# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 18:57:11 2021
#   Inital geometry file: a 135 line input string
#   Ligand name: ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3~{S})-oxolan-3-yl]oxy-quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(c3)C(F)(F)F)c2cc1O[C@H]4CCOC4
#
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
 L7H  L7H  ~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-[(3~{S})-oxolan-3-yl]oxy-quinazolin-4-amine  ligand  58  33  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L7H
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
 L7H  C4   C  CR16  0  -0.463   1.6779  -29.3246  -44.6901
 L7H  C5   C  CR66  0   0.236  -0.5089  -29.7974  -45.6524
 L7H  C6   C  CR66  0  -0.003   0.4502  -30.0210  -44.6544
 L7H  C7   C  CR6   0   0.529   0.0840  -30.9817  -43.6561
 L7H  N12  N  NH1   0  -0.673   0.9078  -31.2876  -42.6395
 L7H  C17  C  CH2   0  -0.155   5.2153  -26.8935  -45.2347
 L7H  C20  C  CH2   0  -0.543   4.9032  -29.2159  -45.2799
 L7H  C21  C  CH1   0  -0.173   0.6196  -32.3446  -41.6887
 L7H  C22  C  CR6   0   0.196   0.7184  -33.7134  -42.3331
 L7H  C24  C  CR16  0  -0.378   1.9072  -34.1215  -42.9217
 L7H  C26  C  CR16  0  -0.385   0.9179  -36.2328  -43.5098
 L7H  C28  C  CR16  0  -0.367  -0.3781  -34.5618  -42.3359
 L7H  C1   C  CR16  0  -0.476  -0.2279  -28.8679  -46.6767
 L7H  C16  C  CR15  0  -0.078   4.1547  -27.9343  -44.9327
 L7H  C19  C  CH2   0  -0.141   5.7329  -28.7840  -46.4844
 L7H  C2   C  CR6   0   0.322   0.9670  -28.1955  -46.7069
 L7H  C23  C  CH3   0  -0.673   1.5583  -32.2097  -40.4970
 L7H  C25  C  CR6   0   0.351   2.0296  -35.3798  -43.5153
 L7H  C27  C  CR6   0  -0.171  -0.2660  -35.8165  -42.9260
 L7H  C29  C  CT    0   1.049  -1.4698  -36.7049  -42.9222
 L7H  C3   C  CR6   0   0.351   1.9453  -28.4290  -45.6908
 L7H  C9   C  CR6   0   0.326  -1.9221  -31.3003  -44.7095
 L7H  F30  F  F     0  -0.315  -2.5333  -36.1004  -43.4743
 L7H  F31  F  F     0  -0.303  -1.2829  -37.8461  -43.5926
 L7H  F32  F  F     0  -0.317  -1.8344  -37.0440  -41.6757
 L7H  N10  N  N     0  -0.488  -1.7021  -30.4485  -45.6764
 L7H  N33  N  NH2   0  -0.863   3.1956  -35.7547  -44.1415
 L7H  N8   N  N     0  -0.476  -1.0840  -31.5913  -43.7016
 L7H  O11  O  O2    0  -0.475   3.0679  -27.7028  -45.8201
 L7H  O14  O  O2    0  -0.453   1.3249  -27.3009  -47.6324
 L7H  O18  O  O     0  -0.501   5.9532  -27.3859  -46.3374
 L7H  H35  H  HCR6  0   0.275   2.4174  -29.4908  -43.9191
 L7H  H36  H  HNH1  0   0.406   1.8246  -30.8761  -42.6066
 L7H  H39  H  HCH3  0   0.241  -3.8172  -31.8269  -45.5744
 L7H  H37  H  HCH3  0   0.244  -3.0463  -33.1156  -44.6283
 L7H  H38  H  HCH3  0   0.249  -3.8026  -31.7662  -43.8066
 L7H  H40  H  HCH3  0   0.265   0.8866  -26.2588  -49.2984
 L7H  H41  H  HCH3  0   0.234   0.1736  -27.8825  -49.2698
 L7H  H42  H  HCH3  0   0.234  -0.5247  -26.5850  -48.2737
 L7H  H44  H  HCH2  0   0.241   4.7900  -25.9170  -45.4772
 L7H  H49  H  HCH2  0   0.273   4.2572  -30.0685  -45.4905
 L7H  H48  H  HCH2  0   0.262   5.5413  -29.4891  -44.4376
 L7H  H50  H  HCH1  0   0.265  -0.4052  -32.2105  -41.3383
 L7H  H54  H  HCR6  0   0.256   2.7632  -33.4550  -42.9341
 L7H  H55  H  HCR6  0   0.268   1.0014  -37.2079  -43.9729
 L7H  H56  H  HCR6  0   0.253  -1.3120  -34.2282  -41.9020
 L7H  H34  H  HCR6  0   0.283  -0.9853  -28.7119  -47.4328
 L7H  H43  H  HCR5  0   0.272   3.8224  -27.8814  -43.8916
 L7H  H46  H  HCH2  0   0.214   5.2009  -28.9760  -47.4215
 L7H  H47  H  HCH2  0   0.225   6.6900  -29.3085  -46.5319
 L7H  H53  H  HCH3  0   0.251   1.3543  -32.9928  -39.7685
 L7H  H51  H  HCH3  0   0.234   2.6042  -32.2972  -40.7973
 L7H  H52  H  HCH3  0   0.249   1.4222  -31.2455  -40.0071
 L7H  H58  H  HNH2  0   0.382   4.0267  -35.2658  -43.8507
 L7H  H57  H  HNH2  0   0.382   3.3538  -36.7452  -44.2299
 L7H  C13  C  CH3   0  -0.727  -3.2226  -32.0408  -44.6895
 L7H  H45  H  HCH2  0   0.219   5.8556  -26.7732  -44.3528
 L7H  C15  C  CH3   0  -0.440   0.4060  -27.0013  -48.6670

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
 L7H  C15  O14  single    1.416  0.020  1.416
 L7H  O14  C2   single    1.336  0.020  1.336
 L7H  C19  O18  single    1.423  0.020  1.423
 L7H  C19  C20  single    1.525  0.020  1.525
 L7H  C2   C1   aromatic  1.371  0.020  1.371
 L7H  C2   C3   aromatic  1.430  0.020  1.430
 L7H  C1   C5   aromatic  1.411  0.020  1.411
 L7H  O18  C17  single    1.415  0.020  1.415
 L7H  O11  C3   single    1.343  0.020  1.343
 L7H  O11  C16  single    1.422  0.020  1.422
 L7H  C3   C4   aromatic  1.369  0.020  1.369
 L7H  C20  C16  single    1.524  0.020  1.524
 L7H  C5   N10  aromatic  1.360  0.020  1.360
 L7H  C5   C6   aromatic  1.402  0.020  1.402
 L7H  N10  C9   aromatic  1.307  0.020  1.307
 L7H  C17  C16  single    1.516  0.020  1.516
 L7H  C4   C6   aromatic  1.412  0.020  1.412
 L7H  C6   C7   aromatic  1.433  0.020  1.433
 L7H  C9   C13  single    1.497  0.020  1.497
 L7H  C9   N8   aromatic  1.343  0.020  1.343
 L7H  F30  C29  single    1.342  0.020  1.342
 L7H  F31  C29  single    1.337  0.020  1.337
 L7H  C7   N8   aromatic  1.318  0.020  1.318
 L7H  C7   N12  single    1.344  0.020  1.344
 L7H  C29  C27  single    1.496  0.020  1.496
 L7H  C29  F32  single    1.342  0.020  1.342
 L7H  C26  C27  aromatic  1.384  0.020  1.384
 L7H  C26  C25  aromatic  1.401  0.020  1.401
 L7H  N33  C25  single    1.376  0.020  1.376
 L7H  C27  C28  aromatic  1.391  0.020  1.391
 L7H  C25  C24  aromatic  1.397  0.020  1.397
 L7H  N12  C21  single    1.451  0.020  1.451
 L7H  C28  C22  aromatic  1.386  0.020  1.386
 L7H  C24  C22  aromatic  1.388  0.020  1.388
 L7H  C22  C21  single    1.516  0.020  1.516
 L7H  C21  C23  single    1.523  0.020  1.523
 L7H  C4   H35  single    0.930  0.020  1.080
 L7H  N12  H36  single    0.860  0.020  1.020
 L7H  C13  H39  single    0.970  0.020  1.090
 L7H  C13  H37  single    0.970  0.020  1.090
 L7H  C13  H38  single    0.970  0.020  1.090
 L7H  C15  H40  single    0.970  0.020  1.090
 L7H  C15  H41  single    0.970  0.020  1.090
 L7H  C15  H42  single    0.970  0.020  1.090
 L7H  C17  H45  single    0.970  0.020  1.090
 L7H  C17  H44  single    0.970  0.020  1.090
 L7H  C20  H49  single    0.970  0.020  1.090
 L7H  C20  H48  single    0.970  0.020  1.090
 L7H  C21  H50  single    0.970  0.020  1.090
 L7H  C24  H54  single    0.930  0.020  1.080
 L7H  C26  H55  single    0.930  0.020  1.080
 L7H  C28  H56  single    0.930  0.020  1.080
 L7H  C1   H34  single    0.930  0.020  1.080
 L7H  C16  H43  single    0.970  0.020  1.090
 L7H  C19  H46  single    0.970  0.020  1.090
 L7H  C19  H47  single    0.970  0.020  1.090
 L7H  C23  H53  single    0.970  0.020  1.090
 L7H  C23  H51  single    0.970  0.020  1.090
 L7H  C23  H52  single    0.970  0.020  1.090
 L7H  N33  H58  single    0.890  0.020  1.040
 L7H  N33  H57  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
 L7H  H35  C4   C3   119.22  3.000
 L7H  H35  C4   C6   120.06  3.000
 L7H  C3   C4   C6   120.72  3.000
 L7H  N10  C5   C1   118.51  3.000
 L7H  N10  C5   C6   122.45  3.000
 L7H  C1   C5   C6   119.04  3.000
 L7H  C7   C6   C5   115.34  3.000
 L7H  C7   C6   C4   124.79  3.000
 L7H  C5   C6   C4   119.87  3.000
 L7H  N8   C7   N12  117.65  3.000
 L7H  N12  C7   C6   121.53  3.000
 L7H  N8   C7   C6   120.82  3.000
 L7H  H36  N12  C21  117.25  3.000
 L7H  H36  N12  C7   119.38  3.000
 L7H  C21  N12  C7   122.68  3.000
 L7H  H44  C17  H45  107.93  3.000
 L7H  H44  C17  O18  109.94  3.000
 L7H  H45  C17  O18  111.12  3.000
 L7H  H44  C17  C16  112.67  3.000
 L7H  H45  C17  C16  108.88  3.000
 L7H  O18  C17  C16  106.32  3.000
 L7H  H48  C20  H49  107.44  3.000
 L7H  H48  C20  C19  111.24  3.000
 L7H  H49  C20  C19  113.04  3.000
 L7H  H48  C20  C16  108.76  3.000
 L7H  H49  C20  C16  114.24  3.000
 L7H  C19  C20  C16  102.06  3.000
 L7H  H50  C21  C23  108.46  3.000
 L7H  H50  C21  C22  107.97  3.000
 L7H  C23  C21  C22  111.86  3.000
 L7H  H50  C21  N12  107.91  3.000
 L7H  C23  C21  N12  109.02  3.000
 L7H  C22  C21  N12  111.49  3.000
 L7H  C28  C22  C24  119.78  3.000
 L7H  C24  C22  C21  120.10  3.000
 L7H  C28  C22  C21  120.12  3.000
 L7H  H54  C24  C25  118.65  3.000
 L7H  H54  C24  C22  120.01  3.000
 L7H  C25  C24  C22  121.34  3.000
 L7H  H55  C26  C27  121.15  3.000
 L7H  H55  C26  C25  119.04  3.000
 L7H  C27  C26  C25  119.81  3.000
 L7H  H56  C28  C27  121.17  3.000
 L7H  H56  C28  C22  119.53  3.000
 L7H  C27  C28  C22  119.28  3.000
 L7H  H34  C1   C2   121.60  3.000
 L7H  H34  C1   C5   117.58  3.000
 L7H  C2   C1   C5   120.82  3.000
 L7H  H43  C16  O11  110.72  3.000
 L7H  H43  C16  C20  113.99  3.000
 L7H  O11  C16  C20  111.72  3.000
 L7H  H43  C16  C17  111.64  3.000
 L7H  C20  C16  C17  100.86  3.000
 L7H  O11  C16  C17  107.37  3.000
 L7H  H47  C19  H46  107.72  3.000
 L7H  H47  C19  O18  109.91  3.000
 L7H  H46  C19  O18  109.64  3.000
 L7H  H47  C19  C20  112.03  3.000
 L7H  H46  C19  C20  111.23  3.000
 L7H  O18  C19  C20  106.31  3.000
 L7H  O14  C2   C3   114.73  3.000
 L7H  C3   C2   C1   120.03  3.000
 L7H  O14  C2   C1   125.24  3.000
 L7H  H52  C23  H51  108.31  3.000
 L7H  H52  C23  H53  108.18  3.000
 L7H  H51  C23  H53  107.82  3.000
 L7H  H52  C23  C21  110.67  3.000
 L7H  H51  C23  C21  111.60  3.000
 L7H  H53  C23  C21  110.14  3.000
 L7H  N33  C25  C26  120.55  3.000
 L7H  N33  C25  C24  120.88  3.000
 L7H  C26  C25  C24  118.51  3.000
 L7H  C29  C27  C28  118.01  3.000
 L7H  C28  C27  C26  121.28  3.000
 L7H  C29  C27  C26  120.71  3.000
 L7H  F32  C29  F31  106.74  3.000
 L7H  F32  C29  F30  106.29  3.000
 L7H  F31  C29  F30  106.81  3.000
 L7H  F32  C29  C27  111.77  3.000
 L7H  F31  C29  C27  113.15  3.000
 L7H  F30  C29  C27  111.66  3.000
 L7H  O11  C3   C2   114.53  3.000
 L7H  O11  C3   C4   125.96  3.000
 L7H  C2   C3   C4   119.51  3.000
 L7H  N8   C9   N10  126.26  3.000
 L7H  N8   C9   C13  115.16  3.000
 L7H  N10  C9   C13  118.58  3.000
 L7H  C9   N10  C5   116.53  3.000
 L7H  H57  N33  H58  111.92  3.000
 L7H  H57  N33  C25  116.18  3.000
 L7H  H58  N33  C25  115.83  3.000
 L7H  C9   N8   C7   118.60  3.000
 L7H  C3   O11  C16  119.38  3.000
 L7H  C2   O14  C15  118.30  3.000
 L7H  C19  O18  C17  109.98  3.000
 L7H  H38  C13  H37  106.76  3.000
 L7H  H38  C13  H39  108.55  3.000
 L7H  H37  C13  H39  109.15  3.000
 L7H  H38  C13  C9   110.36  3.000
 L7H  H37  C13  C9   110.35  3.000
 L7H  H39  C13  C9   111.53  3.000
 L7H  H42  C15  H41  108.94  3.000
 L7H  H42  C15  H40  108.99  3.000
 L7H  H41  C15  H40  108.94  3.000
 L7H  H42  C15  O14  111.74  3.000
 L7H  H41  C15  O14  111.75  3.000
 L7H  H40  C15  O14  106.39  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
 L7H  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 L7H  CONST_02  C1   C5   C6   C4      0.00   0.0  0
 L7H  CONST_03  N10  C5   C6   C4    180.00   0.0  0
 L7H  CONST_04  N8   C7   C6   C4    180.00   0.0  0
 L7H  CONST_05  C3   C2   C1   C5      0.00   0.0  0
 L7H  CONST_06  N8   C9   N10  C5      0.00   0.0  0
 L7H  CONST_07  C3   C4   C6   C5      0.00   0.0  0
 L7H  CONST_08  N8   C7   C6   C5      0.00   0.0  0
 L7H  CONST_09  C2   C1   C5   C6      0.00   0.0  0
 L7H  CONST_10  C9   N10  C5   C6      0.00   0.0  0
 L7H  CONST_11  C2   C3   C4   C6      0.00   0.0  0
 L7H  CONST_12  C9   N8   C7   C6      0.00   0.0  0
 L7H  CONST_13  C1   C5   C6   C7    180.00   0.0  0
 L7H  CONST_14  N10  C5   C6   C7      0.00   0.0  0
 L7H  CONST_15  C3   C4   C6   C7    180.00   0.0  0
 L7H  CONST_16  N10  C9   N8   C7      0.00   0.0  0
 L7H  CONST_17  C26  C27  C28  C22     0.00   0.0  0
 L7H  CONST_18  C26  C25  C24  C22     0.00   0.0  0
 L7H  CONST_19  C27  C26  C25  C24     0.00   0.0  0
 L7H  CONST_20  C27  C28  C22  C24     0.00   0.0  0
 L7H  CONST_21  C25  C26  C27  C28     0.00   0.0  0
 L7H  CONST_22  C25  C24  C22  C28     0.00   0.0  0
 L7H  CONST_23  C9   N10  C5   C1    180.00   0.0  0
 L7H  CONST_24  N10  C5   C1   C2    180.00   0.0  0
 L7H  CONST_25  O14  C2   C3   C4    180.00   0.0  0
 L7H  CONST_26  N12  C7   C6   C4      0.00   0.0  0
 L7H  CONST_27  O14  C2   C1   C5    180.00   0.0  0
 L7H  CONST_28  C13  C9   N10  C5    180.00   0.0  0
 L7H  CONST_29  N12  C7   C6   C5    180.00   0.0  0
 L7H  CONST_30  O11  C3   C4   C6    180.00   0.0  0
 L7H  CONST_31  C13  C9   N8   C7    180.00   0.0  0
 L7H  CONST_32  C9   N8   C7   N12   180.00   0.0  0
 L7H  CONST_33  C27  C28  C22  C21   180.00   0.0  0
 L7H  CONST_34  C25  C24  C22  C21   180.00   0.0  0
 L7H  CONST_35  C29  C27  C28  C22   180.00   0.0  0
 L7H  CONST_36  N33  C25  C24  C22   180.00   0.0  0
 L7H  CONST_37  O11  C3   C2   C1    180.00   0.0  0
 L7H  CONST_38  C29  C27  C26  C25   180.00   0.0  0
 L7H  CONST_39  N33  C25  C26  C27   180.00   0.0  0
 L7H  CONST_40  H35  C4   C6   C5    180.00   0.0  0
 L7H  CONST_41  H34  C1   C5   C6    180.00   0.0  0
 L7H  CONST_42  H55  C26  C25  C24   180.00   0.0  0
 L7H  CONST_43  H56  C28  C22  C24   180.00   0.0  0
 L7H  CONST_44  H54  C24  C25  C26   180.00   0.0  0
 L7H  CONST_45  C21  N12  C7   C6    180.00   0.0  0
 L7H  CONST_46  N8   C7   N12  C21     0.00   0.0  0
 L7H  CONST_47  H36  N12  C7   C6      0.00   0.0  0
 L7H  Var_01    C20  C19  O18  C17    -6.34  30.0  1
 L7H  Var_02    O18  C19  C20  C16    27.52  30.0  1
 L7H  Var_03    C2   C3   O11  C16  -174.71  30.0  2
 L7H  Var_04    H45  C17  O18  C19   100.40  30.0  1
 L7H  Var_05    C1   C2   O14  C15     0.56  30.0  2
 L7H  Var_06    F30  C29  C27  C26  -124.39  30.0  2
 L7H  Var_07    H39  C13  C9   N10     5.03  30.0  2
 L7H  Var_08    H40  C15  O14  C2    179.73  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 L7H  chir_01  C21  N12  C22  C23  negativ
 L7H  chir_02  C16  O11  C20  C17  negativ

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
 L7H  plan-1  C21  0.020
 L7H  plan-1  C22  0.020
 L7H  plan-1  C24  0.020
 L7H  plan-1  C26  0.020
 L7H  plan-1  C28  0.020
 L7H  plan-1  C25  0.020
 L7H  plan-1  C27  0.020
 L7H  plan-1  C29  0.020
 L7H  plan-1  N33  0.020
 L7H  plan-1  H54  0.020
 L7H  plan-1  H55  0.020
 L7H  plan-1  H56  0.020
 L7H  plan-2  C4   0.020
 L7H  plan-2  C5   0.020
 L7H  plan-2  C6   0.020
 L7H  plan-2  C7   0.020
 L7H  plan-2  N12  0.020
 L7H  plan-2  C1   0.020
 L7H  plan-2  C2   0.020
 L7H  plan-2  C3   0.020
 L7H  plan-2  C9   0.020
 L7H  plan-2  N10  0.020
 L7H  plan-2  N8   0.020
 L7H  plan-2  O11  0.020
 L7H  plan-2  O14  0.020
 L7H  plan-2  H35  0.020
 L7H  plan-2  H34  0.020
 L7H  plan-2  C13  0.020
 L7H  plan-3  C7   0.020
 L7H  plan-3  N12  0.020
 L7H  plan-3  C21  0.020
 L7H  plan-3  H36  0.020
 L7H  plan-4  C25  0.020
 L7H  plan-4  N33  0.020
 L7H  plan-4  H58  0.020
 L7H  plan-4  H57  0.020

