# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jun  9 06:07:35 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: 4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCCN(CC1)c2nc(nc3ccccc23)C(F)(F)F
#
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
 ZO0  ZO0  4-(4-methyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)quinazoline  ligand  39  22  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZO0
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
 ZO0  F13   F  F     0  -0.298  -4.3552  -1.3587   1.2559
 ZO0  C11   C  CT    0   1.037  -3.0539  -1.6113   1.3535
 ZO0  F14   F  F     0  -0.314  -2.7615  -1.7423   2.6523
 ZO0  F12   F  F     0  -0.314  -2.8290  -2.7986   0.7787
 ZO0  C2    C  CR6   0   0.110  -2.2058  -0.5326   0.7181
 ZO0  N1    N  N     0  -0.461  -2.8204   0.4551   0.1509
 ZO0  C6    C  CR66  0   0.241  -2.0088   1.4397  -0.3246
 ZO0  C7    C  CR16  0  -0.311  -2.6074   2.6027  -0.8450
 ZO0  C8    C  CR16  0  -0.243  -1.8339   3.6725  -1.2142
 ZO0  C9    C  CR16  0  -0.256  -0.4406   3.6250  -1.0522
 ZO0  C10   C  CR16  0  -0.292   0.1640   2.4872  -0.5795
 ZO0  C5    C  CR66  0  -0.024  -0.5997   1.3494  -0.2537
 ZO0  C4    C  CR6   0   0.535  -0.0708   0.0983   0.2460
 ZO0  N3    N  N     0  -0.493  -0.9010  -0.7739   0.7962
 ZO0  N15   N  NT    0  -0.471   1.2380  -0.2197   0.2110
 ZO0  C16   C  CH2   0  -0.304   1.7370  -1.3097   1.0383
 ZO0  C17   C  CH2   0  -0.485   3.1331  -1.0566   1.6063
 ZO0  C18   C  CH2   0  -0.285   4.2806  -1.0967   0.6034
 ZO0  N19   N  NT    0  -0.406   4.5295   0.1482  -0.1088
 ZO0  C22   C  CH3   0  -0.528   5.3613  -0.0926  -1.2666
 ZO0  C20   C  CH2   0  -0.320   3.3534   0.9442  -0.4013
 ZO0  C21   C  CH2   0  -0.375   2.1199   0.1691  -0.8827
 ZO0  H7    H  HCR6  0   0.268  -3.6865   2.6386  -0.9167
 ZO0  H8    H  HCR6  0   0.271  -2.2990   4.5683  -1.6035
 ZO0  H9    H  HCR6  0   0.270   0.1602   4.4918  -1.2917
 ZO0  H10   H  HCR6  0   0.291   1.2330   2.4978  -0.4290
 ZO0  H161  H  HCH2  0   0.267   1.0461  -1.4529   1.8642
 ZO0  H162  H  HCH2  0   0.235   1.7451  -2.2423   0.4615
 ZO0  H211  H  HCH2  0   0.272   2.4317  -0.7462  -1.3992
 ZO0  H212  H  HCH2  0   0.284   1.5581   0.7363  -1.6194
 ZO0  H171  H  HCH2  0   0.244   3.1492  -0.1323   2.1897
 ZO0  H172  H  HCH2  0   0.261   3.3049  -1.8648   2.3203
 ZO0  H181  H  HCH2  0   0.239   5.2010  -1.3680   1.1292
 ZO0  H182  H  HCH2  0   0.194   4.0862  -1.9287  -0.0953
 ZO0  H221  H  HCH3  0   0.195   4.8831  -0.7182  -2.0371
 ZO0  H222  H  HCH3  0   0.235   5.6507   0.8510  -1.7305
 ZO0  H223  H  HCH3  0   0.233   6.2766  -0.6036  -0.9612
 ZO0  H201  H  HCH2  0   0.242   3.0686   1.5181   0.4867
 ZO0  H202  H  HCH2  0   0.256   3.6302   1.6802  -1.1588

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
 ZO0  F13  C11   single    1.329  0.020  1.329
 ZO0  C11  F14   single    1.338  0.020  1.338
 ZO0  C11  F12   single    1.338  0.020  1.338
 ZO0  C11  C2    single    1.512  0.020  1.512
 ZO0  C2   N1    aromatic  1.294  0.020  1.294
 ZO0  C2   N3    aromatic  1.329  0.020  1.329
 ZO0  N1   C6    aromatic  1.362  0.020  1.362
 ZO0  C6   C7    aromatic  1.408  0.020  1.408
 ZO0  C6   C5    aromatic  1.414  0.020  1.414
 ZO0  C7   C8    aromatic  1.371  0.020  1.371
 ZO0  C8   C9    aromatic  1.403  0.020  1.403
 ZO0  C9   C10   aromatic  1.373  0.020  1.373
 ZO0  C10  C5    aromatic  1.409  0.020  1.409
 ZO0  C5   C4    aromatic  1.447  0.020  1.447
 ZO0  C4   N3    aromatic  1.324  0.020  1.324
 ZO0  C4   N15   single    1.347  0.020  1.347
 ZO0  N15  C16   single    1.456  0.020  1.456
 ZO0  N15  C21   single    1.458  0.020  1.458
 ZO0  C16  C17   single    1.528  0.020  1.528
 ZO0  C17  C18   single    1.525  0.020  1.525
 ZO0  C18  N19   single    1.456  0.020  1.456
 ZO0  N19  C22   single    1.446  0.020  1.446
 ZO0  N19  C20   single    1.450  0.020  1.450
 ZO0  C20  C21   single    1.534  0.020  1.534
 ZO0  C7   H7    single    0.930  0.020  1.080
 ZO0  C8   H8    single    0.930  0.020  1.080
 ZO0  C9   H9    single    0.930  0.020  1.080
 ZO0  C10  H10   single    0.930  0.020  1.080
 ZO0  C16  H161  single    0.970  0.020  1.090
 ZO0  C16  H162  single    0.970  0.020  1.090
 ZO0  C21  H211  single    0.970  0.020  1.090
 ZO0  C21  H212  single    0.970  0.020  1.090
 ZO0  C17  H171  single    0.970  0.020  1.090
 ZO0  C17  H172  single    0.970  0.020  1.090
 ZO0  C18  H181  single    0.970  0.020  1.090
 ZO0  C18  H182  single    0.970  0.020  1.090
 ZO0  C22  H221  single    0.970  0.020  1.090
 ZO0  C22  H222  single    0.970  0.020  1.090
 ZO0  C22  H223  single    0.970  0.020  1.090
 ZO0  C20  H201  single    0.970  0.020  1.090
 ZO0  C20  H202  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
 ZO0  C2    C11  F12   110.99  3.000
 ZO0  C2    C11  F14   110.81  3.000
 ZO0  F12   C11  F14   107.06  3.000
 ZO0  C2    C11  F13   112.50  3.000
 ZO0  F12   C11  F13   107.56  3.000
 ZO0  F14   C11  F13   107.69  3.000
 ZO0  N3    C2   N1    129.08  3.000
 ZO0  N3    C2   C11   113.35  3.000
 ZO0  N1    C2   C11   117.53  3.000
 ZO0  C6    N1   C2    114.95  3.000
 ZO0  C5    C6   C7    119.68  3.000
 ZO0  C5    C6   N1    122.03  3.000
 ZO0  C7    C6   N1    118.23  3.000
 ZO0  H7    C7   C8    121.27  3.000
 ZO0  H7    C7   C6    118.42  3.000
 ZO0  C8    C7   C6    120.29  3.000
 ZO0  H8    C8   C9    119.76  3.000
 ZO0  H8    C8   C7    120.03  3.000
 ZO0  C9    C8   C7    120.18  3.000
 ZO0  H9    C9   C10   119.74  3.000
 ZO0  H9    C9   C8    119.92  3.000
 ZO0  C10   C9   C8    120.34  3.000
 ZO0  H10   C10  C5    120.84  3.000
 ZO0  H10   C10  C9    118.43  3.000
 ZO0  C5    C10  C9    120.70  3.000
 ZO0  C4    C5   C10   125.45  3.000
 ZO0  C4    C5   C6    115.90  3.000
 ZO0  C10   C5   C6    118.50  3.000
 ZO0  N15   C4   N3    117.67  3.000
 ZO0  N15   C4   C5    123.37  3.000
 ZO0  N3    C4   C5    118.93  3.000
 ZO0  C4    N3   C2    118.14  3.000
 ZO0  C21   N15  C16   114.74  3.000
 ZO0  C21   N15  C4    122.97  3.000
 ZO0  C16   N15  C4    119.65  3.000
 ZO0  H162  C16  H161  107.01  3.000
 ZO0  H162  C16  C17   109.24  3.000
 ZO0  H161  C16  C17   108.68  3.000
 ZO0  H162  C16  N15   109.89  3.000
 ZO0  H161  C16  N15   108.22  3.000
 ZO0  C17   C16  N15   113.58  3.000
 ZO0  H172  C17  H171  105.93  3.000
 ZO0  H172  C17  C18   106.99  3.000
 ZO0  H171  C17  C18   111.24  3.000
 ZO0  H172  C17  C16   105.32  3.000
 ZO0  H171  C17  C16   110.59  3.000
 ZO0  C18   C17  C16   116.02  3.000
 ZO0  H182  C18  H181  105.40  3.000
 ZO0  H182  C18  N19   111.41  3.000
 ZO0  H181  C18  N19   107.66  3.000
 ZO0  H182  C18  C17   107.68  3.000
 ZO0  H181  C18  C17   108.88  3.000
 ZO0  N19   C18  C17   115.35  3.000
 ZO0  C20   N19  C22   113.37  3.000
 ZO0  C20   N19  C18   115.43  3.000
 ZO0  C22   N19  C18   110.35  3.000
 ZO0  H223  C22  H222  107.55  3.000
 ZO0  H223  C22  H221  107.08  3.000
 ZO0  H222  C22  H221  108.00  3.000
 ZO0  H223  C22  N19   109.64  3.000
 ZO0  H222  C22  N19   110.44  3.000
 ZO0  H221  C22  N19   113.88  3.000
 ZO0  H202  C20  H201  105.98  3.000
 ZO0  H202  C20  C21   109.07  3.000
 ZO0  H201  C20  C21   108.07  3.000
 ZO0  H202  C20  N19   107.72  3.000
 ZO0  H201  C20  N19   109.58  3.000
 ZO0  C21   C20  N19   115.98  3.000
 ZO0  H212  C21  H211  105.28  3.000
 ZO0  H212  C21  C20   111.39  3.000
 ZO0  H211  C21  C20   109.93  3.000
 ZO0  H212  C21  N15   109.59  3.000
 ZO0  H211  C21  N15   107.63  3.000
 ZO0  C20   C21  N15   112.69  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
 ZO0  CONST_01  C7   C6   N1   C2   180.00   0.0  0
 ZO0  CONST_02  C5   C6   N1   C2     0.00   0.0  0
 ZO0  CONST_03  C5   C4   N3   C2     0.00   0.0  0
 ZO0  CONST_04  C4   N3   C2   N1     0.00   0.0  0
 ZO0  CONST_05  C8   C7   C6   N1   180.00   0.0  0
 ZO0  CONST_06  C10  C5   C6   N1   180.00   0.0  0
 ZO0  CONST_07  C4   C5   C6   N1     0.00   0.0  0
 ZO0  CONST_08  N3   C2   N1   C6     0.00   0.0  0
 ZO0  CONST_09  C9   C8   C7   C6     0.00   0.0  0
 ZO0  CONST_10  C9   C10  C5   C6     0.00   0.0  0
 ZO0  CONST_11  N3   C4   C5   C6     0.00   0.0  0
 ZO0  CONST_12  C10  C5   C6   C7     0.00   0.0  0
 ZO0  CONST_13  C4   C5   C6   C7   180.00   0.0  0
 ZO0  CONST_14  C10  C9   C8   C7     0.00   0.0  0
 ZO0  CONST_15  C5   C6   C7   C8     0.00   0.0  0
 ZO0  CONST_16  C5   C10  C9   C8     0.00   0.0  0
 ZO0  CONST_17  C4   C5   C10  C9   180.00   0.0  0
 ZO0  CONST_19  N15  C4   N3   C2   180.00   0.0  0
 ZO0  CONST_20  N15  C4   C5   C6   180.00   0.0  0
 ZO0  CONST_21  N15  C4   C5   C10    0.00   0.0  0
 ZO0  CONST_22  C6   N1   C2   C11  180.00   0.0  0
 ZO0  CONST_23  C4   N3   C2   C11  180.00   0.0  0
 ZO0  CONST_24  H7   C7   C6   N1     0.00   0.0  0
 ZO0  CONST_25  H8   C8   C7   C6   180.00   0.0  0
 ZO0  CONST_26  H10  C10  C5   C6   180.00   0.0  0
 ZO0  CONST_27  H9   C9   C8   C7   180.00   0.0  0
 ZO0  Var_01    N1   C2   C11  F13   -1.43  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
 ZO0  plan-1  C11  0.020
 ZO0  plan-1  C2   0.020
 ZO0  plan-1  N1   0.020
 ZO0  plan-1  C6   0.020
 ZO0  plan-1  C7   0.020
 ZO0  plan-1  C8   0.020
 ZO0  plan-1  C9   0.020
 ZO0  plan-1  C10  0.020
 ZO0  plan-1  C5   0.020
 ZO0  plan-1  C4   0.020
 ZO0  plan-1  N3   0.020
 ZO0  plan-1  N15  0.020
 ZO0  plan-1  H7   0.020
 ZO0  plan-1  H8   0.020
 ZO0  plan-1  H9   0.020
 ZO0  plan-1  H10  0.020

