# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:25:43 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nn2c(Cc3ccc4OCOc4c3)nc5cccc(F)c5c2n1
#
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
 HAJ  HAJ  5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine  ligand  37  25  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HAJ
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
 HAJ  F2    F  F     0  -0.291  -4.6813   1.7787  -0.2402
 HAJ  C1    C  CR6   0   0.548  -3.3918   2.1097  -0.1489
 HAJ  C15   C  CR16  0  -0.427  -3.0287   3.4293  -0.1607
 HAJ  C14   C  CR16  0  -0.231  -1.6696   3.7537  -0.0622
 HAJ  C13   C  CR16  0  -0.324  -0.7095   2.7751   0.0445
 HAJ  C12   C  CR66  0   0.240  -1.0813   1.4223   0.0551
 HAJ  C3    C  CR66  0  -0.260  -2.4487   1.0832  -0.0434
 HAJ  N11   N  N     0  -0.453  -0.0973   0.4754   0.1595
 HAJ  C10   C  CR6   0   0.508  -0.4011  -0.7730   0.1698
 HAJ  N9    N  N     0  -0.427  -1.7065  -1.1666   0.0809
 HAJ  N8    N  N     0  -0.324  -2.1504  -2.4403   0.0786
 HAJ  C6    C  CR5   0   0.516  -3.4565  -2.2763  -0.0254
 HAJ  N7    N  NH2   0  -0.849  -4.3338  -3.3060  -0.0107
 HAJ  N5    N  N     0  -0.498  -3.8756  -0.9861  -0.0953
 HAJ  C4    C  CR56  0   0.605  -2.7566  -0.3062  -0.0276
 HAJ  C16   C  CH2   0  -0.637   0.6243  -1.8590   0.2697
 HAJ  C17   C  CR6   0   0.133   2.0254  -1.3341   0.3810
 HAJ  C25   C  CR16  0  -0.322   2.6375  -1.2352   1.6208
 HAJ  C24   C  CR16  0  -0.331   3.9377  -0.7342   1.7679
 HAJ  C23   C  CR56  0   0.286   4.5818  -0.3420   0.6224
 HAJ  C19   C  CR56  0   0.307   3.9774  -0.4405  -0.6220
 HAJ  C18   C  CR16  0  -0.371   2.7071  -0.9315  -0.7779
 HAJ  O22   O  O     0  -0.486   5.8386   0.1467   0.4733
 HAJ  C21   C  CH2   0   0.067   5.9301   0.5786  -0.8773
 HAJ  O20   O  O     0  -0.487   4.8432  -0.0145  -1.5748
 HAJ  H15   H  HCR6  0   0.291  -3.7815   4.2012  -0.2442
 HAJ  H14   H  HCR6  0   0.280  -1.3794   4.7955  -0.0709
 HAJ  H13   H  HCR6  0   0.272   0.3399   3.0255   0.1207
 HAJ  H161  H  HCH2  0   0.301   0.3789  -2.4879   1.1298
 HAJ  H162  H  HCH2  0   0.299   0.5170  -2.5093  -0.6040
 HAJ  H7A   H  HNH2  0   0.396  -3.9642  -4.2190  -0.2188
 HAJ  H7B   H  HNH2  0   0.397  -5.2348  -3.1248  -0.4212
 HAJ  H25   H  HCR6  0   0.255   2.0999  -1.5501   2.5062
 HAJ  H18   H  HCR6  0   0.267   2.2479  -1.0103  -1.7552
 HAJ  H24   H  HCR6  0   0.272   4.4065  -0.6649   2.7401
 HAJ  H211  H  HCH2  0   0.232   5.8506   1.6704  -0.9254
 HAJ  H212  H  HCH2  0   0.246   6.8725   0.2444  -1.3095

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
 HAJ  F2   C1    single    1.335  0.020  1.335
 HAJ  C1   C15   aromatic  1.369  0.020  1.369
 HAJ  C1   C3    aromatic  1.398  0.020  1.398
 HAJ  C15  C14   aromatic  1.401  0.020  1.401
 HAJ  C14  C13   aromatic  1.375  0.020  1.375
 HAJ  C13  C12   aromatic  1.403  0.020  1.403
 HAJ  C12  C3    aromatic  1.412  0.020  1.412
 HAJ  C12  N11   aromatic  1.370  0.020  1.370
 HAJ  C3   C4    aromatic  1.423  0.020  1.423
 HAJ  N11  C10   aromatic  1.285  0.020  1.285
 HAJ  C10  N9    aromatic  1.366  0.020  1.366
 HAJ  C10  C16   single    1.497  0.020  1.497
 HAJ  N9   N8    aromatic  1.349  0.020  1.349
 HAJ  N9   C4    aromatic  1.362  0.020  1.362
 HAJ  N8   C6    aromatic  1.320  0.020  1.320
 HAJ  C6   N7    single    1.353  0.020  1.353
 HAJ  C6   N5    aromatic  1.358  0.020  1.358
 HAJ  N5   C4    aromatic  1.311  0.020  1.311
 HAJ  C16  C17   single    1.500  0.020  1.500
 HAJ  C17  C25   aromatic  1.386  0.020  1.386
 HAJ  C17  C18   aromatic  1.404  0.020  1.404
 HAJ  C25  C24   aromatic  1.401  0.020  1.401
 HAJ  C24  C23   aromatic  1.371  0.020  1.371
 HAJ  C23  C19   aromatic  1.387  0.020  1.387
 HAJ  C23  O22   single    1.357  0.020  1.357
 HAJ  C19  C18   aromatic  1.371  0.020  1.371
 HAJ  C19  O20   single    1.356  0.020  1.356
 HAJ  O22  C21   single    1.421  0.020  1.421
 HAJ  C21  O20   single    1.421  0.020  1.421
 HAJ  C15  H15   single    0.930  0.020  1.080
 HAJ  C14  H14   single    0.930  0.020  1.080
 HAJ  C13  H13   single    0.930  0.020  1.080
 HAJ  C16  H161  single    0.970  0.020  1.090
 HAJ  C16  H162  single    0.970  0.020  1.090
 HAJ  N7   H7A   single    0.890  0.020  1.040
 HAJ  N7   H7B   single    0.890  0.020  1.040
 HAJ  C25  H25   single    0.930  0.020  1.080
 HAJ  C18  H18   single    0.930  0.020  1.080
 HAJ  C24  H24   single    0.930  0.020  1.080
 HAJ  C21  H211  single    0.970  0.020  1.090
 HAJ  C21  H212  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
 HAJ  C3    C1   C15   121.98  3.000
 HAJ  C3    C1   F2    118.35  3.000
 HAJ  C15   C1   F2    119.67  3.000
 HAJ  H15   C15  C14   121.04  3.000
 HAJ  H15   C15  C1    120.27  3.000
 HAJ  C14   C15  C1    118.69  3.000
 HAJ  H14   C14  C13   119.92  3.000
 HAJ  H14   C14  C15   118.87  3.000
 HAJ  C13   C14  C15   121.21  3.000
 HAJ  H13   C13  C12   118.67  3.000
 HAJ  H13   C13  C14   121.21  3.000
 HAJ  C12   C13  C14   120.11  3.000
 HAJ  N11   C12  C3    122.34  3.000
 HAJ  N11   C12  C13   118.48  3.000
 HAJ  C3    C12  C13   119.18  3.000
 HAJ  C4    C3   C12   116.30  3.000
 HAJ  C4    C3   C1    124.88  3.000
 HAJ  C12   C3   C1    118.82  3.000
 HAJ  C10   N11  C12   120.16  3.000
 HAJ  C16   C10  N9    116.73  3.000
 HAJ  C16   C10  N11   122.92  3.000
 HAJ  N9    C10  N11   120.35  3.000
 HAJ  C4    N9   N8    110.04  3.000
 HAJ  C4    N9   C10   124.05  3.000
 HAJ  N8    N9   C10   125.92  3.000
 HAJ  C6    N8   N9    102.03  3.000
 HAJ  N5    C6   N7    121.56  3.000
 HAJ  N5    C6   N8    115.29  3.000
 HAJ  N7    C6   N8    123.10  3.000
 HAJ  H7B   N7   H7A   114.06  3.000
 HAJ  H7B   N7   C6    116.04  3.000
 HAJ  H7A   N7   C6    116.74  3.000
 HAJ  C4    N5   C6    103.09  3.000
 HAJ  N5    C4   N9    109.55  3.000
 HAJ  N5    C4   C3    133.65  3.000
 HAJ  N9    C4   C3    116.80  3.000
 HAJ  H162  C16  H161  105.32  3.000
 HAJ  H162  C16  C17   111.02  3.000
 HAJ  H161  C16  C17   110.64  3.000
 HAJ  H162  C16  C10   108.10  3.000
 HAJ  H161  C16  C10   108.42  3.000
 HAJ  C17   C16  C10   113.01  3.000
 HAJ  C18   C17  C25   120.24  3.000
 HAJ  C18   C17  C16   119.52  3.000
 HAJ  C25   C17  C16   120.24  3.000
 HAJ  H25   C25  C24   118.62  3.000
 HAJ  H25   C25  C17   119.43  3.000
 HAJ  C24   C25  C17   121.95  3.000
 HAJ  H24   C24  C23   121.93  3.000
 HAJ  H24   C24  C25   121.30  3.000
 HAJ  C23   C24  C25   116.77  3.000
 HAJ  O22   C23  C19   109.31  3.000
 HAJ  O22   C23  C24   129.04  3.000
 HAJ  C19   C23  C24   121.63  3.000
 HAJ  O20   C19  C18   128.63  3.000
 HAJ  O20   C19  C23   109.26  3.000
 HAJ  C18   C19  C23   122.10  3.000
 HAJ  H18   C18  C19   121.45  3.000
 HAJ  H18   C18  C17   121.23  3.000
 HAJ  C19   C18  C17   117.32  3.000
 HAJ  C21   O22  C23   105.88  3.000
 HAJ  H212  C21  H211  110.55  3.000
 HAJ  H212  C21  O20   109.81  3.000
 HAJ  H211  C21  O20   109.81  3.000
 HAJ  H212  C21  O22   109.85  3.000
 HAJ  H211  C21  O22   109.87  3.000
 HAJ  O20   C21  O22   106.88  3.000
 HAJ  C21   O20  C19   105.93  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
 HAJ  CONST_01  C13  C14  C15  C1     0.00   0.0  0
 HAJ  CONST_02  C13  C12  C3   C1     0.00   0.0  0
 HAJ  CONST_03  N11  C12  C3   C1   180.00   0.0  0
 HAJ  CONST_04  N9   C4   C3   C1   180.00   0.0  0
 HAJ  CONST_05  N5   C4   C3   C1     0.00   0.0  0
 HAJ  CONST_06  C12  C3   C1   C15    0.00   0.0  0
 HAJ  CONST_07  C4   C3   C1   C15  180.00   0.0  0
 HAJ  CONST_08  C12  C13  C14  C15    0.00   0.0  0
 HAJ  CONST_09  C3   C1   C15  C14    0.00   0.0  0
 HAJ  CONST_10  C3   C12  C13  C14    0.00   0.0  0
 HAJ  CONST_11  N11  C12  C13  C14  180.00   0.0  0
 HAJ  CONST_12  C4   C3   C12  C13  180.00   0.0  0
 HAJ  CONST_13  C10  N11  C12  C13  180.00   0.0  0
 HAJ  CONST_14  N9   C4   C3   C12    0.00   0.0  0
 HAJ  CONST_15  N5   C4   C3   C12  180.00   0.0  0
 HAJ  CONST_16  N9   C10  N11  C12    0.00   0.0  0
 HAJ  CONST_17  C10  N11  C12  C3     0.00   0.0  0
 HAJ  CONST_18  C10  N9   C4   C3     0.00   0.0  0
 HAJ  CONST_19  N8   N9   C4   C3   180.00   0.0  0
 HAJ  CONST_20  C6   N5   C4   C3   180.00   0.0  0
 HAJ  CONST_21  C4   C3   C12  N11    0.00   0.0  0
 HAJ  CONST_22  N8   N9   C10  N11  180.00   0.0  0
 HAJ  CONST_23  C4   N9   C10  N11    0.00   0.0  0
 HAJ  CONST_24  C6   N8   N9   C10  180.00   0.0  0
 HAJ  CONST_25  N5   C4   N9   C10  180.00   0.0  0
 HAJ  CONST_26  N5   C6   N8   N9     0.00   0.0  0
 HAJ  CONST_27  C6   N5   C4   N9     0.00   0.0  0
 HAJ  CONST_28  N5   C4   N9   N8     0.00   0.0  0
 HAJ  CONST_29  C4   N5   C6   N8     0.00   0.0  0
 HAJ  CONST_30  C4   N9   N8   C6     0.00   0.0  0
 HAJ  CONST_31  C23  C24  C25  C17    0.00   0.0  0
 HAJ  CONST_32  C23  C19  C18  C17    0.00   0.0  0
 HAJ  CONST_33  C19  C18  C17  C25    0.00   0.0  0
 HAJ  CONST_34  C19  C23  C24  C25    0.00   0.0  0
 HAJ  CONST_35  C18  C17  C25  C24    0.00   0.0  0
 HAJ  CONST_36  C18  C19  C23  C24    0.00   0.0  0
 HAJ  CONST_37  C14  C15  C1   F2   180.00   0.0  0
 HAJ  CONST_38  C12  C3   C1   F2   180.00   0.0  0
 HAJ  CONST_39  C4   C3   C1   F2     0.00   0.0  0
 HAJ  CONST_40  C16  C10  N11  C12  180.00   0.0  0
 HAJ  CONST_41  N7   C6   N8   N9   180.00   0.0  0
 HAJ  CONST_42  C16  C10  N9   N8     0.00   0.0  0
 HAJ  CONST_43  C4   N5   C6   N7   180.00   0.0  0
 HAJ  CONST_44  C16  C10  N9   C4   180.00   0.0  0
 HAJ  CONST_45  C24  C25  C17  C16  180.00   0.0  0
 HAJ  CONST_46  C19  C18  C17  C16  180.00   0.0  0
 HAJ  CONST_47  H14  C14  C15  C1   180.00   0.0  0
 HAJ  CONST_48  H13  C13  C14  C15  180.00   0.0  0
 HAJ  CONST_49  H15  C15  C14  C13  180.00   0.0  0
 HAJ  CONST_50  H24  C24  C25  C17  180.00   0.0  0
 HAJ  CONST_51  H18  C18  C17  C25  180.00   0.0  0
 HAJ  CONST_52  H25  C25  C24  C23  180.00   0.0  0
 HAJ  Var_01    O20  C21  O22  C23  -16.09  30.0  1
 HAJ  Var_02    O22  C21  O20  C19   16.07  30.0  1
 HAJ  Var_03    C17  C16  C10  N11    1.07  30.0  2
 HAJ  Var_04    C25  C17  C16  C10   98.21  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
 HAJ  plan-1  F2   0.020
 HAJ  plan-1  C1   0.020
 HAJ  plan-1  C15  0.020
 HAJ  plan-1  C14  0.020
 HAJ  plan-1  C13  0.020
 HAJ  plan-1  C12  0.020
 HAJ  plan-1  C3   0.020
 HAJ  plan-1  N11  0.020
 HAJ  plan-1  C10  0.020
 HAJ  plan-1  N9   0.020
 HAJ  plan-1  N8   0.020
 HAJ  plan-1  C6   0.020
 HAJ  plan-1  N7   0.020
 HAJ  plan-1  N5   0.020
 HAJ  plan-1  C4   0.020
 HAJ  plan-1  C16  0.020
 HAJ  plan-1  H15  0.020
 HAJ  plan-1  H14  0.020
 HAJ  plan-1  H13  0.020
 HAJ  plan-2  C16  0.020
 HAJ  plan-2  C17  0.020
 HAJ  plan-2  C25  0.020
 HAJ  plan-2  C24  0.020
 HAJ  plan-2  C23  0.020
 HAJ  plan-2  C19  0.020
 HAJ  plan-2  C18  0.020
 HAJ  plan-2  O22  0.020
 HAJ  plan-2  O20  0.020
 HAJ  plan-2  H25  0.020
 HAJ  plan-2  H18  0.020
 HAJ  plan-2  H24  0.020
 HAJ  plan-3  C6   0.020
 HAJ  plan-3  N7   0.020
 HAJ  plan-3  H7A  0.020
 HAJ  plan-3  H7B  0.020

