# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:50:27 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(O)c2nn(nc2n1)c3cccc(c3)C(=O)NCc4cc(Cl)cc(Cl)c4
#
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
 45P  45P  3-(5-amino-7-hydroxy-2H-[1,2,3]triazolo[4,5-d]pyrimidin-2-yl)-N-(3,5-dichlorobenzyl)benzamide  ligand  42  29  .  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_45P
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
 45P  N1   N   NH2   0  -0.811  -2.3209  -0.7762   8.4000
 45P  C2   C   CR6   0   0.565  -1.3824  -0.5956   7.4643
 45P  N3   N   N     0  -0.482  -0.1027  -0.5555   7.9520
 45P  C4   C   CR6   0   0.525   0.8873  -0.3930   7.1339
 45P  O5   O   OH1   0  -0.568   2.1020  -0.3605   7.6415
 45P  C6   C   CR56  0  -0.044   0.6119  -0.2603   5.7482
 45P  N7   N   N     0  -0.249   1.3674  -0.0853   4.6714
 45P  N8   N   NR5   0  -0.239   0.4956  -0.0422   3.7061
 45P  N9   N   N     0  -0.312  -0.7788  -0.1728   4.0408
 45P  C10  C   CR56  0   0.378  -0.7373  -0.3168   5.3619
 45P  N11  N   N     0  -0.499  -1.7631  -0.4845   6.2034
 45P  C12  C   CR6   0   0.436   0.8894   0.1349   2.3596
 45P  C13  C   CR16  0  -0.304   2.2356   0.2979   2.0531
 45P  C14  C   CR16  0  -0.229   2.6052   0.4664   0.7304
 45P  C15  C   CR16  0  -0.298   1.6499   0.4881  -0.2758
 45P  C16  C   CR6   0  -0.017   0.3049   0.3300   0.0429
 45P  C17  C   CR16  0  -0.336  -0.0757   0.1359   1.3657
 45P  C18  C   C     0   0.545  -0.7738   0.3069  -0.9955
 45P  O19  O   O     0  -0.480  -1.7935  -0.3446  -0.8254
 45P  N20  N   NH1   0  -0.642  -0.5366   1.0446  -2.0940
 45P  C21  C   CH2   0  -0.370  -1.4296   1.1179  -3.2237
 45P  C22  C   CR6   0   0.110  -0.9091   0.3740  -4.4304
 45P  C23  C   CR16  0  -0.263  -0.9263   0.9829  -5.6781
 45P  C24  C   CR6   0  -0.026  -0.4733   0.2837  -6.7865
 45P  CL1  CL  CL    0  -0.112  -0.4934   1.0509  -8.3370
 45P  C26  C   CR16  0  -0.191   0.0041  -1.0115  -6.6861
 45P  C27  C   CR6   0  -0.025   0.0140  -1.5979  -5.4291
 45P  CL2  CL  CL    0  -0.112   0.6019  -3.2180  -5.2717
 45P  C29  C   CR16  0  -0.247  -0.4327  -0.9273  -4.3044
 45P  H30  H   HNH2  0   0.405  -2.0714  -0.8055   9.3720
 45P  H31  H   HNH2  0   0.404  -3.2937  -0.7703   8.1502
 45P  H32  H   HOH1  0   0.499   2.7721  -0.2358   6.9561
 45P  H34  H   HCR6  0   0.297   2.9860   0.2890   2.8299
 45P  H33  H   HCR6  0   0.279   3.6515   0.5785   0.4825
 45P  H36  H   HCR6  0   0.271   1.9741   0.6005  -1.3024
 45P  H35  H   HCR6  0   0.292  -1.1176  -0.0062   1.6137
 45P  H37  H   HNH1  0   0.416   0.2871   1.6234  -2.1287
 45P  H38  H   HCH2  0   0.282  -1.5922   2.1651  -3.4801
 45P  H39  H   HCH2  0   0.282  -2.3963   0.7099  -2.9297
 45P  H42  H   HCR6  0   0.285  -1.2874   1.9976  -5.7847
 45P  H41  H   HCR6  0   0.302   0.3575  -1.5473  -7.5558
 45P  H40  H   HCR6  0   0.282  -0.4125  -1.4202  -3.3415

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
 45P  N1   C2   single    1.337  0.020  1.337
 45P  N1   H30  single    0.860  0.020  1.020
 45P  N1   H31  single    0.860  0.020  1.020
 45P  C2   N3   aromatic  1.370  0.020  1.370
 45P  C2   N11  aromatic  1.322  0.020  1.322
 45P  N3   C4   aromatic  1.295  0.020  1.295
 45P  C4   O5   single    1.317  0.020  1.317
 45P  C4   C6   aromatic  1.419  0.020  1.419
 45P  O5   H32  single    0.850  0.020  0.980
 45P  C6   N7   aromatic  1.327  0.020  1.327
 45P  C6   C10  aromatic  1.405  0.020  1.405
 45P  N7   N8   aromatic  1.301  0.020  1.301
 45P  N8   N9   aromatic  1.324  0.020  1.324
 45P  N8   C12  single    1.414  0.020  1.414
 45P  N9   C10  aromatic  1.330  0.020  1.330
 45P  C10  N11  aromatic  1.337  0.020  1.337
 45P  C12  C13  aromatic  1.390  0.020  1.390
 45P  C12  C17  aromatic  1.385  0.020  1.385
 45P  C13  C14  aromatic  1.384  0.020  1.384
 45P  C13  H34  single    0.930  0.020  1.080
 45P  C14  C15  aromatic  1.388  0.020  1.388
 45P  C14  H33  single    0.930  0.020  1.080
 45P  C15  C16  aromatic  1.391  0.020  1.391
 45P  C15  H36  single    0.930  0.020  1.080
 45P  C16  C17  aromatic  1.390  0.020  1.390
 45P  C16  C18  single    1.497  0.020  1.497
 45P  C17  H35  single    0.930  0.020  1.080
 45P  C18  O19  double    1.222  0.020  1.222
 45P  C18  N20  single    1.344  0.020  1.344
 45P  N20  C21  single    1.442  0.020  1.442
 45P  N20  H37  single    0.860  0.020  1.020
 45P  C21  C22  single    1.510  0.020  1.510
 45P  C21  H38  single    0.970  0.020  1.090
 45P  C21  H39  single    0.970  0.020  1.090
 45P  C22  C23  aromatic  1.388  0.020  1.388
 45P  C22  C29  aromatic  1.391  0.020  1.391
 45P  C23  C24  aromatic  1.387  0.020  1.387
 45P  C23  H42  single    0.930  0.020  1.080
 45P  C24  CL1  single    1.730  0.020  1.730
 45P  C24  C26  aromatic  1.384  0.020  1.384
 45P  C26  C27  aromatic  1.387  0.020  1.387
 45P  C26  H41  single    0.930  0.020  1.080
 45P  C27  CL2  single    1.731  0.020  1.731
 45P  C27  C29  aromatic  1.384  0.020  1.384
 45P  C29  H40  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
 45P  H31  N1   H30  118.79  3.000
 45P  H31  N1   C2   120.32  3.000
 45P  H30  N1   C2   120.46  3.000
 45P  N11  C2   N3   127.31  3.000
 45P  N11  C2   N1   118.46  3.000
 45P  N3   C2   N1   114.22  3.000
 45P  C4   N3   C2   119.54  3.000
 45P  C6   C4   O5   123.58  3.000
 45P  C6   C4   N3   118.72  3.000
 45P  O5   C4   N3   117.71  3.000
 45P  H32  O5   C4   111.68  3.000
 45P  C10  C6   N7   109.21  3.000
 45P  C10  C6   C4   116.82  3.000
 45P  N7   C6   C4   133.97  3.000
 45P  N8   N7   C6   103.00  3.000
 45P  C12  N8   N9   121.41  3.000
 45P  C12  N8   N7   121.59  3.000
 45P  N9   N8   N7   117.00  3.000
 45P  C10  N9   N8   103.40  3.000
 45P  N11  C10  N9   127.94  3.000
 45P  N11  C10  C6   124.67  3.000
 45P  N9   C10  C6   107.39  3.000
 45P  C10  N11  C2   112.94  3.000
 45P  C17  C12  C13  121.08  3.000
 45P  C17  C12  N8   119.29  3.000
 45P  C13  C12  N8   119.63  3.000
 45P  H34  C13  C14  120.20  3.000
 45P  H34  C13  C12  120.87  3.000
 45P  C14  C13  C12  118.93  3.000
 45P  H33  C14  C15  119.89  3.000
 45P  H33  C14  C13  119.36  3.000
 45P  C15  C14  C13  120.74  3.000
 45P  H36  C15  C16  121.24  3.000
 45P  H36  C15  C14  118.89  3.000
 45P  C16  C15  C14  119.85  3.000
 45P  C18  C16  C17  117.42  3.000
 45P  C18  C16  C15  122.64  3.000
 45P  C17  C16  C15  119.90  3.000
 45P  H35  C17  C16  120.06  3.000
 45P  H35  C17  C12  120.47  3.000
 45P  C16  C17  C12  119.47  3.000
 45P  N20  C18  O19  123.61  3.000
 45P  N20  C18  C16  115.54  3.000
 45P  O19  C18  C16  120.85  3.000
 45P  H37  N20  C21  116.75  3.000
 45P  H37  N20  C18  119.20  3.000
 45P  C21  N20  C18  123.98  3.000
 45P  H39  C21  H38  106.90  3.000
 45P  H39  C21  C22  109.69  3.000
 45P  H38  C21  C22  109.67  3.000
 45P  H39  C21  N20  108.60  3.000
 45P  H38  C21  N20  109.00  3.000
 45P  C22  C21  N20  112.80  3.000
 45P  C29  C22  C23  119.72  3.000
 45P  C29  C22  C21  120.42  3.000
 45P  C23  C22  C21  119.85  3.000
 45P  H42  C23  C24  120.21  3.000
 45P  H42  C23  C22  120.25  3.000
 45P  C24  C23  C22  119.54  3.000
 45P  C26  C24  CL1  118.95  3.000
 45P  C26  C24  C23  121.78  3.000
 45P  CL1  C24  C23  119.27  3.000
 45P  H41  C26  C27  121.15  3.000
 45P  H41  C26  C24  121.22  3.000
 45P  C27  C26  C24  117.63  3.000
 45P  C29  C27  CL2  119.31  3.000
 45P  C29  C27  C26  121.97  3.000
 45P  CL2  C27  C26  118.73  3.000
 45P  H40  C29  C27  119.78  3.000
 45P  H40  C29  C22  120.87  3.000
 45P  C27  C29  C22  119.35  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
 45P  CONST_01  C6   C4   N3   C2      0.00   0.0  0
 45P  CONST_02  C6   C10  N11  C2      0.00   0.0  0
 45P  CONST_03  N9   C10  N11  C2    180.00   0.0  0
 45P  CONST_04  C10  N11  C2   N3      0.00   0.0  0
 45P  CONST_05  N7   C6   C4   N3    180.00   0.0  0
 45P  CONST_06  C10  C6   C4   N3      0.00   0.0  0
 45P  CONST_07  N11  C2   N3   C4      0.00   0.0  0
 45P  CONST_08  N8   N7   C6   C4    180.00   0.0  0
 45P  CONST_09  N9   C10  C6   C4    180.00   0.0  0
 45P  CONST_10  N11  C10  C6   C4      0.00   0.0  0
 45P  CONST_11  N9   N8   N7   C6      0.00   0.0  0
 45P  CONST_12  C12  N8   N7   C6    180.00   0.0  0
 45P  CONST_13  N8   N9   C10  C6      0.00   0.0  0
 45P  CONST_14  N9   C10  C6   N7      0.00   0.0  0
 45P  CONST_15  N11  C10  C6   N7    180.00   0.0  0
 45P  CONST_16  C10  N9   N8   N7      0.00   0.0  0
 45P  CONST_17  C13  C12  N8   N7      0.00   0.0  0
 45P  CONST_18  C17  C12  N8   N7    180.00   0.0  0
 45P  CONST_19  C10  C6   N7   N8      0.00   0.0  0
 45P  CONST_20  N11  C10  N9   N8    180.00   0.0  0
 45P  CONST_21  C14  C13  C12  N8    180.00   0.0  0
 45P  CONST_22  C16  C17  C12  N8    180.00   0.0  0
 45P  CONST_23  C13  C12  N8   N9    180.00   0.0  0
 45P  CONST_24  C17  C12  N8   N9      0.00   0.0  0
 45P  CONST_25  C12  N8   N9   C10   180.00   0.0  0
 45P  CONST_26  C15  C14  C13  C12     0.00   0.0  0
 45P  CONST_27  C15  C16  C17  C12     0.00   0.0  0
 45P  CONST_28  C16  C17  C12  C13     0.00   0.0  0
 45P  CONST_29  C16  C15  C14  C13     0.00   0.0  0
 45P  CONST_30  C17  C12  C13  C14     0.00   0.0  0
 45P  CONST_31  C17  C16  C15  C14     0.00   0.0  0
 45P  CONST_32  C26  C24  C23  C22     0.00   0.0  0
 45P  CONST_33  C26  C27  C29  C22     0.00   0.0  0
 45P  CONST_34  C27  C29  C22  C23     0.00   0.0  0
 45P  CONST_35  C27  C26  C24  C23     0.00   0.0  0
 45P  CONST_36  C29  C22  C23  C24     0.00   0.0  0
 45P  CONST_37  C29  C27  C26  C24     0.00   0.0  0
 45P  CONST_38  C4   N3   C2   N1    180.00   0.0  0
 45P  CONST_39  C10  N11  C2   N1    180.00   0.0  0
 45P  CONST_40  O5   C4   N3   C2    180.00   0.0  0
 45P  CONST_41  N7   C6   C4   O5      0.00   0.0  0
 45P  CONST_42  C10  C6   C4   O5    180.00   0.0  0
 45P  CONST_43  C18  C16  C17  C12   180.00   0.0  0
 45P  CONST_44  C18  C16  C15  C14   180.00   0.0  0
 45P  CONST_45  C24  C23  C22  C21   180.00   0.0  0
 45P  CONST_46  C27  C29  C22  C21   180.00   0.0  0
 45P  CONST_47  CL1  C24  C23  C22   180.00   0.0  0
 45P  CONST_48  CL2  C27  C29  C22   180.00   0.0  0
 45P  CONST_49  CL2  C27  C26  C24   180.00   0.0  0
 45P  CONST_50  C27  C26  C24  CL1   180.00   0.0  0
 45P  CONST_51  H34  C13  C12  N8      0.00   0.0  0
 45P  CONST_52  H35  C17  C12  N8      0.00   0.0  0
 45P  CONST_53  H33  C14  C13  C12   180.00   0.0  0
 45P  CONST_54  H36  C15  C14  C13   180.00   0.0  0
 45P  CONST_55  H40  C29  C22  C23   180.00   0.0  0
 45P  CONST_56  H41  C26  C24  C23   180.00   0.0  0
 45P  CONST_57  H42  C23  C24  C26   180.00   0.0  0
 45P  CONST_58  H30  N1   C2   N3      0.00   0.0  0
 45P  CONST_59  H31  N1   C2   N3    180.00   0.0  0
 45P  CONST_60  C21  N20  C18  C16   180.00   0.0  0
 45P  CONST_61  H37  N20  C18  C16     0.00   0.0  0
 45P  CONST_62  C21  N20  C18  O19     0.00   0.0  0
 45P  Var_01    O19  C18  C16  C15   149.46  30.0  2
 45P  Var_02    C23  C22  C21  N20  -132.60  30.0  2
 45P  Var_03    C22  C21  N20  C18  -107.26  30.0  3

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
 45P  plan-1  N8   0.020
 45P  plan-1  C12  0.020
 45P  plan-1  C13  0.020
 45P  plan-1  C14  0.020
 45P  plan-1  C15  0.020
 45P  plan-1  C16  0.020
 45P  plan-1  C17  0.020
 45P  plan-1  C18  0.020
 45P  plan-1  H34  0.020
 45P  plan-1  H33  0.020
 45P  plan-1  H36  0.020
 45P  plan-1  H35  0.020
 45P  plan-2  C21  0.020
 45P  plan-2  C22  0.020
 45P  plan-2  C23  0.020
 45P  plan-2  C24  0.020
 45P  plan-2  CL1  0.020
 45P  plan-2  C26  0.020
 45P  plan-2  C27  0.020
 45P  plan-2  CL2  0.020
 45P  plan-2  C29  0.020
 45P  plan-2  H42  0.020
 45P  plan-2  H41  0.020
 45P  plan-2  H40  0.020
 45P  plan-3  N1   0.020
 45P  plan-3  C2   0.020
 45P  plan-3  N3   0.020
 45P  plan-3  C4   0.020
 45P  plan-3  O5   0.020
 45P  plan-3  C6   0.020
 45P  plan-3  N7   0.020
 45P  plan-3  N8   0.020
 45P  plan-3  N9   0.020
 45P  plan-3  C10  0.020
 45P  plan-3  N11  0.020
 45P  plan-3  C12  0.020
 45P  plan-4  C16  0.020
 45P  plan-4  C18  0.020
 45P  plan-4  O19  0.020
 45P  plan-4  N20  0.020
 45P  plan-4  C21  0.020
 45P  plan-4  H37  0.020
 45P  plan-5  N1   0.020
 45P  plan-5  C2   0.020
 45P  plan-5  H30  0.020
 45P  plan-5  H31  0.020

