# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 22:09:16 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: 2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(n1)c2nc(Nc3ccncc3)c4ccccc4n2
#
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
 855  855  2-(6-methylpyridin-2-yl)-N-pyridin-4-ylquinazolin-4-amine  ligand  39  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_855
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
 855  C1    C  CH3   0  -0.720   4.7343   0.6027   0.1060
 855  C2    C  CR6   0   0.233   3.6307   1.6161   0.0709
 855  C3    C  CR16  0  -0.335   3.9025   2.9843   0.0800
 855  C4    C  CR16  0  -0.142   2.8440   3.8763   0.0734
 855  C5    C  CR16  0  -0.314   1.5477   3.3870   0.0541
 855  C6    C  CR6   0   0.138   1.3688   2.0081   0.0413
 855  N7    N  N     0  -0.421   2.3871   1.1536   0.0506
 855  C8    C  CR6   0   0.366   0.0032   1.4191   0.0082
 855  N9    N  N     0  -0.479  -0.0538   0.0789  -0.0039
 855  C10   C  CR6   0   0.557  -1.2220  -0.5023  -0.0372
 855  C12   C  CR6   0   0.453  -0.2615  -2.7948  -0.0404
 855  C17   C  CR16  0  -0.387   1.1081  -2.5159  -0.0212
 855  C16   C  CR16  0  -0.074   1.9898  -3.5860  -0.0202
 855  N15   N  N     0  -0.419   1.6391  -4.8656  -0.0346
 855  C14   C  CR16  0  -0.063   0.3331  -5.1188  -0.0523
 855  C13   C  CR16  0  -0.435  -0.6408  -4.1413  -0.0564
 855  C18   C  CR66  0  -0.030  -2.4350   0.2679  -0.0638
 855  C19   C  CR16  0  -0.310  -3.7384  -0.2599  -0.1072
 855  C20   C  CR16  0  -0.249  -4.8234   0.5793  -0.1290
 855  C21   C  CR16  0  -0.245  -4.6397   1.9729  -0.1083
 855  C22   C  CR16  0  -0.313  -3.3795   2.5094  -0.0669
 855  C23   C  CR66  0   0.256  -2.2488   1.6679  -0.0446
 855  N24   N  N     0  -0.478  -1.0154   2.2317  -0.0081
 855  N5    N  NH1   0  -0.784  -1.2837  -1.8591  -0.0463
 855  H1    H  HCH3  0   0.255   4.9401   0.2973   1.1342
 855  H1A   H  HCH3  0   0.248   4.4541  -0.2906  -0.4502
 855  H1B   H  HCH3  0   0.245   5.6600   0.9984  -0.3089
 855  H3    H  HCR6  0   0.267   4.9254   3.3376   0.0909
 855  H4    H  HCR6  0   0.272   3.0246   4.9432   0.0785
 855  H5    H  HCR6  0   0.268   0.6975   4.0529   0.0439
 855  H17   H  HCR6  0   0.327   1.4837  -1.5049  -0.0064
 855  H14   H  HCR6  0   0.266   0.0386  -6.1623  -0.0637
 855  H13   H  HCR6  0   0.282  -1.6862  -4.4254  -0.0722
 855  H19   H  HCR6  0   0.261  -3.9141  -1.3283  -0.1251
 855  H20   H  HCR6  0   0.273  -5.8230   0.1680  -0.1636
 855  H21   H  HCR6  0   0.272  -5.5024   2.6256  -0.1264
 855  H22   H  HCR6  0   0.268  -3.2262   3.5805  -0.0519
 855  H141  H  HNH1  0   0.431  -2.2060  -2.2632  -0.0650
 855  H16   H  HCR6  0   0.260   3.0549  -3.3799  -0.0059

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
 855  C1   C2    single    1.499  0.020  1.499
 855  C2   C3    aromatic  1.395  0.020  1.395
 855  C2   N7    aromatic  1.327  0.020  1.327
 855  C3   C4    aromatic  1.384  0.020  1.384
 855  C4   C5    aromatic  1.386  0.020  1.386
 855  C5   C6    aromatic  1.391  0.020  1.391
 855  C6   N7    aromatic  1.329  0.020  1.329
 855  C6   C8    single    1.488  0.020  1.488
 855  C8   N9    aromatic  1.341  0.020  1.341
 855  C8   N24   aromatic  1.303  0.020  1.303
 855  N9   C10   aromatic  1.305  0.020  1.305
 855  C10  C18   aromatic  1.437  0.020  1.437
 855  C12  C17   aromatic  1.398  0.020  1.398
 855  C12  C13   aromatic  1.399  0.020  1.399
 855  C12  N5    single    1.386  0.020  1.386
 855  C17  C16   aromatic  1.387  0.020  1.387
 855  C16  N15   aromatic  1.327  0.020  1.327
 855  N15  C14   aromatic  1.330  0.020  1.330
 855  C14  C13   aromatic  1.380  0.020  1.380
 855  C18  C19   aromatic  1.407  0.020  1.407
 855  C18  C23   aromatic  1.412  0.020  1.412
 855  C19  C20   aromatic  1.372  0.020  1.372
 855  C20  C21   aromatic  1.406  0.020  1.406
 855  C21  C22   aromatic  1.370  0.020  1.370
 855  C22  C23   aromatic  1.410  0.020  1.410
 855  C23  N24   aromatic  1.357  0.020  1.357
 855  N5   C10   single    1.358  0.020  1.358
 855  C1   H1    single    0.970  0.020  1.090
 855  C1   H1A   single    0.970  0.020  1.090
 855  C1   H1B   single    0.970  0.020  1.090
 855  C3   H3    single    0.930  0.020  1.080
 855  C4   H4    single    0.930  0.020  1.080
 855  C5   H5    single    0.930  0.020  1.080
 855  C17  H17   single    0.930  0.020  1.080
 855  C14  H14   single    0.930  0.020  1.080
 855  C13  H13   single    0.930  0.020  1.080
 855  C19  H19   single    0.930  0.020  1.080
 855  C20  H20   single    0.930  0.020  1.080
 855  C21  H21   single    0.930  0.020  1.080
 855  C22  H22   single    0.930  0.020  1.080
 855  N5   H141  single    0.860  0.020  1.020
 855  C16  H16   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
 855  H1B   C1   H1A  108.80  3.000
 855  H1B   C1   H1   107.47  3.000
 855  H1A   C1   H1   107.45  3.000
 855  H1B   C1   C2   111.80  3.000
 855  H1A   C1   C2   110.68  3.000
 855  H1    C1   C2   110.48  3.000
 855  N7    C2   C3   121.64  3.000
 855  N7    C2   C1   117.05  3.000
 855  C3    C2   C1   121.31  3.000
 855  H3    C3   C4   120.83  3.000
 855  H3    C3   C2   120.29  3.000
 855  C4    C3   C2   118.88  3.000
 855  H4    C4   C5   120.29  3.000
 855  H4    C4   C3   120.51  3.000
 855  C5    C4   C3   119.20  3.000
 855  H5    C5   C6   120.66  3.000
 855  H5    C5   C4   121.26  3.000
 855  C6    C5   C4   118.08  3.000
 855  C8    C6   N7   116.66  3.000
 855  C8    C6   C5   120.73  3.000
 855  N7    C6   C5   122.60  3.000
 855  C6    N7   C2   119.60  3.000
 855  N24   C8   N9   126.13  3.000
 855  N24   C8   C6   118.09  3.000
 855  N9    C8   C6   115.78  3.000
 855  C10   N9   C8   118.89  3.000
 855  N5    C10  C18  119.80  3.000
 855  N5    C10  N9   119.06  3.000
 855  C18   C10  N9   121.14  3.000
 855  N5    C12  C13  116.73  3.000
 855  N5    C12  C17  126.02  3.000
 855  C13   C12  C17  117.25  3.000
 855  H17   C17  C16  120.13  3.000
 855  H17   C17  C12  121.90  3.000
 855  C16   C17  C12  117.98  3.000
 855  H16   C16  N15  116.28  3.000
 855  H16   C16  C17  118.53  3.000
 855  N15   C16  C17  125.18  3.000
 855  C14   N15  C16  116.30  3.000
 855  H14   C14  C13  119.34  3.000
 855  H14   C14  N15  116.74  3.000
 855  C13   C14  N15  123.92  3.000
 855  H13   C13  C14  119.69  3.000
 855  H13   C13  C12  120.94  3.000
 855  C14   C13  C12  119.37  3.000
 855  C23   C18  C19  119.63  3.000
 855  C23   C18  C10  114.81  3.000
 855  C19   C18  C10  125.55  3.000
 855  H19   C19  C20  118.36  3.000
 855  H19   C19  C18  121.39  3.000
 855  C20   C19  C18  120.25  3.000
 855  H20   C20  C21  119.89  3.000
 855  H20   C20  C19  119.93  3.000
 855  C21   C20  C19  120.19  3.000
 855  H21   C21  C22  119.84  3.000
 855  H21   C21  C20  119.58  3.000
 855  C22   C21  C20  120.58  3.000
 855  H22   C22  C23  118.49  3.000
 855  H22   C22  C21  121.22  3.000
 855  C23   C22  C21  120.29  3.000
 855  N24   C23  C22  118.79  3.000
 855  N24   C23  C18  122.15  3.000
 855  C22   C23  C18  119.06  3.000
 855  C23   N24  C8   116.86  3.000
 855  H141  N5   C12  113.87  3.000
 855  H141  N5   C10  116.27  3.000
 855  C12   N5   C10  129.86  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
 855  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 855  CONST_02  C5   C6   N7   C2     0.00   0.0  0
 855  CONST_03  C8   C6   N7   C2   180.00   0.0  0
 855  CONST_04  C6   N7   C2   C3     0.00   0.0  0
 855  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 855  CONST_06  N7   C2   C3   C4     0.00   0.0  0
 855  CONST_07  N7   C6   C5   C4     0.00   0.0  0
 855  CONST_08  C8   C6   C5   C4   180.00   0.0  0
 855  CONST_09  N9   C8   C6   C5   180.00   0.0  0
 855  CONST_10  N24  C8   C6   C5     0.00   0.0  0
 855  CONST_11  C10  N9   C8   C6   180.00   0.0  0
 855  CONST_12  C23  N24  C8   C6   180.00   0.0  0
 855  CONST_13  N9   C8   C6   N7     0.00   0.0  0
 855  CONST_14  N24  C8   C6   N7   180.00   0.0  0
 855  CONST_15  C18  C10  N9   C8     0.00   0.0  0
 855  CONST_16  C18  C23  N24  C8     0.00   0.0  0
 855  CONST_17  C22  C23  N24  C8   180.00   0.0  0
 855  CONST_18  C23  N24  C8   N9     0.00   0.0  0
 855  CONST_19  C19  C18  C10  N9   180.00   0.0  0
 855  CONST_20  C23  C18  C10  N9     0.00   0.0  0
 855  CONST_21  N24  C8   N9   C10    0.00   0.0  0
 855  CONST_22  C20  C19  C18  C10  180.00   0.0  0
 855  CONST_23  C22  C23  C18  C10  180.00   0.0  0
 855  CONST_24  N24  C23  C18  C10    0.00   0.0  0
 855  CONST_25  N15  C16  C17  C12    0.00   0.0  0
 855  CONST_26  N15  C14  C13  C12    0.00   0.0  0
 855  CONST_27  C14  C13  C12  C17    0.00   0.0  0
 855  CONST_28  C14  N15  C16  C17    0.00   0.0  0
 855  CONST_29  C13  C12  C17  C16    0.00   0.0  0
 855  CONST_30  C13  C14  N15  C16    0.00   0.0  0
 855  CONST_31  C21  C20  C19  C18    0.00   0.0  0
 855  CONST_32  C21  C22  C23  C18    0.00   0.0  0
 855  CONST_33  C22  C23  C18  C19    0.00   0.0  0
 855  CONST_34  N24  C23  C18  C19  180.00   0.0  0
 855  CONST_35  C22  C21  C20  C19    0.00   0.0  0
 855  CONST_36  C23  C18  C19  C20    0.00   0.0  0
 855  CONST_37  C23  C22  C21  C20    0.00   0.0  0
 855  CONST_38  N24  C23  C22  C21  180.00   0.0  0
 855  CONST_39  C4   C3   C2   C1   180.00   0.0  0
 855  CONST_40  C6   N7   C2   C1   180.00   0.0  0
 855  CONST_41  N5   C10  N9   C8   180.00   0.0  0
 855  CONST_42  N5   C12  C17  C16  180.00   0.0  0
 855  CONST_43  N5   C12  C13  C14  180.00   0.0  0
 855  CONST_44  N5   C10  C18  C19    0.00   0.0  0
 855  CONST_45  N5   C10  C18  C23  180.00   0.0  0
 855  CONST_46  H4   C4   C3   C2   180.00   0.0  0
 855  CONST_47  H5   C5   C4   C3   180.00   0.0  0
 855  CONST_48  H3   C3   C4   C5   180.00   0.0  0
 855  CONST_49  H19  C19  C18  C10    0.00   0.0  0
 855  CONST_50  H16  C16  C17  C12  180.00   0.0  0
 855  CONST_51  H14  C14  C13  C12  180.00   0.0  0
 855  CONST_52  H13  C13  C12  C17  180.00   0.0  0
 855  CONST_53  H17  C17  C16  N15  180.00   0.0  0
 855  CONST_54  H20  C20  C19  C18  180.00   0.0  0
 855  CONST_55  H22  C22  C23  C18  180.00   0.0  0
 855  CONST_56  H21  C21  C20  C19  180.00   0.0  0
 855  Var_01    C12  N5   C10  N9    -0.82  30.0  2
 855  Var_02    C17  C12  N5   C10    0.09  30.0  2
 855  Var_03    H1   C1   C2   C3    93.55  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
 855  plan-1  C1   0.020
 855  plan-1  C2   0.020
 855  plan-1  C3   0.020
 855  plan-1  C4   0.020
 855  plan-1  C5   0.020
 855  plan-1  C6   0.020
 855  plan-1  N7   0.020
 855  plan-1  C8   0.020
 855  plan-1  H3   0.020
 855  plan-1  H4   0.020
 855  plan-1  H5   0.020
 855  plan-2  C12  0.020
 855  plan-2  C17  0.020
 855  plan-2  C16  0.020
 855  plan-2  N15  0.020
 855  plan-2  C14  0.020
 855  plan-2  C13  0.020
 855  plan-2  N5   0.020
 855  plan-2  H17  0.020
 855  plan-2  H14  0.020
 855  plan-2  H13  0.020
 855  plan-2  H16  0.020
 855  plan-3  C6   0.020
 855  plan-3  C8   0.020
 855  plan-3  N9   0.020
 855  plan-3  C10  0.020
 855  plan-3  C18  0.020
 855  plan-3  C19  0.020
 855  plan-3  C20  0.020
 855  plan-3  C21  0.020
 855  plan-3  C22  0.020
 855  plan-3  C23  0.020
 855  plan-3  N24  0.020
 855  plan-3  N5   0.020
 855  plan-3  H19  0.020
 855  plan-3  H20  0.020
 855  plan-3  H21  0.020
 855  plan-3  H22  0.020

