# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:48:24 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: 5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1CNC(=N)c2nn(nc2N)c3cccc(C)c3
#
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
 8D1  8D1  5-amino-N-[(2-methoxyphenyl)methyl]-2-(3-methylphenyl)-2H-1,2,3-triazole-4-carboximidamide  ligand  45  25  .  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_8D1
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
 8D1  C11  C  C     0   0.398  -0.6254  -1.4421   0.4558
 8D1  C13  C  CR5   0   0.104   0.5593  -0.5712   0.3740
 8D1  C16  C  CR6   0   0.427   3.9404  -0.1392  -0.1054
 8D1  C17  C  CR16  0  -0.335   4.4814  -1.3635  -0.4767
 8D1  C18  C  CR16  0  -0.230   5.8470  -1.4461  -0.7000
 8D1  C19  C  CR16  0  -0.304   6.6605  -0.3323  -0.5589
 8D1  C20  C  CR6   0   0.114   6.1167   0.8968  -0.1899
 8D1  C21  C  CH3   0  -0.723   6.9907   2.1092  -0.0527
 8D1  C22  C  CR16  0  -0.373   4.7480   0.9837   0.0378
 8D1  C24  C  CR5   0   0.349   0.6983   0.8265   0.5620
 8D1  C01  C  CH3   0  -0.436  -4.0833   0.9390  -2.9363
 8D1  C03  C  CR6   0   0.362  -4.5804   0.2461  -0.7151
 8D1  C04  C  CR16  0  -0.375  -5.6666   1.1108  -0.6194
 8D1  C05  C  CR16  0  -0.251  -6.4069   1.1610   0.5568
 8D1  C06  C  CR16  0  -0.270  -6.0730   0.3607   1.6359
 8D1  C07  C  CR16  0  -0.292  -4.9850  -0.4986   1.5291
 8D1  C08  C  CR6   0  -0.005  -4.2294  -0.5735   0.3685
 8D1  C09  C  CH2   0  -0.323  -3.0577  -1.5120   0.2749
 8D1  N10  N  NH1   0  -0.658  -1.8060  -0.7792   0.2887
 8D1  N12  N  N     0  -0.659  -0.5878  -2.6944   0.7011
 8D1  N14  N  N     0  -0.255   1.7598  -1.0588   0.1145
 8D1  N15  N  NR5   0  -0.236   2.5569  -0.0322   0.1370
 8D1  N23  N  N     0  -0.292   1.9730   1.1283   0.4081
 8D1  N25  N  NH2   0  -0.850  -0.2650   1.7648   0.8060
 8D1  H1   H  HCR6  0   0.280   3.8538  -2.2357  -0.5892
 8D1  H2   H  HCR6  0   0.263   6.2776  -2.3960  -0.9877
 8D1  H3   H  HCR6  0   0.254   7.7260  -0.4188  -0.7332
 8D1  H4   H  HCH3  0   0.252   7.2722   2.4983  -1.0329
 8D1  H5   H  HCH3  0   0.247   6.4864   2.9096   0.4864
 8D1  H6   H  HCH3  0   0.248   7.9134   1.8727   0.4772
 8D1  H7   H  HCR6  0   0.274   4.3127   1.9285   0.3338
 8D1  H8   H  HCH3  0   0.230  -3.9994   2.0041  -2.7064
 8D1  H9   H  HCH3  0   0.261  -3.3442   0.6832  -3.6912
 8D1  H10  H  HCH3  0   0.230  -5.0803   0.7415  -3.3378
 8D1  H11  H  HCR6  0   0.280  -5.9502   1.7490  -1.4453
 8D1  H12  H  HCR6  0   0.260  -7.2505   1.8362   0.6179
 8D1  H13  H  HCR6  0   0.253  -6.6488   0.4010   2.5507
 8D1  H14  H  HCR6  0   0.253  -4.7172  -1.1318   2.3670
 8D1  H15  H  HCH2  0   0.257  -3.0663  -2.1816   1.1341
 8D1  H16  H  HCH2  0   0.240  -3.1351  -2.1483  -0.6140
 8D1  H17  H  HNH1  0   0.391  -1.7747   0.0286  -0.3159
 8D1  H18  H  H     0   0.335   0.3640  -2.9906   0.8850
 8D1  H19  H  HNH2  0   0.389  -1.0393   1.4437   1.3666
 8D1  H20  H  HNH2  0   0.392   0.0903   2.6499   1.1345
 8D1  O02  O  O2    0  -0.474  -3.8003   0.1337  -1.8090

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
 8D1  C06  C05  aromatic  1.384  0.020  1.384
 8D1  C06  C07  aromatic  1.391  0.020  1.391
 8D1  C05  C04  aromatic  1.391  0.020  1.391
 8D1  C07  C08  aromatic  1.387  0.020  1.387
 8D1  C04  C03  aromatic  1.392  0.020  1.392
 8D1  C08  C03  aromatic  1.403  0.020  1.403
 8D1  C08  C09  single    1.504  0.020  1.504
 8D1  N12  C11  double    1.277  0.020  1.277
 8D1  C03  O02  single    1.348  0.020  1.348
 8D1  C09  N10  single    1.450  0.020  1.450
 8D1  C11  N10  single    1.364  0.020  1.364
 8D1  C11  C13  single    1.473  0.020  1.473
 8D1  C21  C20  single    1.501  0.020  1.501
 8D1  C01  O02  single    1.414  0.020  1.414
 8D1  N14  C13  aromatic  1.321  0.020  1.321
 8D1  N14  N15  aromatic  1.300  0.020  1.300
 8D1  C13  C24  aromatic  1.417  0.020  1.417
 8D1  C22  C20  aromatic  1.390  0.020  1.390
 8D1  C22  C16  aromatic  1.391  0.020  1.391
 8D1  C20  C19  aromatic  1.394  0.020  1.394
 8D1  N15  C16  single    1.409  0.020  1.409
 8D1  N15  N23  aromatic  1.327  0.020  1.327
 8D1  C16  C17  aromatic  1.389  0.020  1.389
 8D1  C24  N23  aromatic  1.319  0.020  1.319
 8D1  C24  N25  single    1.367  0.020  1.367
 8D1  C19  C18  aromatic  1.387  0.020  1.387
 8D1  C17  C18  aromatic  1.386  0.020  1.386
 8D1  C17  H1   single    0.930  0.020  1.080
 8D1  C18  H2   single    0.930  0.020  1.080
 8D1  C19  H3   single    0.930  0.020  1.080
 8D1  C21  H4   single    0.970  0.020  1.090
 8D1  C21  H5   single    0.970  0.020  1.090
 8D1  C21  H6   single    0.970  0.020  1.090
 8D1  C22  H7   single    0.930  0.020  1.080
 8D1  C01  H8   single    0.970  0.020  1.090
 8D1  C01  H9   single    0.970  0.020  1.090
 8D1  C01  H10  single    0.970  0.020  1.090
 8D1  C04  H11  single    0.930  0.020  1.080
 8D1  C05  H12  single    0.930  0.020  1.080
 8D1  C06  H13  single    0.930  0.020  1.080
 8D1  C07  H14  single    0.930  0.020  1.080
 8D1  C09  H15  single    0.970  0.020  1.090
 8D1  C09  H16  single    0.970  0.020  1.090
 8D1  N10  H17  single    0.890  0.020  1.040
 8D1  N12  H18  single    0.890  0.020  1.040
 8D1  N25  H19  single    0.890  0.020  1.040
 8D1  N25  H20  single    0.890  0.020  1.040

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
 8D1  N12  C11  N10  121.71  3.000
 8D1  N10  C11  C13  113.70  3.000
 8D1  N12  C11  C13  124.55  3.000
 8D1  N14  C13  C24  107.51  3.000
 8D1  C24  C13  C11  130.91  3.000
 8D1  N14  C13  C11  121.57  3.000
 8D1  N15  C16  C22  119.43  3.000
 8D1  N15  C16  C17  119.70  3.000
 8D1  C22  C16  C17  120.87  3.000
 8D1  H1   C17  C18  120.49  3.000
 8D1  H1   C17  C16  120.87  3.000
 8D1  C18  C17  C16  118.64  3.000
 8D1  H2   C18  C19  119.92  3.000
 8D1  H2   C18  C17  119.17  3.000
 8D1  C19  C18  C17  120.91  3.000
 8D1  H3   C19  C20  119.79  3.000
 8D1  H3   C19  C18  119.78  3.000
 8D1  C20  C19  C18  120.43  3.000
 8D1  C22  C20  C21  120.52  3.000
 8D1  C22  C20  C19  118.85  3.000
 8D1  C21  C20  C19  120.62  3.000
 8D1  H6   C21  H5   108.11  3.000
 8D1  H6   C21  H4   107.19  3.000
 8D1  H5   C21  H4   107.58  3.000
 8D1  H6   C21  C20  111.23  3.000
 8D1  H5   C21  C20  111.68  3.000
 8D1  H4   C21  C20  110.86  3.000
 8D1  H7   C22  C20  119.71  3.000
 8D1  H7   C22  C16  119.99  3.000
 8D1  C20  C22  C16  120.30  3.000
 8D1  N25  C24  N23  123.02  3.000
 8D1  N25  C24  C13  129.17  3.000
 8D1  N23  C24  C13  107.76  3.000
 8D1  H10  C01  H9   108.83  3.000
 8D1  H10  C01  H8   108.87  3.000
 8D1  H9   C01  H8   108.86  3.000
 8D1  H10  C01  O02  111.88  3.000
 8D1  H9   C01  O02  106.47  3.000
 8D1  H8   C01  O02  111.83  3.000
 8D1  C08  C03  C04  120.33  3.000
 8D1  C08  C03  O02  115.67  3.000
 8D1  C04  C03  O02  124.00  3.000
 8D1  H11  C04  C05  119.01  3.000
 8D1  H11  C04  C03  121.25  3.000
 8D1  C05  C04  C03  119.74  3.000
 8D1  H12  C05  C06  120.31  3.000
 8D1  H12  C05  C04  119.02  3.000
 8D1  C06  C05  C04  120.67  3.000
 8D1  H13  C06  C07  120.29  3.000
 8D1  H13  C06  C05  120.62  3.000
 8D1  C07  C06  C05  119.09  3.000
 8D1  H14  C07  C08  118.73  3.000
 8D1  H14  C07  C06  119.67  3.000
 8D1  C08  C07  C06  121.60  3.000
 8D1  C09  C08  C07  120.68  3.000
 8D1  C09  C08  C03  120.74  3.000
 8D1  C07  C08  C03  118.58  3.000
 8D1  H16  C09  H15  106.39  3.000
 8D1  H16  C09  N10  111.23  3.000
 8D1  H15  C09  N10  108.05  3.000
 8D1  H16  C09  C08  110.96  3.000
 8D1  H15  C09  C08  109.16  3.000
 8D1  N10  C09  C08  110.88  3.000
 8D1  H17  N10  C09  115.17  3.000
 8D1  H17  N10  C11  115.81  3.000
 8D1  C09  N10  C11  120.16  3.000
 8D1  H18  N12  C11  110.44  3.000
 8D1  N15  N14  C13  105.20  3.000
 8D1  N23  N15  N14  115.11  3.000
 8D1  N23  N15  C16  122.26  3.000
 8D1  N14  N15  C16  122.63  3.000
 8D1  N15  N23  C24  104.41  3.000
 8D1  H20  N25  H19  111.64  3.000
 8D1  H20  N25  C24  114.35  3.000
 8D1  H19  N25  C24  114.95  3.000
 8D1  C03  O02  C01  118.92  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
 8D1  CONST_01  C16  N15  N14  C13   180.00   0.0  0
 8D1  CONST_02  N23  N15  N14  C13     0.00   0.0  0
 8D1  CONST_03  N15  N23  C24  C13     0.00   0.0  0
 8D1  CONST_04  C19  C20  C22  C16     0.00   0.0  0
 8D1  CONST_05  C24  N23  N15  C16   180.00   0.0  0
 8D1  CONST_06  C19  C18  C17  C16     0.00   0.0  0
 8D1  CONST_07  C20  C22  C16  C17     0.00   0.0  0
 8D1  CONST_08  N14  N15  C16  C17     0.00   0.0  0
 8D1  CONST_09  N23  N15  C16  C17   180.00   0.0  0
 8D1  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 8D1  CONST_11  C22  C20  C19  C18     0.00   0.0  0
 8D1  CONST_12  C22  C16  C17  C18     0.00   0.0  0
 8D1  CONST_13  N15  C16  C17  C18   180.00   0.0  0
 8D1  CONST_14  N15  C16  C22  C20   180.00   0.0  0
 8D1  CONST_15  N14  N15  C16  C22   180.00   0.0  0
 8D1  CONST_16  N23  N15  C16  C22     0.00   0.0  0
 8D1  CONST_17  N15  N14  C13  C24     0.00   0.0  0
 8D1  CONST_18  N14  N15  N23  C24     0.00   0.0  0
 8D1  CONST_19  C06  C05  C04  C03     0.00   0.0  0
 8D1  CONST_20  C06  C07  C08  C03     0.00   0.0  0
 8D1  CONST_21  C07  C06  C05  C04     0.00   0.0  0
 8D1  CONST_22  C07  C08  C03  C04     0.00   0.0  0
 8D1  CONST_23  C08  C07  C06  C05     0.00   0.0  0
 8D1  CONST_24  C08  C03  C04  C05     0.00   0.0  0
 8D1  CONST_25  N23  C24  C13  N14     0.00   0.0  0
 8D1  CONST_26  N15  N14  C13  C11   180.00   0.0  0
 8D1  CONST_27  N23  C24  C13  C11   180.00   0.0  0
 8D1  CONST_28  C21  C20  C22  C16   180.00   0.0  0
 8D1  CONST_29  C21  C20  C19  C18   180.00   0.0  0
 8D1  CONST_30  C05  C04  C03  O02   180.00   0.0  0
 8D1  CONST_31  C07  C08  C03  O02   180.00   0.0  0
 8D1  CONST_32  C09  C08  C03  C04   180.00   0.0  0
 8D1  CONST_33  C09  C08  C07  C06   180.00   0.0  0
 8D1  CONST_34  N25  C24  C13  N14   180.00   0.0  0
 8D1  CONST_35  N25  C24  N23  N15   180.00   0.0  0
 8D1  CONST_36  H2   C18  C17  C16   180.00   0.0  0
 8D1  CONST_37  H7   C22  C16  C17   180.00   0.0  0
 8D1  CONST_38  H3   C19  C18  C17   180.00   0.0  0
 8D1  CONST_39  H1   C17  C18  C19   180.00   0.0  0
 8D1  CONST_40  H12  C05  C04  C03   180.00   0.0  0
 8D1  CONST_41  H14  C07  C08  C03   180.00   0.0  0
 8D1  CONST_42  H13  C06  C05  C04   180.00   0.0  0
 8D1  CONST_43  H11  C04  C05  C06   180.00   0.0  0
 8D1  CONST_45  H20  N25  C24  C13   180.00   0.0  0
 8D1  CONST_46  C09  N10  C11  C13   180.00   0.0  0
 8D1  CONST_47  H18  N12  C11  C13     0.00   0.0  0
 8D1  CONST_49  N12  C11  N10  C09     0.00   0.0  0
 8D1  Var_01    N12  C11  C13  C24  -155.79  30.0  3
 8D1  Var_02    C04  C03  O02  C01     0.27  30.0  1
 8D1  Var_03    N10  C09  C08  C03    71.56  30.0  2
 8D1  Var_04    H4   C21  C20  C19    75.21  30.0  2
 8D1  Var_05    C08  C09  N10  C11   168.14  30.0  1
 8D1  Var_06    H8   C01  O02  C03    61.53  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
 8D1  plan-1  C11  0.020
 8D1  plan-1  C13  0.020
 8D1  plan-1  C16  0.020
 8D1  plan-1  C24  0.020
 8D1  plan-1  N14  0.020
 8D1  plan-1  N15  0.020
 8D1  plan-1  N23  0.020
 8D1  plan-1  N25  0.020
 8D1  plan-2  C16  0.020
 8D1  plan-2  C17  0.020
 8D1  plan-2  C18  0.020
 8D1  plan-2  C19  0.020
 8D1  plan-2  C20  0.020
 8D1  plan-2  C21  0.020
 8D1  plan-2  C22  0.020
 8D1  plan-2  N15  0.020
 8D1  plan-2  H1   0.020
 8D1  plan-2  H2   0.020
 8D1  plan-2  H3   0.020
 8D1  plan-2  H7   0.020
 8D1  plan-3  C03  0.020
 8D1  plan-3  C04  0.020
 8D1  plan-3  C05  0.020
 8D1  plan-3  C06  0.020
 8D1  plan-3  C07  0.020
 8D1  plan-3  C08  0.020
 8D1  plan-3  C09  0.020
 8D1  plan-3  H11  0.020
 8D1  plan-3  H12  0.020
 8D1  plan-3  H13  0.020
 8D1  plan-3  H14  0.020
 8D1  plan-3  O02  0.020
 8D1  plan-4  C24  0.020
 8D1  plan-4  N25  0.020
 8D1  plan-4  H19  0.020
 8D1  plan-4  H20  0.020
 8D1  plan-5  C11  0.020
 8D1  plan-5  C13  0.020
 8D1  plan-5  C09  0.020
 8D1  plan-5  N10  0.020
 8D1  plan-5  N12  0.020
 8D1  plan-5  H17  0.020
 8D1  plan-5  H18  0.020

