# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:01:23 2020
#   Inital geometry file: a 103 line input string
#   Ligand name: 4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)n2nc(CCc3cc(O)n4nc5ncccc5c4n3)nc2n1
#
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
 D79  D79  4-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]-3,7,8,10-tetrazatricyclo[7.4.0.0^{2,7}]trideca-1,3,5,8,10,12-hexaen-6-ol  ligand  43  27  .  2022-07-24  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_D79
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
 D79  C26  C  CR16  0  -0.356   5.3956   2.9676  -0.5000
 D79  C27  C  CR16  0  -0.189   4.1629   2.3746  -0.3942
 D79  C25  C  CR16  0  -0.064   6.5638   2.1814  -0.3518
 D79  C22  C  CR56  0  -0.247   4.1536   1.0002  -0.1389
 D79  C23  C  CR56  0   0.407   5.3837   0.3039  -0.0068
 D79  C18  C  CR56  0   0.569   3.1703   0.0169   0.0426
 D79  C3   C  CR5   0   0.368  -2.4049   0.2274  -0.0109
 D79  C8   C  CR56  0   0.575  -4.3556  -0.0931   0.6821
 D79  C11  C  CR16  0  -0.438  -6.6796   0.3034  -0.5890
 D79  C15  C  CR16  0  -0.470   1.8744  -2.2879   0.4718
 D79  C12  C  CR6   0   0.451  -5.5390   0.5921  -1.2814
 D79  C16  C  CR6   0   0.643   3.2446  -2.3118   0.4774
 D79  C10  C  CR6   0   0.269  -6.6081  -0.1828   0.7405
 D79  C4   C  CR6   0   0.272   1.2022  -1.0712   0.2447
 D79  C14  C  CH3   0  -0.719  -5.4663   1.1096  -2.6688
 D79  C13  C  CH3   0  -0.736  -7.8724  -0.4981   1.4705
 D79  C5   C  CH2   0  -0.530  -0.9190   0.2947  -0.0397
 D79  C6   C  CH2   0  -0.515  -0.2972  -1.0662   0.2482
 D79  N24  N  N     0  -0.433   6.5890   0.8926  -0.1135
 D79  N20  N  N     0  -0.345   5.2222  -0.9984   0.2355
 D79  N1   N  N     0  -0.508  -3.0959  -0.1903   1.0664
 D79  N2   N  N     0  -0.297  -3.1371   0.5812  -1.0511
 D79  N17  N  N     0  -0.462   1.8446   0.0569   0.0338
 D79  N9   N  N     0  -0.464  -5.4664  -0.3757   1.3618
 D79  N19  N  N     0  -0.408   3.8903  -1.1403   0.2592
 D79  N7   N  N     0  -0.399  -4.3845   0.3777  -0.6070
 D79  O21  O  OH1   0  -0.564   4.0276  -3.3465   0.6736
 D79  H1   H  HCR6  0   0.271   5.4956   4.0259  -0.6937
 D79  H2   H  HCR6  0   0.271   3.2467   2.9402  -0.5026
 D79  H3   H  HCR6  0   0.266   7.5283   2.6709  -0.4405
 D79  H4   H  HCR6  0   0.287  -7.6397   0.4532  -1.0616
 D79  H5   H  HCR6  0   0.304   1.3195  -3.2001   0.6455
 D79  H7   H  HCH3  0   0.270  -6.4657   1.2523  -3.0705
 D79  H8   H  HCH3  0   0.275  -4.9349   2.0613  -2.6975
 D79  H9   H  HCH3  0   0.276  -4.9240   0.4155  -3.3119
 D79  H10  H  HCH3  0   0.265  -8.3725  -1.3521   1.0096
 D79  H11  H  HCH3  0   0.259  -7.6732  -0.7349   2.5127
 D79  H12  H  HCH3  0   0.261  -8.5667   0.3407   1.4229
 D79  H13  H  HCH2  0   0.262  -0.5997   0.6664  -1.0131
 D79  H14  H  HCH2  0   0.265  -0.5820   1.0205   0.7038
 D79  H15  H  HCH2  0   0.277  -0.6451  -1.8005  -0.4846
 D79  H16  H  HCH2  0   0.276  -0.6393  -1.4365   1.2187
 D79  H6   H  HOH1  0   0.507   3.5058  -4.1468   0.8191

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
 D79  O21  C16  single    1.312  0.020  1.312
 D79  N20  C23  aromatic  1.334  0.020  1.334
 D79  N20  N19  aromatic  1.340  0.020  1.340
 D79  N24  C23  aromatic  1.346  0.020  1.346
 D79  N24  C25  aromatic  1.311  0.020  1.311
 D79  C23  C22  aromatic  1.420  0.020  1.420
 D79  C16  N19  aromatic  1.355  0.020  1.355
 D79  C16  C15  aromatic  1.370  0.020  1.370
 D79  N19  C18  aromatic  1.380  0.020  1.380
 D79  C25  C26  aromatic  1.416  0.020  1.416
 D79  C15  C4   aromatic  1.409  0.020  1.409
 D79  C22  C18  aromatic  1.402  0.020  1.402
 D79  C22  C27  aromatic  1.398  0.020  1.398
 D79  C18  N17  aromatic  1.326  0.020  1.326
 D79  C26  C27  aromatic  1.372  0.020  1.372
 D79  C4   N17  aromatic  1.315  0.020  1.315
 D79  C4   C6   single    1.499  0.020  1.499
 D79  C5   C6   single    1.524  0.020  1.524
 D79  C5   C3   single    1.488  0.020  1.488
 D79  N2   C3   aromatic  1.320  0.020  1.320
 D79  N2   N7   aromatic  1.340  0.020  1.340
 D79  C3   N1   aromatic  1.346  0.020  1.346
 D79  C14  C12  single    1.483  0.020  1.483
 D79  N7   C12  aromatic  1.354  0.020  1.354
 D79  N7   C8   aromatic  1.373  0.020  1.373
 D79  N1   C8   aromatic  1.321  0.020  1.321
 D79  C12  C11  aromatic  1.365  0.020  1.365
 D79  C8   N9   aromatic  1.333  0.020  1.333
 D79  C11  C10  aromatic  1.417  0.020  1.417
 D79  N9   C10  aromatic  1.314  0.020  1.314
 D79  C10  C13  single    1.494  0.020  1.494
 D79  C26  H1   single    0.930  0.020  1.080
 D79  C27  H2   single    0.930  0.020  1.080
 D79  C25  H3   single    0.930  0.020  1.080
 D79  C11  H4   single    0.930  0.020  1.080
 D79  C15  H5   single    0.930  0.020  1.080
 D79  C14  H7   single    0.970  0.020  1.090
 D79  C14  H8   single    0.970  0.020  1.090
 D79  C14  H9   single    0.970  0.020  1.090
 D79  C13  H10  single    0.970  0.020  1.090
 D79  C13  H11  single    0.970  0.020  1.090
 D79  C13  H12  single    0.970  0.020  1.090
 D79  C5   H13  single    0.970  0.020  1.090
 D79  C5   H14  single    0.970  0.020  1.090
 D79  C6   H15  single    0.970  0.020  1.090
 D79  C6   H16  single    0.970  0.020  1.090
 D79  O21  H6   single    0.850  0.020  0.980

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
 D79  H1   C26  C25  119.10  3.000
 D79  H1   C26  C27  121.35  3.000
 D79  C25  C26  C27  119.55  3.000
 D79  H2   C27  C22  121.77  3.000
 D79  H2   C27  C26  121.81  3.000
 D79  C22  C27  C26  116.43  3.000
 D79  H3   C25  N24  116.18  3.000
 D79  H3   C25  C26  118.32  3.000
 D79  N24  C25  C26  125.51  3.000
 D79  C18  C22  C23  104.57  3.000
 D79  C18  C22  C27  135.87  3.000
 D79  C23  C22  C27  119.57  3.000
 D79  N20  C23  N24  123.35  3.000
 D79  N24  C23  C22  123.65  3.000
 D79  N20  C23  C22  113.00  3.000
 D79  N19  C18  N17  123.21  3.000
 D79  N17  C18  C22  132.75  3.000
 D79  N19  C18  C22  104.03  3.000
 D79  N2   C3   N1   115.40  3.000
 D79  N1   C3   C5   122.83  3.000
 D79  N2   C3   C5   121.77  3.000
 D79  N7   C8   N9   122.29  3.000
 D79  N9   C8   N1   129.13  3.000
 D79  N7   C8   N1   108.58  3.000
 D79  H4   C11  C10  120.17  3.000
 D79  H4   C11  C12  119.42  3.000
 D79  C10  C11  C12  120.41  3.000
 D79  H5   C15  C4   120.63  3.000
 D79  H5   C15  C16  119.84  3.000
 D79  C4   C15  C16  119.53  3.000
 D79  N7   C12  C14  118.65  3.000
 D79  N7   C12  C11  115.23  3.000
 D79  C14  C12  C11  126.12  3.000
 D79  O21  C16  N19  114.92  3.000
 D79  N19  C16  C15  117.43  3.000
 D79  O21  C16  C15  127.66  3.000
 D79  N9   C10  C13  118.26  3.000
 D79  C13  C10  C11  119.22  3.000
 D79  N9   C10  C11  122.52  3.000
 D79  N17  C4   C6   119.08  3.000
 D79  C6   C4   C15  118.67  3.000
 D79  N17  C4   C15  122.26  3.000
 D79  H9   C14  H8   107.32  3.000
 D79  H9   C14  H7   108.85  3.000
 D79  H8   C14  H7   108.89  3.000
 D79  H9   C14  C12  110.74  3.000
 D79  H8   C14  C12  110.68  3.000
 D79  H7   C14  C12  110.28  3.000
 D79  H12  C13  H11  109.04  3.000
 D79  H12  C13  H10  106.96  3.000
 D79  H11  C13  H10  108.57  3.000
 D79  H12  C13  C10  110.82  3.000
 D79  H11  C13  C10  111.06  3.000
 D79  H10  C13  C10  110.28  3.000
 D79  H14  C5   H13  106.92  3.000
 D79  H14  C5   C6   109.82  3.000
 D79  H13  C5   C6   110.72  3.000
 D79  H14  C5   C3   108.97  3.000
 D79  H13  C5   C3   108.98  3.000
 D79  C6   C5   C3   111.31  3.000
 D79  H16  C6   H15  105.53  3.000
 D79  H16  C6   C5   110.02  3.000
 D79  H15  C6   C5   110.07  3.000
 D79  H16  C6   C4   108.29  3.000
 D79  H15  C6   C4   108.31  3.000
 D79  C5   C6   C4   114.24  3.000
 D79  C23  N24  C25  115.30  3.000
 D79  N19  N20  C23  103.11  3.000
 D79  C8   N1   C3   103.52  3.000
 D79  N7   N2   C3   102.39  3.000
 D79  C4   N17  C18  117.47  3.000
 D79  C10  N9   C8   116.87  3.000
 D79  N20  N19  C16  124.61  3.000
 D79  C16  N19  C18  120.10  3.000
 D79  N20  N19  C18  115.28  3.000
 D79  N2   N7   C12  127.21  3.000
 D79  C12  N7   C8   122.68  3.000
 D79  N2   N7   C8   110.10  3.000
 D79  H6   O21  C16  110.69  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
 D79  CONST_01  C23  N24  C25  C26     0.00   0.0  0
 D79  CONST_02  C23  C22  C27  C26     0.00   0.0  0
 D79  CONST_03  C18  C22  C27  C26   180.00   0.0  0
 D79  CONST_04  N20  C23  C22  C27   180.00   0.0  0
 D79  CONST_05  N24  C23  C22  C27     0.00   0.0  0
 D79  CONST_06  N19  C18  C22  C27   180.00   0.0  0
 D79  CONST_07  N17  C18  C22  C27     0.00   0.0  0
 D79  CONST_08  N24  C25  C26  C27     0.00   0.0  0
 D79  CONST_09  N20  C23  N24  C25   180.00   0.0  0
 D79  CONST_10  C22  C23  N24  C25     0.00   0.0  0
 D79  CONST_11  C22  C27  C26  C25     0.00   0.0  0
 D79  CONST_12  N19  N20  C23  C22     0.00   0.0  0
 D79  CONST_13  N20  N19  C18  C22     0.00   0.0  0
 D79  CONST_14  C16  N19  C18  C22   180.00   0.0  0
 D79  CONST_15  C4   N17  C18  C22   180.00   0.0  0
 D79  CONST_16  C16  N19  N20  C23   180.00   0.0  0
 D79  CONST_17  C18  N19  N20  C23     0.00   0.0  0
 D79  CONST_18  N19  C18  C22  C23     0.00   0.0  0
 D79  CONST_19  N17  C18  C22  C23   180.00   0.0  0
 D79  CONST_20  C15  C16  N19  C18     0.00   0.0  0
 D79  CONST_21  N20  C23  C22  C18     0.00   0.0  0
 D79  CONST_22  N24  C23  C22  C18   180.00   0.0  0
 D79  CONST_23  C15  C4   N17  C18     0.00   0.0  0
 D79  CONST_24  C12  N7   N2   C3    180.00   0.0  0
 D79  CONST_25  C8   N7   N2   C3      0.00   0.0  0
 D79  CONST_26  N7   C8   N1   C3      0.00   0.0  0
 D79  CONST_27  N9   C8   N1   C3    180.00   0.0  0
 D79  CONST_28  C11  C12  N7   C8      0.00   0.0  0
 D79  CONST_29  N2   C3   N1   C8      0.00   0.0  0
 D79  CONST_30  C11  C10  N9   C8      0.00   0.0  0
 D79  CONST_31  N2   N7   C12  C11   180.00   0.0  0
 D79  CONST_32  N20  N19  C16  C15   180.00   0.0  0
 D79  CONST_33  N1   C8   N7   C12   180.00   0.0  0
 D79  CONST_34  N9   C8   N7   C12     0.00   0.0  0
 D79  CONST_35  N9   C10  C11  C12     0.00   0.0  0
 D79  CONST_36  N17  C18  N19  C16     0.00   0.0  0
 D79  CONST_37  N17  C4   C15  C16     0.00   0.0  0
 D79  CONST_38  N7   C12  C11  C10     0.00   0.0  0
 D79  CONST_39  N7   C8   N9   C10     0.00   0.0  0
 D79  CONST_40  N1   C8   N9   C10   180.00   0.0  0
 D79  CONST_41  N19  C16  C15  C4      0.00   0.0  0
 D79  CONST_42  N19  C18  N17  C4      0.00   0.0  0
 D79  CONST_43  N19  N20  C23  N24   180.00   0.0  0
 D79  CONST_44  N17  C18  N19  N20   180.00   0.0  0
 D79  CONST_45  N7   N2   C3   N1      0.00   0.0  0
 D79  CONST_46  N2   N7   C8   N1      0.00   0.0  0
 D79  CONST_47  N9   C8   N7   N2    180.00   0.0  0
 D79  CONST_48  O21  C16  N19  C18   180.00   0.0  0
 D79  CONST_49  C6   C4   N17  C18   180.00   0.0  0
 D79  CONST_50  C14  C12  N7   C8    180.00   0.0  0
 D79  CONST_51  C5   C3   N1   C8    180.00   0.0  0
 D79  CONST_52  C13  C10  N9   C8    180.00   0.0  0
 D79  CONST_53  C13  C10  C11  C12   180.00   0.0  0
 D79  CONST_54  C6   C4   C15  C16   180.00   0.0  0
 D79  CONST_55  C14  C12  C11  C10   180.00   0.0  0
 D79  CONST_56  O21  C16  C15  C4    180.00   0.0  0
 D79  CONST_57  N2   N7   C12  C14     0.00   0.0  0
 D79  CONST_58  N7   N2   C3   C5    180.00   0.0  0
 D79  CONST_59  O21  C16  N19  N20     0.00   0.0  0
 D79  CONST_60  H3   C25  C26  C27   180.00   0.0  0
 D79  CONST_61  H2   C27  C26  C25   180.00   0.0  0
 D79  CONST_62  H1   C26  C27  C22   180.00   0.0  0
 D79  CONST_63  H5   C15  C4   N17   180.00   0.0  0
 D79  CONST_64  H4   C11  C10  N9    180.00   0.0  0
 D79  Var_01    C4   C6   C5   C3   -179.60  30.0  3
 D79  Var_02    C5   C6   C4   C15  -178.65  30.0  2
 D79  Var_03    N2   C3   C5   C6   -122.29  30.0  2
 D79  Var_04    H7   C14  C12  C11     1.12  30.0  2
 D79  Var_05    H10  C13  C10  C11    66.99  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
 D79  plan-1  C3   0.020
 D79  plan-1  C8   0.020
 D79  plan-1  C11  0.020
 D79  plan-1  C12  0.020
 D79  plan-1  C10  0.020
 D79  plan-1  C14  0.020
 D79  plan-1  C13  0.020
 D79  plan-1  C5   0.020
 D79  plan-1  N1   0.020
 D79  plan-1  N2   0.020
 D79  plan-1  N9   0.020
 D79  plan-1  N7   0.020
 D79  plan-1  H4   0.020
 D79  plan-2  C26  0.020
 D79  plan-2  C27  0.020
 D79  plan-2  C25  0.020
 D79  plan-2  C22  0.020
 D79  plan-2  C23  0.020
 D79  plan-2  C18  0.020
 D79  plan-2  C15  0.020
 D79  plan-2  C16  0.020
 D79  plan-2  C4   0.020
 D79  plan-2  C6   0.020
 D79  plan-2  N24  0.020
 D79  plan-2  N20  0.020
 D79  plan-2  N17  0.020
 D79  plan-2  N19  0.020
 D79  plan-2  O21  0.020
 D79  plan-2  H1   0.020
 D79  plan-2  H2   0.020
 D79  plan-2  H3   0.020
 D79  plan-2  H5   0.020

