409   4.6601  -20.7150  -32.6006
 TG7  C25  C  CR6    0  -0.032   7.3638  -13.7380  -34.7859
 TG7  N08  N  NH1    0  -0.793   5.1565  -15.9685  -32.8436
 TG7  N17  N  N      0  -0.503   4.9231  -18.9737  -30.8530
 TG7  N23  N  N      0  -0.523   4.9083  -18.3645  -32.9922
 TG7  O01  O  O      0  -0.594   9.6314  -13.3291  -36.5531
 TG7  O03  O  OC    -1  -0.604  10.9206  -14.3563  -35.0526
 TG7  O27  O  O      0  -0.611   6.3857  -12.2816  -36.3589
 TG7  O28  O  OC    -1  -0.605   7.7992  -11.4311  -34.8495
 TG7  H1   H  HCR6   0   0.255   6.4087  -13.8262  -28.6300
 TG7  H2   H  HCR6   0   0.254   4.4404  -16.9229  -26.4256
 TG7  H3   H  HCR6   0   0.272   4.4605  -21.8929  -34.3563
 TG7  H4   H  HCR6   0   0.278   4.6116  -19.9333  -35.9022
 TG7  H5   H  HCR6   0   0.309   4.8994  -17.6490  -34.9520
 TG7  H6   H  HCR6   0   0.239   5.3046  -13.7356  -34.1870
 TG7  H7   H  HCR6   0   0.232   9.5537  -16.1863  -34.0083
 TG7  H8   H  HCR6   0   0.248   7.5918  -17.1144  -32.8830
 TG7  H9   H  HCR6   0   0.257   6.2360  -15.1606  -30.6741
 TG7  H10  H  HCR6   0   0.254   5.5118  -14.6897  -26.4893
 TG7  H11  H  HCR6   0   0.248   4.2553  -18.2640  -28.4795
 TG7  H12  H  HCR6   0   0.276   4.5943  -21.5393  -31.9042
 TG7  H13  H  HNH1   0   0.393   4.3081  -15.4334  -32.9492
 TG7  C02  C  C      0   0.365   9.8185  -13.9887  -35.5120
 TG7  C26  C  C      0   0.354   7.1883  -12.3592  -35.4097

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
 TG7  O01  C02  deloc     1.247  0.020  1.247
 TG7  O27  C26  deloc     1.246  0.020  1.246
 TG7  C02  C04  single    1.520  0.020  1.520
 TG7  C02  O03  deloc     1.249  0.020  1.249
 TG7  C21  C22  aromatic  1.357  0.020  1.357
 TG7  C21  C20  aromatic  1.419  0.020  1.419
 TG7  C22  N23  aromatic  1.362  0.020  1.362
 TG7  C04  C05  aromatic  1.393  0.020  1.393
 TG7  C04  C25  aromatic  1.402  0.020  1.402
 TG7  C26  C25  single    1.523  0.020  1.523
 TG7  C26  O28  deloc     1.244  0.020  1.244
 TG7  C05  C06  aromatic  1.386  0.020  1.386
 TG7  C25  C24  aromatic  1.390  0.020  1.390
 TG7  C06  C07  aromatic  1.394  0.020  1.394
 TG7  C24  C07  aromatic  1.395  0.020  1.395
 TG7  C20  C19  aromatic  1.364  0.020  1.364
 TG7  C07  N08  single    1.388  0.020  1.388
 TG7  N08  C09  single    1.378  0.020  1.378
 TG7  N23  C09  aromatic  1.382  0.020  1.382
 TG7  N23  C18  aromatic  1.379  0.020  1.379
 TG7  C09  C10  aromatic  1.381  0.020  1.381
 TG7  C19  C18  aromatic  1.410  0.020  1.410
 TG7  C18  N17  aromatic  1.320  0.020  1.320
 TG7  C10  N17  aromatic  1.357  0.020  1.357
 TG7  C10  C11  single    1.465  0.020  1.465
 TG7  C11  C12  aromatic  1.397  0.020  1.397
 TG7  C11  C16  aromatic  1.397  0.020  1.397
 TG7  C12  C13  aromatic  1.387  0.020  1.387
 TG7  C13  C14  aromatic  1.389  0.020  1.389
 TG7  C16  C15  aromatic  1.386  0.020  1.386
 TG7  C14  C15  aromatic  1.389  0.020  1.389
 TG7  C13  H1   single    0.930  0.020  1.080
 TG7  C15  H2   single    0.930  0.020  1.080
 TG7  C20  H3   single    0.930  0.020  1.080
 TG7  C21  H4   single    0.930  0.020  1.080
 TG7  C22  H5   single    0.930  0.020  1.080
 TG7  C24  H6   single    0.930  0.020  1.080
 TG7  C05  H7   single    0.930  0.020  1.080
 TG7  C06  H8   single    0.930  0.020  1.080
 TG7  C12  H9   single    0.930  0.020  1.080
 TG7  C14  H10  single    0.930  0.020  1.080
 TG7  C16  H11  single    0.930  0.020  1.080
 TG7  C19  H12  single    0.930  0.020  1.080
 TG7  N08  H13  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
 TG7  N17  C10  C11  121.04  3.000
 TG7  C11  C10  C09  127.95  3.000
 TG7  N17  C10  C09  111.00  3.000
 TG7  H1   C13  C14  120.07  3.000
 TG7  H1   C13  C12  119.51  3.000
 TG7  C14  C13  C12  120.42  3.000
 TG7  H2   C15  C16  119.65  3.000
 TG7  H2   C15  C14  120.10  3.000
 TG7  C16  C15  C14  120.25  3.000
 TG7  H3   C20  C19  120.10  3.000
 TG7  H3   C20  C21  119.41  3.000
 TG7  C19  C20  C21  120.49  3.000
 TG7  H4   C21  C22  119.15  3.000
 TG7  H4   C21  C20  120.67  3.000
 TG7  C22  C21  C20  120.18  3.000
 TG7  H5   C22  N23  116.93  3.000
 TG7  H5   C22  C21  124.19  3.000
 TG7  N23  C22  C21  118.88  3.000
 TG7  H6   C24  C25  119.51  3.000
 TG7  H6   C24  C07  118.56  3.000
 TG7  C25  C24  C07  121.92  3.000
 TG7  C25  C04  C05  117.86  3.000
 TG7  C25  C04  C02  123.23  3.000
 TG7  C05  C04  C02  118.80  3.000
 TG7  H7   C05  C06  118.44  3.000
 TG7  H7   C05  C04  118.81  3.000
 TG7  C06  C05  C04  122.75  3.000
 TG7  H8   C06  C07  120.72  3.000
 TG7  H8   C06  C05  120.06  3.000
 TG7  C07  C06  C05  119.23  3.000
 TG7  N08  C07  C06  121.87  3.000
 TG7  N08  C07  C24  119.49  3.000
 TG7  C06  C07  C24  118.64  3.000
 TG7  N23  C09  N08  122.01  3.000
 TG7  N23  C09  C10  104.94  3.000
 TG7  N08  C09  C10  133.02  3.000
 TG7  C16  C11  C12  118.58  3.000
 TG7  C16  C11  C10  119.46  3.000
 TG7  C12  C11  C10  121.96  3.000
 TG7  H9   C12  C11  120.29  3.000
 TG7  H9   C12  C13  119.16  3.000
 TG7  C11  C12  C13  120.54  3.000
 TG7  H10  C14  C15  120.29  3.000
 TG7  H10  C14  C13  120.26  3.000
 TG7  C15  C14  C13  119.45  3.000
 TG7  H11  C16  C11  119.43  3.000
 TG7  H11  C16  C15  119.82  3.000
 TG7  C11  C16  C15  120.74  3.000
 TG7  N23  C18  N17  110.97  3.000
 TG7  N17  C18  C19  130.64  3.000
 TG7  N23  C18  C19  118.39  3.000
 TG7  H12  C19  C18  118.85  3.000
 TG7  H12  C19  C20  122.10  3.000
 TG7  C18  C19  C20  119.05  3.000
 TG7  C04  C25  C26  124.07  3.000
 TG7  C26  C25  C24  116.24  3.000
 TG7  C04  C25  C24  119.59  3.000
 TG7  H13  N08  C09  118.27  3.000
 TG7  H13  N08  C07  117.48  3.000
 TG7  C09  N08  C07  123.66  3.000
 TG7  C18  N17  C10  106.13  3.000
 TG7  C18  N23  C09  106.96  3.000
 TG7  C18  N23  C22  123.01  3.000
 TG7  C09  N23  C22  130.03  3.000
 TG7  O03  C02  O01  126.53  3.000
 TG7  O03  C02  C04  116.65  3.000
 TG7  O01  C02  C04  116.78  3.000
 TG7  O28  C26  O27  127.80  3.000
 TG7  O28  C26  C25  115.74  3.000
 TG7  O27  C26  C25  116.27  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
 TG7  CONST_01  C22  N23  C09  C10  180.00   0.0  0
 TG7  CONST_02  C18  N23  C09  C10    0.00   0.0  0
 TG7  CONST_03  N23  C18  N17  C10    0.00   0.0  0
 TG7  CONST_04  C19  C18  N17  C10  180.00   0.0  0
 TG7  CONST_05  C13  C12  C11  C10  180.00   0.0  0
 TG7  CONST_06  C15  C16  C11  C10  180.00   0.0  0
 TG7  CONST_07  C16  C11  C12  C13    0.00   0.0  0
 TG7  CONST_08  C16  C15  C14  C13    0.00   0.0  0
 TG7  CONST_09  C12  C11  C16  C15    0.00   0.0  0
 TG7  CONST_10  C12  C13  C14  C15    0.00   0.0  0
 TG7  CONST_11  N23  C22  C21  C20    0.00   0.0  0
 TG7  CONST_12  N23  C18  C19  C20    0.00   0.0  0
 TG7  CONST_13  N17  C18  C19  C20  180.00   0.0  0
 TG7  CONST_14  C09  N23  C22  C21  180.00   0.0  0
 TG7  CONST_15  C18  N23  C22  C21    0.00   0.0  0
 TG7  CONST_16  C18  C19  C20  C21    0.00   0.0  0
 TG7  CONST_17  C19  C20  C21  C22    0.00   0.0  0
 TG7  CONST_18  C19  C18  N23  C22    0.00   0.0  0
 TG7  CONST_19  N17  C18  N23  C22  180.00   0.0  0
 TG7  CONST_20  C05  C04  C25  C24    0.00   0.0  0
 TG7  CONST_21  C05  C06  C07  C24    0.00   0.0  0
 TG7  CONST_22  C07  C06  C05  C04    0.00   0.0  0
 TG7  CONST_23  C07  C24  C25  C04    0.00   0.0  0
 TG7  CONST_24  C25  C04  C05  C06    0.00   0.0  0
 TG7  CONST_25  C25  C24  C07  C06    0.00   0.0  0
 TG7  CONST_26  C19  C18  N23  C09  180.00   0.0  0
 TG7  CONST_27  N17  C18  N23  C09    0.00   0.0  0
 TG7  CONST_28  C18  N17  C10  C09    0.00   0.0  0
 TG7  CONST_31  N23  C09  C10  C11  180.00   0.0  0
 TG7  CONST_32  C18  N17  C10  C11  180.00   0.0  0
 TG7  CONST_33  C14  C13  C12  C11    0.00   0.0  0
 TG7  CONST_34  C14  C15  C16  C11    0.00   0.0  0
 TG7  CONST_37  N23  C09  C10  N17    0.00   0.0  0
 TG7  CONST_38  N08  C09  N23  C22    0.00   0.0  0
 TG7  CONST_39  C02  C04  C25  C24  180.00   0.0  0
 TG7  CONST_40  C05  C04  C25  C26  180.00   0.0  0
 TG7  CONST_41  C07  C24  C25  C26  180.00   0.0  0
 TG7  CONST_42  C06  C05  C04  C02  180.00   0.0  0
 TG7  CONST_43  N08  C07  C06  C05  180.00   0.0  0
 TG7  CONST_44  N08  C09  C10  C11    0.00   0.0  0
 TG7  CONST_45  N08  C09  N23  C18  180.00   0.0  0
 TG7  CONST_46  N08  C07  C24  C25  180.00   0.0  0
 TG7  CONST_47  N17  C10  C09  N08  180.00   0.0  0
 TG7  CONST_48  H9   C12  C11  C10    0.00   0.0  0
 TG7  CONST_49  H11  C16  C11  C10    0.00   0.0  0
 TG7  CONST_50  H2   C15  C14  C13  180.00   0.0  0
 TG7  CONST_51  H1   C13  C14  C15  180.00   0.0  0
 TG7  CONST_52  H5   C22  C21  C20  180.00   0.0  0
 TG7  CONST_53  H12  C19  C20  C21  180.00   0.0  0
 TG7  CONST_54  H3   C20  C21  C22  180.00   0.0  0
 TG7  CONST_55  H8   C06  C07  C24  180.00   0.0  0
 TG7  CONST_56  H6   C24  C25  C04  180.00   0.0  0
 TG7  CONST_57  H7   C05  C06  C07  180.00   0.0  0
 TG7  CONST_58  H10  C14  C13  C12  180.00   0.0  0
 TG7  CONST_59  H4   C21  C20  C19  180.00   0.0  0
 TG7  Var_01    C07  N08  C09  C10  104.01  30.0  2
 TG7  Var_02    C09  N08  C07  C24  173.49  30.0  2
 TG7  Var_03    O27  C26  C25  C24  -64.75  30.0  2
 TG7  Var_04    O01  C02  C04  C05  148.25  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
 TG7  plan-1  C24  0.020
 TG7  plan-1  C04  0.020
 TG7  plan-1  C05  0.020
 TG7  plan-1  C06  0.020
 TG7  plan-1  C07  0.020
 TG7  plan-1  C25  0.020
 TG7  plan-1  N08  0.020
 TG7  plan-1  H6   0.020
 TG7  plan-1  H7   0.020
 TG7  plan-1  H8   0.020
 TG7  plan-1  C02  0.020
 TG7  plan-1  C26  0.020
 TG7  plan-2  C10  0.020
 TG7  plan-2  C13  0.020
 TG7  plan-2  C15  0.020
 TG7  plan-2  C11  0.020
 TG7  plan-2  C12  0.020
 TG7  plan-2  C14  0.020
 TG7  plan-2  C16  0.020
 TG7  plan-2  H1   0.020
 TG7  plan-2  H2   0.020
 TG7  plan-2  H9   0.020
 TG7  plan-2  H10  0.020
 TG7  plan-2  H11  0.020
 TG7  plan-3  C10  0.020
 TG7  plan-3  C20  0.020
 TG7  plan-3  C21  0.020
 TG7  plan-3  C22  0.020
 TG7  plan-3  C09  0.020
 TG7  plan-3  C11  0.020
 TG7  plan-3  C18  0.020
 TG7  plan-3  C19  0.020
 TG7  plan-3  N08  0.020
 TG7  plan-3  N17  0.020
 TG7  plan-3  N23  0.020
 TG7  plan-3  H3   0.020
 TG7  plan-3  H4   0.020
 TG7  plan-3  H5   0.020
 TG7  plan-3  H12  0.020
 TG7  plan-4  C04  0.020
 TG7  plan-4  O01  0.020
 TG7  plan-4  O03  0.020
 TG7  plan-4  C02  0.020
 TG7  plan-5  C25  0.020
 TG7  plan-5  O27  0.020
 TG7  plan-5  O28  0.020
 TG7  plan-5  C26  0.020

