# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 10:47:52 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCc1nnc2cc(c3ccccc3)c4cc(Cl)ccc4n12
#
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
 8AJ  8AJ  2-(7-chloro-5-phenyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)-N,N-dimethylethan-1-amine  ligand  44  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8AJ
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
 8AJ  C10  C   CR16  0  -0.220   0.8800   2.3439  -0.2070
 8AJ  C13  C   CR6   0  -0.032  -0.4885   2.5058  -0.0314
 8AJ  C15  C   CR16  0  -0.286  -3.8781  -0.2739  -0.8851
 8AJ  C17  C   CH3   0  -0.528   6.1003   0.4136  -0.3927
 8AJ  N01  N   N     0  -0.663   1.0736  -1.3535  -0.2707
 8AJ  C01  C   CR66  0   0.378   0.5837  -0.0475  -0.2164
 8AJ  C02  C   CR56  0   0.477   0.2481  -2.4423  -0.1324
 8AJ  C03  C   CR5   0   0.426   2.3235  -1.8974  -0.4527
 8AJ  C04  C   CR66  0   0.000  -0.8089   0.1159  -0.0559
 8AJ  C05  C   CR16  0  -0.298   1.4105   1.0743  -0.2936
 8AJ  C06  C   CR16  0  -0.427  -1.1524  -2.2777   0.0237
 8AJ  N02  N   N     0  -0.347   0.9407  -3.5473  -0.2157
 8AJ  N03  N   N     0  -0.317   2.2243  -3.1970  -0.4152
 8AJ  C07  C   CH2   0  -0.604   3.5995  -1.1715  -0.6580
 8AJ  C08  C   CR6   0   0.203  -1.6863  -1.0380   0.0371
 8AJ  C09  C   CR16  0  -0.306  -1.3219   1.4152   0.0471
 8AJ  C11  C   CH2   0  -0.292   4.1413  -0.5333   0.6321
 8AJ  C12  C   CR6   0   0.015  -3.1523  -0.8728   0.1448
 8AJ  N    N   NT    0  -0.408   4.8917   0.6750   0.3617
 8AJ  C14  C   CR16  0  -0.285  -3.8304  -1.3552   1.2615
 8AJ  CL   CL  CL    0  -0.113  -1.1485   4.0984   0.0978
 8AJ  C16  C   CH3   0  -0.518   5.1832   1.3918   1.5851
 8AJ  C18  C   CR16  0  -0.242  -5.2113  -1.2387   1.3492
 8AJ  C19  C   CR16  0  -0.240  -5.2576  -0.1618  -0.7976
 8AJ  C    C   CR16  0  -0.258  -5.9276  -0.6421   0.3210
 8AJ  H1   H   HCR6  0   0.294   1.5359   3.2009  -0.2678
 8AJ  H2   H   HCR6  0   0.265  -3.3641   0.0953  -1.7642
 8AJ  H3   H   HCH3  0   0.243   5.8675  -0.0605  -1.3464
 8AJ  H4   H   HCH3  0   0.238   6.6085   1.3528  -0.6134
 8AJ  H5   H   HCH3  0   0.196   6.8097  -0.2371   0.1421
 8AJ  H6   H   HCR6  0   0.302   2.4797   0.9959  -0.4107
 8AJ  H7   H   HCR6  0   0.287  -1.7655  -3.1658   0.0905
 8AJ  H8   H   HCH2  0   0.295   4.3080  -1.8983  -1.0546
 8AJ  H9   H   HCR6  0   0.293  -2.3823   1.5589   0.1976
 8AJ  H10  H   HCH2  0   0.252   3.3152  -0.2650   1.2961
 8AJ  H11  H   HCR6  0   0.259  -3.2752  -1.8150   2.0694
 8AJ  H12  H   HCH3  0   0.196   5.8084   0.8195   2.2876
 8AJ  H13  H   HCH3  0   0.234   5.7063   2.3209   1.3557
 8AJ  H14  H   HCH3  0   0.233   4.2552   1.6505   2.0972
 8AJ  H15  H   HCR6  0   0.262  -5.7255  -1.6148   2.2239
 8AJ  H16  H   HCR6  0   0.262  -5.8092   0.2978  -1.6072
 8AJ  H17  H   HCR6  0   0.261  -7.0039  -0.5515   0.3898
 8AJ  H18  H   HCH2  0   0.278   3.4780  -0.4117  -1.4335
 8AJ  H19  H   HCH2  0   0.234   4.7354  -1.2823   1.1808

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
 8AJ  N02  N03  aromatic  1.345  0.020  1.345
 8AJ  N02  C02  aromatic  1.307  0.020  1.307
 8AJ  N03  C03  aromatic  1.304  0.020  1.304
 8AJ  C16  N    single    1.448  0.020  1.448
 8AJ  C11  N    single    1.448  0.020  1.448
 8AJ  C11  C07  single    1.538  0.020  1.538
 8AJ  C02  C06  aromatic  1.419  0.020  1.419
 8AJ  C02  N01  aromatic  1.373  0.020  1.373
 8AJ  C03  C07  single    1.482  0.020  1.482
 8AJ  C03  N01  aromatic  1.375  0.020  1.375
 8AJ  C06  C08  aromatic  1.350  0.020  1.350
 8AJ  N    C17  single    1.448  0.020  1.448
 8AJ  N01  C01  aromatic  1.396  0.020  1.396
 8AJ  C08  C12  single    1.479  0.020  1.479
 8AJ  C08  C04  aromatic  1.453  0.020  1.453
 8AJ  C12  C14  aromatic  1.393  0.020  1.393
 8AJ  C12  C15  aromatic  1.395  0.020  1.395
 8AJ  C14  C18  aromatic  1.389  0.020  1.389
 8AJ  C15  C19  aromatic  1.387  0.020  1.387
 8AJ  C01  C04  aromatic  1.411  0.020  1.411
 8AJ  C01  C05  aromatic  1.396  0.020  1.396
 8AJ  C18  C    aromatic  1.388  0.020  1.388
 8AJ  C19  C    aromatic  1.390  0.020  1.390
 8AJ  C04  C09  aromatic  1.401  0.020  1.401
 8AJ  C05  C10  aromatic  1.379  0.020  1.379
 8AJ  C09  C13  aromatic  1.375  0.020  1.375
 8AJ  C10  C13  aromatic  1.389  0.020  1.389
 8AJ  C13  CL   single    1.729  0.020  1.729
 8AJ  C10  H1   single    0.930  0.020  1.080
 8AJ  C15  H2   single    0.930  0.020  1.080
 8AJ  C17  H3   single    0.970  0.020  1.090
 8AJ  C17  H4   single    0.970  0.020  1.090
 8AJ  C17  H5   single    0.970  0.020  1.090
 8AJ  C05  H6   single    0.930  0.020  1.080
 8AJ  C06  H7   single    0.930  0.020  1.080
 8AJ  C07  H8   single    0.970  0.020  1.090
 8AJ  C09  H9   single    0.930  0.020  1.080
 8AJ  C11  H10  single    0.970  0.020  1.090
 8AJ  C14  H11  single    0.930  0.020  1.080
 8AJ  C16  H12  single    0.970  0.020  1.090
 8AJ  C16  H13  single    0.970  0.020  1.090
 8AJ  C16  H14  single    0.970  0.020  1.090
 8AJ  C18  H15  single    0.930  0.020  1.080
 8AJ  C19  H16  single    0.930  0.020  1.080
 8AJ  C    H17  single    0.930  0.020  1.080
 8AJ  C07  H18  single    0.970  0.020  1.090
 8AJ  C11  H19  single    0.970  0.020  1.090

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
 8AJ  H1   C10  C05  119.54  3.000
 8AJ  H1   C10  C13  120.83  3.000
 8AJ  C05  C10  C13  119.63  3.000
 8AJ  CL   C13  C09  119.68  3.000
 8AJ  CL   C13  C10  119.53  3.000
 8AJ  C09  C13  C10  120.79  3.000
 8AJ  H2   C15  C19  119.71  3.000
 8AJ  H2   C15  C12  119.91  3.000
 8AJ  C19  C15  C12  120.37  3.000
 8AJ  H5   C17  H4   107.88  3.000
 8AJ  H5   C17  H3   107.79  3.000
 8AJ  H4   C17  H3   107.28  3.000
 8AJ  H5   C17  N    113.03  3.000
 8AJ  H4   C17  N    109.80  3.000
 8AJ  H3   C17  N    110.85  3.000
 8AJ  C03  N01  C02  104.25  3.000
 8AJ  C03  N01  C01  133.96  3.000
 8AJ  C02  N01  C01  121.80  3.000
 8AJ  C05  C01  C04  119.86  3.000
 8AJ  C05  C01  N01  122.82  3.000
 8AJ  C04  C01  N01  117.32  3.000
 8AJ  N02  C02  C06  128.93  3.000
 8AJ  C06  C02  N01  120.83  3.000
 8AJ  N02  C02  N01  110.21  3.000
 8AJ  C07  C03  N03  123.89  3.000
 8AJ  C07  C03  N01  127.37  3.000
 8AJ  N03  C03  N01  108.74  3.000
 8AJ  C09  C04  C08  120.73  3.000
 8AJ  C09  C04  C01  118.50  3.000
 8AJ  C08  C04  C01  120.75  3.000
 8AJ  H6   C05  C01  122.34  3.000
 8AJ  H6   C05  C10  117.08  3.000
 8AJ  C01  C05  C10  120.58  3.000
 8AJ  H7   C06  C08  121.97  3.000
 8AJ  H7   C06  C02  118.12  3.000
 8AJ  C08  C06  C02  119.87  3.000
 8AJ  N03  N02  C02  107.16  3.000
 8AJ  N02  N03  C03  109.65  3.000
 8AJ  H18  C07  H8   106.13  3.000
 8AJ  H18  C07  C11  110.25  3.000
 8AJ  H8   C07  C11  110.67  3.000
 8AJ  H18  C07  C03  110.07  3.000
 8AJ  H8   C07  C03  106.47  3.000
 8AJ  C11  C07  C03  112.97  3.000
 8AJ  C12  C08  C06  119.69  3.000
 8AJ  C12  C08  C04  120.97  3.000
 8AJ  C06  C08  C04  119.34  3.000
 8AJ  H9   C09  C04  119.54  3.000
 8AJ  H9   C09  C13  119.82  3.000
 8AJ  C04  C09  C13  120.64  3.000
 8AJ  H19  C11  H10  105.77  3.000
 8AJ  H19  C11  N    112.38  3.000
 8AJ  H10  C11  N    107.47  3.000
 8AJ  H19  C11  C07  108.99  3.000
 8AJ  H10  C11  C07  110.19  3.000
 8AJ  N    C11  C07  111.85  3.000
 8AJ  C14  C12  C08  120.15  3.000
 8AJ  C14  C12  C15  119.17  3.000
 8AJ  C08  C12  C15  120.65  3.000
 8AJ  C16  N    C11  111.08  3.000
 8AJ  C11  N    C17  112.28  3.000
 8AJ  C16  N    C17  111.19  3.000
 8AJ  H11  C14  C18  119.89  3.000
 8AJ  H11  C14  C12  119.72  3.000
 8AJ  C18  C14  C12  120.39  3.000
 8AJ  H14  C16  H13  107.74  3.000
 8AJ  H14  C16  H12  107.87  3.000
 8AJ  H13  C16  H12  107.74  3.000
 8AJ  H14  C16  N    110.05  3.000
 8AJ  H13  C16  N    109.91  3.000
 8AJ  H12  C16  N    113.34  3.000
 8AJ  H15  C18  C    120.20  3.000
 8AJ  H15  C18  C14  119.64  3.000
 8AJ  C    C18  C14  120.16  3.000
 8AJ  H16  C19  C    120.22  3.000
 8AJ  H16  C19  C15  119.62  3.000
 8AJ  C    C19  C15  120.16  3.000
 8AJ  H17  C    C19  120.12  3.000
 8AJ  H17  C    C18  120.14  3.000
 8AJ  C19  C    C18  119.74  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
 8AJ  CONST_01  N01  C01  C05  C10   180.00   0.0  0
 8AJ  CONST_02  C04  C01  C05  C10     0.00   0.0  0
 8AJ  CONST_03  C04  C09  C13  C10     0.00   0.0  0
 8AJ  CONST_04  C08  C04  C09  C13   180.00   0.0  0
 8AJ  CONST_05  C01  C04  C09  C13     0.00   0.0  0
 8AJ  CONST_06  C01  C05  C10  C13     0.00   0.0  0
 8AJ  CONST_09  C18  C14  C12  C15     0.00   0.0  0
 8AJ  CONST_10  C18  C    C19  C15     0.00   0.0  0
 8AJ  CONST_11  N03  N02  C02  N01     0.00   0.0  0
 8AJ  CONST_12  C08  C06  C02  N01     0.00   0.0  0
 8AJ  CONST_13  N02  N03  C03  N01     0.00   0.0  0
 8AJ  CONST_14  C08  C04  C01  N01     0.00   0.0  0
 8AJ  CONST_15  C09  C04  C01  N01   180.00   0.0  0
 8AJ  CONST_16  N02  C02  N01  C01   180.00   0.0  0
 8AJ  CONST_17  C06  C02  N01  C01     0.00   0.0  0
 8AJ  CONST_18  N03  C03  N01  C01   180.00   0.0  0
 8AJ  CONST_19  C06  C08  C04  C01     0.00   0.0  0
 8AJ  CONST_20  C12  C08  C04  C01   180.00   0.0  0
 8AJ  CONST_21  C03  N03  N02  C02     0.00   0.0  0
 8AJ  CONST_22  C12  C08  C06  C02   180.00   0.0  0
 8AJ  CONST_23  C04  C08  C06  C02     0.00   0.0  0
 8AJ  CONST_24  N03  C03  N01  C02     0.00   0.0  0
 8AJ  CONST_25  C04  C01  N01  C02     0.00   0.0  0
 8AJ  CONST_26  C05  C01  N01  C02   180.00   0.0  0
 8AJ  CONST_27  N02  C02  N01  C03     0.00   0.0  0
 8AJ  CONST_28  C06  C02  N01  C03   180.00   0.0  0
 8AJ  CONST_29  C04  C01  N01  C03   180.00   0.0  0
 8AJ  CONST_30  C05  C01  N01  C03     0.00   0.0  0
 8AJ  CONST_32  C08  C04  C01  C05   180.00   0.0  0
 8AJ  CONST_33  C09  C04  C01  C05     0.00   0.0  0
 8AJ  CONST_34  C09  C13  C10  C05     0.00   0.0  0
 8AJ  CONST_35  N03  N02  C02  C06   180.00   0.0  0
 8AJ  CONST_37  C09  C04  C08  C06   180.00   0.0  0
 8AJ  CONST_38  C08  C06  C02  N02   180.00   0.0  0
 8AJ  CONST_39  C18  C14  C12  C08   180.00   0.0  0
 8AJ  CONST_40  C19  C15  C12  C08   180.00   0.0  0
 8AJ  CONST_41  C12  C08  C04  C09     0.00   0.0  0
 8AJ  CONST_42  C    C18  C14  C12     0.00   0.0  0
 8AJ  CONST_43  C    C19  C15  C12     0.00   0.0  0
 8AJ  CONST_44  C19  C15  C12  C14     0.00   0.0  0
 8AJ  CONST_45  C19  C    C18  C14     0.00   0.0  0
 8AJ  CONST_46  C07  C03  N01  C01     0.00   0.0  0
 8AJ  CONST_47  C07  C03  N01  C02   180.00   0.0  0
 8AJ  CONST_48  CL   C13  C09  C04   180.00   0.0  0
 8AJ  CONST_49  CL   C13  C10  C05   180.00   0.0  0
 8AJ  CONST_50  C07  C03  N03  N02   180.00   0.0  0
 8AJ  CONST_51  H9   C09  C13  C10   180.00   0.0  0
 8AJ  CONST_52  H6   C05  C10  C13   180.00   0.0  0
 8AJ  CONST_53  H11  C14  C12  C15   180.00   0.0  0
 8AJ  CONST_54  H17  C    C19  C15   180.00   0.0  0
 8AJ  CONST_55  H7   C06  C02  N01   180.00   0.0  0
 8AJ  CONST_56  H1   C10  C05  C01   180.00   0.0  0
 8AJ  CONST_57  H2   C15  C12  C08     0.00   0.0  0
 8AJ  CONST_58  H15  C18  C14  C12   180.00   0.0  0
 8AJ  CONST_59  H16  C19  C15  C12   180.00   0.0  0
 8AJ  Var_01    C11  C07  C03  N01    74.80  30.0  2
 8AJ  Var_02    N    C11  C07  C03  -149.39  30.0  1
 8AJ  Var_03    C07  C11  N    C17   -65.29  30.0  1
 8AJ  Var_04    H12  C16  N    C17   -63.75  30.0  3
 8AJ  Var_05    H3   C17  N    C11    59.02  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
 8AJ  plan-1  C15  0.020
 8AJ  plan-1  C08  0.020
 8AJ  plan-1  C12  0.020
 8AJ  plan-1  C14  0.020
 8AJ  plan-1  C18  0.020
 8AJ  plan-1  C19  0.020
 8AJ  plan-1  C    0.020
 8AJ  plan-1  H2   0.020
 8AJ  plan-1  H11  0.020
 8AJ  plan-1  H15  0.020
 8AJ  plan-1  H16  0.020
 8AJ  plan-1  H17  0.020
 8AJ  plan-2  C10  0.020
 8AJ  plan-2  C13  0.020
 8AJ  plan-2  N01  0.020
 8AJ  plan-2  C01  0.020
 8AJ  plan-2  C02  0.020
 8AJ  plan-2  C03  0.020
 8AJ  plan-2  C04  0.020
 8AJ  plan-2  C05  0.020
 8AJ  plan-2  C06  0.020
 8AJ  plan-2  N02  0.020
 8AJ  plan-2  N03  0.020
 8AJ  plan-2  C07  0.020
 8AJ  plan-2  C08  0.020
 8AJ  plan-2  C09  0.020
 8AJ  plan-2  C12  0.020
 8AJ  plan-2  CL   0.020
 8AJ  plan-2  H1   0.020
 8AJ  plan-2  H6   0.020
 8AJ  plan-2  H7   0.020
 8AJ  plan-2  H9   0.020

