# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 08:28:57 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nnn2CCN(c3ccc(Cl)cc3)c4cc(ccc4c12)c5ccc(N)nc5
#
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
 7WY  7WY  5-[7-(4-chlorophenyl)-1-methyl-6,7-dihydro-5H-[1,2,3]triazolo[1,5-d][1,4]benzodiazepin-9-yl]pyridin-2-amine  ligand  48  29  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7WY
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
 7WY  C10  C   CR6   0   0.278  -0.1814  -0.8916  -0.4016
 7WY  C13  C   CR16  0  -0.317   2.0358  -2.0023   0.8630
 7WY  C15  C   CR16  0  -0.338   1.0568  -0.2645  -0.4631
 7WY  C17  C   CR16  0  -0.192   4.4018  -0.1398   1.1426
 7WY  C21  C   CR16  0  -0.106   3.8762   0.5707  -1.0524
 7WY  C24  C   CR16  0  -0.353  -2.2005   1.9338  -1.5238
 7WY  C26  C   CR6   0  -0.069  -2.1461   3.7022   0.0950
 7WY  C28  C   CR16  0  -0.307  -1.2537   1.5479   0.6469
 7WY  C02  C   CR5   0   0.068  -2.3075  -3.4879   1.2523
 7WY  C03  C   CR5   0   0.381  -1.5834  -2.8032   0.2998
 7WY  N04  N   NR5   0  -0.314  -2.3456  -2.8878  -0.8079
 7WY  N05  N   N     0  -0.102  -3.4547  -3.5587  -0.5794
 7WY  N06  N   N     0  -0.318  -3.4414  -3.9213   0.6605
 7WY  C07  C   CH2   0  -0.370  -1.9813  -2.3583  -2.1014
 7WY  C08  C   CH2   0  -0.293  -2.0014  -0.8404  -2.1057
 7WY  N09  N   NT    0  -0.618  -1.3222  -0.2671  -0.9561
 7WY  C11  C   CR6   0   0.008  -0.3061  -2.1108   0.2812
 7WY  C12  C   CR16  0  -0.313   0.8153  -2.6489   0.9084
 7WY  C14  C   CR6   0   0.102   2.1800  -0.8001   0.1652
 7WY  C16  C   CR6   0  -0.025   3.4814  -0.1222   0.0855
 7WY  C18  C   CR16  0  -0.373   5.6060   0.5094   1.0260
 7WY  C19  C   CR6   0   0.453   5.8941   1.1888  -0.1727
 7WY  N20  N   N     0  -0.454   5.0320   1.2052  -1.1884
 7WY  N22  N   NH2   0  -0.830   7.0843   1.8175  -0.3541
 7WY  C23  C   CR6   0   0.349  -1.5795   1.0599  -0.6269
 7WY  C25  C   CR16  0  -0.201  -2.4875   3.2434  -1.1633
 7WY  C27  C   CR16  0  -0.203  -1.5268   2.8543   1.0031
 7WY  H1   H   HCR6  0   0.260   2.8902  -2.4558   1.3485
 7WY  H2   H   HCR6  0   0.267   1.1290   0.6837  -0.9817
 7WY  H3   H   HCR6  0   0.264   4.1635  -0.6506   2.0677
 7WY  H4   H   HCR6  0   0.256   3.2236   0.6016  -1.9198
 7WY  H5   H   HCR6  0   0.281  -2.4601   1.6151  -2.5237
 7WY  H6   H   HCR6  0   0.277  -0.7887   0.9000   1.3780
 7WY  H7   H   HCH3  0   0.254  -1.3289  -4.6092   2.7959
 7WY  H8   H   HCH3  0   0.249  -1.4792  -2.8908   3.1297
 7WY  H9   H   HCH3  0   0.258  -2.8928  -3.9412   3.2493
 7WY  H10  H   HCH2  0   0.289  -0.9968  -2.7471  -2.3645
 7WY  H11  H   HCH2  0   0.310  -2.6916  -2.7300  -2.8365
 7WY  H12  H   HCH2  0   0.254  -1.5701  -0.5064  -3.0570
 7WY  H13  H   HCH2  0   0.263  -3.0400  -0.5061  -2.0820
 7WY  H14  H   HCR6  0   0.262   0.7324  -3.5952   1.4279
 7WY  H15  H   HCR6  0   0.271   6.3179   0.5090   1.8406
 7WY  H16  H   HNH2  0   0.394   7.6231   2.0647   0.4586
 7WY  H17  H   HNH2  0   0.386   7.1451   2.4704  -1.1177
 7WY  H18  H   HCR6  0   0.279  -2.9666   3.8988  -1.8783
 7WY  H19  H   HCR6  0   0.278  -1.2678   3.2030   1.9938
 7WY  C01  C   CH3   0  -0.754  -1.9854  -3.7449   2.6805
 7WY  CL   CL  CL    0  -0.143  -2.4936   5.3427   0.5433

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
 7WY  CL   C26  single    1.736  0.020  1.736
 7WY  C26  C27  aromatic  1.388  0.020  1.388
 7WY  C26  C25  aromatic  1.382  0.020  1.382
 7WY  C27  C28  aromatic  1.381  0.020  1.381
 7WY  C25  C24  aromatic  1.388  0.020  1.388
 7WY  C28  C23  aromatic  1.402  0.020  1.402
 7WY  C24  C23  aromatic  1.398  0.020  1.398
 7WY  C23  N09  single    1.391  0.020  1.391
 7WY  C18  C17  aromatic  1.373  0.020  1.373
 7WY  C18  C19  aromatic  1.408  0.020  1.408
 7WY  N09  C08  single    1.453  0.020  1.453
 7WY  N09  C10  single    1.414  0.020  1.414
 7WY  N22  C19  single    1.358  0.020  1.358
 7WY  C08  C07  single    1.518  0.020  1.518
 7WY  C17  C16  aromatic  1.402  0.020  1.402
 7WY  C19  N20  aromatic  1.332  0.020  1.332
 7WY  C15  C10  aromatic  1.389  0.020  1.389
 7WY  C15  C14  aromatic  1.394  0.020  1.394
 7WY  C10  C11  aromatic  1.403  0.020  1.403
 7WY  C16  C14  single    1.470  0.020  1.470
 7WY  C16  C21  aromatic  1.390  0.020  1.390
 7WY  N20  C21  aromatic  1.325  0.020  1.325
 7WY  C14  C13  aromatic  1.398  0.020  1.398
 7WY  C07  N04  single    1.444  0.020  1.444
 7WY  C11  C03  aromatic  1.453  0.020  1.453
 7WY  C11  C12  aromatic  1.393  0.020  1.393
 7WY  N04  C03  aromatic  1.347  0.020  1.347
 7WY  N04  N05  aromatic  1.316  0.020  1.316
 7WY  C03  C02  aromatic  1.378  0.020  1.378
 7WY  C13  C12  aromatic  1.382  0.020  1.382
 7WY  N05  N06  aromatic  1.292  0.020  1.292
 7WY  C02  N06  aromatic  1.350  0.020  1.350
 7WY  C02  C01  single    1.487  0.020  1.487
 7WY  C13  H1   single    0.930  0.020  1.080
 7WY  C15  H2   single    0.930  0.020  1.080
 7WY  C17  H3   single    0.930  0.020  1.080
 7WY  C21  H4   single    0.930  0.020  1.080
 7WY  C24  H5   single    0.930  0.020  1.080
 7WY  C28  H6   single    0.930  0.020  1.080
 7WY  C01  H7   single    0.970  0.020  1.090
 7WY  C01  H8   single    0.970  0.020  1.090
 7WY  C01  H9   single    0.970  0.020  1.090
 7WY  C07  H10  single    0.970  0.020  1.090
 7WY  C07  H11  single    0.970  0.020  1.090
 7WY  C08  H12  single    0.970  0.020  1.090
 7WY  C08  H13  single    0.970  0.020  1.090
 7WY  C12  H14  single    0.930  0.020  1.080
 7WY  C18  H15  single    0.930  0.020  1.080
 7WY  N22  H16  single    0.890  0.020  1.040
 7WY  N22  H17  single    0.890  0.020  1.040
 7WY  C25  H18  single    0.930  0.020  1.080
 7WY  C27  H19  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
 7WY  C11  C10  N09  120.20  3.000
 7WY  C11  C10  C15  119.54  3.000
 7WY  N09  C10  C15  120.15  3.000
 7WY  H1   C13  C14  120.20  3.000
 7WY  H1   C13  C12  119.11  3.000
 7WY  C14  C13  C12  120.66  3.000
 7WY  H2   C15  C14  119.89  3.000
 7WY  H2   C15  C10  118.41  3.000
 7WY  C14  C15  C10  121.65  3.000
 7WY  H3   C17  C18  119.23  3.000
 7WY  H3   C17  C16  120.37  3.000
 7WY  C18  C17  C16  120.39  3.000
 7WY  H4   C21  N20  115.37  3.000
 7WY  H4   C21  C16  119.84  3.000
 7WY  N20  C21  C16  124.79  3.000
 7WY  H5   C24  C25  117.95  3.000
 7WY  H5   C24  C23  121.05  3.000
 7WY  C25  C24  C23  121.00  3.000
 7WY  CL   C26  C27  119.84  3.000
 7WY  C27  C26  C25  120.20  3.000
 7WY  CL   C26  C25  119.96  3.000
 7WY  H6   C28  C27  118.49  3.000
 7WY  H6   C28  C23  120.35  3.000
 7WY  C27  C28  C23  121.16  3.000
 7WY  N06  C02  C03  107.32  3.000
 7WY  N06  C02  C01  123.20  3.000
 7WY  C03  C02  C01  129.48  3.000
 7WY  C11  C03  N04  121.11  3.000
 7WY  N04  C03  C02  103.87  3.000
 7WY  C11  C03  C02  135.02  3.000
 7WY  C07  N04  N05  123.71  3.000
 7WY  N05  N04  C03  111.47  3.000
 7WY  C07  N04  C03  124.79  3.000
 7WY  N06  N05  N04  107.52  3.000
 7WY  N05  N06  C02  109.83  3.000
 7WY  H11  C07  H10  107.73  3.000
 7WY  H11  C07  C08  109.34  3.000
 7WY  H10  C07  C08  111.58  3.000
 7WY  H11  C07  N04  108.37  3.000
 7WY  H10  C07  N04  108.24  3.000
 7WY  C08  C07  N04  111.45  3.000
 7WY  H13  C08  H12  107.45  3.000
 7WY  H13  C08  N09  107.87  3.000
 7WY  H12  C08  N09  112.47  3.000
 7WY  H13  C08  C07  108.60  3.000
 7WY  H12  C08  C07  107.57  3.000
 7WY  N09  C08  C07  112.71  3.000
 7WY  C23  N09  C08  118.50  3.000
 7WY  C08  N09  C10  120.88  3.000
 7WY  C23  N09  C10  118.54  3.000
 7WY  C12  C11  C03  121.18  3.000
 7WY  C12  C11  C10  118.90  3.000
 7WY  C03  C11  C10  119.90  3.000
 7WY  H14  C12  C11  119.48  3.000
 7WY  H14  C12  C13  119.49  3.000
 7WY  C11  C12  C13  121.03  3.000
 7WY  C16  C14  C15  120.79  3.000
 7WY  C16  C14  C13  121.01  3.000
 7WY  C15  C14  C13  118.20  3.000
 7WY  C14  C16  C21  121.74  3.000
 7WY  C21  C16  C17  115.93  3.000
 7WY  C14  C16  C17  122.33  3.000
 7WY  H15  C18  C19  120.45  3.000
 7WY  H15  C18  C17  120.86  3.000
 7WY  C19  C18  C17  118.69  3.000
 7WY  N22  C19  N20  117.35  3.000
 7WY  N20  C19  C18  121.51  3.000
 7WY  N22  C19  C18  121.10  3.000
 7WY  C19  N20  C21  118.69  3.000
 7WY  H17  N22  H16  114.92  3.000
 7WY  H17  N22  C19  117.03  3.000
 7WY  H16  N22  C19  118.37  3.000
 7WY  N09  C23  C28  120.26  3.000
 7WY  N09  C23  C24  121.78  3.000
 7WY  C28  C23  C24  117.93  3.000
 7WY  H18  C25  C26  120.67  3.000
 7WY  H18  C25  C24  119.43  3.000
 7WY  C26  C25  C24  119.90  3.000
 7WY  H19  C27  C28  119.58  3.000
 7WY  H19  C27  C26  120.60  3.000
 7WY  C28  C27  C26  119.81  3.000
 7WY  H9   C01  H8   108.25  3.000
 7WY  H9   C01  H7   107.66  3.000
 7WY  H8   C01  H7   107.32  3.000
 7WY  H9   C01  C02  110.64  3.000
 7WY  H8   C01  C02  111.17  3.000
 7WY  H7   C01  C02  111.64  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
 7WY  CONST_01  C16  C14  C15  C10  180.00   0.0  0
 7WY  CONST_02  C13  C14  C15  C10    0.00   0.0  0
 7WY  CONST_07  C12  C13  C14  C15    0.00   0.0  0
 7WY  CONST_08  N20  C19  C18  C17    0.00   0.0  0
 7WY  CONST_09  N20  C21  C16  C17    0.00   0.0  0
 7WY  CONST_10  C18  C17  C16  C21    0.00   0.0  0
 7WY  CONST_11  C18  C19  N20  C21    0.00   0.0  0
 7WY  CONST_12  C27  C26  C25  C24    0.00   0.0  0
 7WY  CONST_13  C27  C28  C23  C24    0.00   0.0  0
 7WY  CONST_14  C23  C28  C27  C26    0.00   0.0  0
 7WY  CONST_15  C23  C24  C25  C26    0.00   0.0  0
 7WY  CONST_16  C25  C26  C27  C28    0.00   0.0  0
 7WY  CONST_17  C25  C24  C23  C28    0.00   0.0  0
 7WY  CONST_18  N04  N05  N06  C02    0.00   0.0  0
 7WY  CONST_19  N05  N06  C02  C03    0.00   0.0  0
 7WY  CONST_20  C14  C13  C12  C11    0.00   0.0  0
 7WY  CONST_21  C16  C14  C13  C12  180.00   0.0  0
 7WY  CONST_22  C18  C17  C16  C14  180.00   0.0  0
 7WY  CONST_23  N20  C21  C16  C14  180.00   0.0  0
 7WY  CONST_24  C19  C18  C17  C16    0.00   0.0  0
 7WY  CONST_25  C19  N20  C21  C16    0.00   0.0  0
 7WY  CONST_26  C27  C28  C23  N09  180.00   0.0  0
 7WY  CONST_27  C25  C24  C23  N09  180.00   0.0  0
 7WY  CONST_28  N22  C19  C18  C17  180.00   0.0  0
 7WY  CONST_29  N22  C19  N20  C21  180.00   0.0  0
 7WY  CONST_30  CL   C26  C25  C24  180.00   0.0  0
 7WY  CONST_31  CL   C26  C27  C28  180.00   0.0  0
 7WY  CONST_32  N05  N06  C02  C01  180.00   0.0  0
 7WY  CONST_33  H2   C15  C14  C13  180.00   0.0  0
 7WY  CONST_34  H1   C13  C14  C15  180.00   0.0  0
 7WY  CONST_35  H4   C21  C16  C17  180.00   0.0  0
 7WY  CONST_36  H3   C17  C16  C21  180.00   0.0  0
 7WY  CONST_37  H6   C28  C23  C24  180.00   0.0  0
 7WY  CONST_38  H5   C24  C25  C26  180.00   0.0  0
 7WY  CONST_39  H14  C12  C13  C14  180.00   0.0  0
 7WY  CONST_40  H15  C18  C17  C16  180.00   0.0  0
 7WY  CONST_41  H19  C27  C28  C23  180.00   0.0  0
 7WY  CONST_42  H18  C25  C24  C23  180.00   0.0  0
 7WY  Var_01    H7   C01  C02  C03  -83.26  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
 7WY  plan-1  C24  0.020
 7WY  plan-1  C26  0.020
 7WY  plan-1  C28  0.020
 7WY  plan-1  N09  0.020
 7WY  plan-1  C23  0.020
 7WY  plan-1  C25  0.020
 7WY  plan-1  C27  0.020
 7WY  plan-1  H5   0.020
 7WY  plan-1  H6   0.020
 7WY  plan-1  H18  0.020
 7WY  plan-1  H19  0.020
 7WY  plan-1  CL   0.020
 7WY  plan-2  C17  0.020
 7WY  plan-2  C21  0.020
 7WY  plan-2  C14  0.020
 7WY  plan-2  C16  0.020
 7WY  plan-2  C18  0.020
 7WY  plan-2  C19  0.020
 7WY  plan-2  N20  0.020
 7WY  plan-2  N22  0.020
 7WY  plan-2  H3   0.020
 7WY  plan-2  H4   0.020
 7WY  plan-2  H15  0.020
 7WY  plan-3  C02  0.020
 7WY  plan-3  C03  0.020
 7WY  plan-3  N04  0.020
 7WY  plan-3  N05  0.020
 7WY  plan-3  N06  0.020
 7WY  plan-3  C07  0.020
 7WY  plan-3  C11  0.020
 7WY  plan-3  C01  0.020
 7WY  plan-4  C10  0.020
 7WY  plan-4  C13  0.020
 7WY  plan-4  C15  0.020
 7WY  plan-4  C03  0.020
 7WY  plan-4  N09  0.020
 7WY  plan-4  C11  0.020
 7WY  plan-4  C12  0.020
 7WY  plan-4  C14  0.020
 7WY  plan-4  C16  0.020
 7WY  plan-4  H1   0.020
 7WY  plan-4  H2   0.020
 7WY  plan-4  H14  0.020
 7WY  plan-5  C19  0.020
 7WY  plan-5  N22  0.020
 7WY  plan-5  H16  0.020
 7WY  plan-5  H17  0.020

