# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 18:04:49 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-(4-phenylazanylquinazolin-7-yl)ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)c1ccc2c(Nc3ccccc3)ncnc2c1
#
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
 6P6  6P6  1-(4-phenylazanylquinazolin-7-yl)ethanone  ligand  33  20  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6P6
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
 6P6  C1   C  CR16  0  -0.247   5.1937  -0.5861  -0.4401
 6P6  C2   C  CR16  0  -0.299   3.8064  -0.6556  -0.4208
 6P6  C3   C  CR6   0   0.371   3.0670   0.4644  -0.0388
 6P6  C7   C  CR66  0  -0.033  -0.6576  -0.0946   0.0015
 6P6  C8   C  CR16  0  -0.290  -1.1626   1.2168  -0.0159
 6P6  C9   C  CR16  0  -0.280  -2.5145   1.4436  -0.0001
 6P6  C10  C  CR6   0  -0.024  -3.4212   0.3662   0.0424
 6P6  C11  C  CR16  0  -0.331  -2.9398  -0.9230   0.0576
 6P6  C12  C  CR66  0   0.269  -1.5579  -1.1788   0.0281
 6P6  C13  C  CR16  0   0.053   0.1517  -2.6483  -0.0156
 6P6  C14  C  C     0   0.376  -4.9023   0.5872   0.0679
 6P6  C15  C  CH3   0  -0.804  -5.4079   1.9915  -0.0872
 6P6  C16  C  CR16  0  -0.271   5.8636   0.5765  -0.0898
 6P6  O1   O  O     0  -0.383  -5.6551  -0.3520   0.2069
 6P6  N1   N  N     0  -0.457  -1.1351  -2.4725   0.0213
 6P6  N2   N  N     0  -0.476   1.1109  -1.7100  -0.0344
 6P6  C6   C  CR6   0   0.551   0.7423  -0.4491  -0.0172
 6P6  N3   N  NH1   0  -0.775   1.6692   0.5298  -0.0095
 6P6  C4   C  CR16  0  -0.360   3.7425   1.6382   0.3092
 6P6  C5   C  CR16  0  -0.243   5.1247   1.6922   0.2833
 6P6  H1   H  HCR6  0   0.259   5.7530  -1.4631  -0.7399
 6P6  H2   H  HCR6  0   0.282   3.3127  -1.5705  -0.7019
 6P6  H3   H  HCR6  0   0.267  -0.5078   2.0773  -0.0496
 6P6  H4   H  HCR6  0   0.276  -2.8703   2.4644  -0.0185
 6P6  H5   H  HCR6  0   0.273  -3.6137  -1.7693   0.0839
 6P6  H6   H  HCR6  0   0.256   0.5094  -3.6727  -0.0297
 6P6  H7   H  HCH3  0   0.273  -5.0449   2.4340  -1.0165
 6P6  H8   H  HCH3  0   0.275  -6.4949   2.0071  -0.0865
 6P6  H9   H  HCH3  0   0.273  -5.0462   2.6220   0.7270
 6P6  H10  H  HCR6  0   0.256   6.9445   0.6150  -0.1089
 6P6  H11  H  HNH1  0   0.430   1.3192   1.4670   0.1042
 6P6  H12  H  HCR6  0   0.272   3.1781   2.5150   0.6053
 6P6  H13  H  HCR6  0   0.261   5.6234   2.6120   0.5595

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
 6P6  O1   C14  double    1.212  0.020  1.212
 6P6  C15  C14  single    1.501  0.020  1.501
 6P6  C14  C10  single    1.498  0.020  1.498
 6P6  C9   C10  aromatic  1.409  0.020  1.409
 6P6  C9   C8   aromatic  1.371  0.020  1.371
 6P6  C10  C11  aromatic  1.376  0.020  1.376
 6P6  C8   C7   aromatic  1.405  0.020  1.405
 6P6  C11  C12  aromatic  1.406  0.020  1.406
 6P6  C7   C12  aromatic  1.409  0.020  1.409
 6P6  C7   C6   aromatic  1.444  0.020  1.444
 6P6  C12  N1   aromatic  1.361  0.020  1.361
 6P6  C2   C1   aromatic  1.389  0.020  1.389
 6P6  C2   C3   aromatic  1.395  0.020  1.395
 6P6  N3   C6   single    1.348  0.020  1.348
 6P6  N3   C3   single    1.400  0.020  1.400
 6P6  C6   N2   aromatic  1.314  0.020  1.314
 6P6  N1   C13  aromatic  1.299  0.020  1.299
 6P6  C1   C16  aromatic  1.387  0.020  1.387
 6P6  C3   C4   aromatic  1.398  0.020  1.398
 6P6  N2   C13  aromatic  1.342  0.020  1.342
 6P6  C16  C5   aromatic  1.389  0.020  1.389
 6P6  C4   C5   aromatic  1.384  0.020  1.384
 6P6  C1   H1   single    0.930  0.020  1.080
 6P6  C2   H2   single    0.930  0.020  1.080
 6P6  C8   H3   single    0.930  0.020  1.080
 6P6  C9   H4   single    0.930  0.020  1.080
 6P6  C11  H5   single    0.930  0.020  1.080
 6P6  C13  H6   single    0.930  0.020  1.080
 6P6  C15  H7   single    0.970  0.020  1.090
 6P6  C15  H8   single    0.970  0.020  1.090
 6P6  C15  H9   single    0.970  0.020  1.090
 6P6  C16  H10  single    0.930  0.020  1.080
 6P6  N3   H11  single    0.860  0.020  1.020
 6P6  C4   H12  single    0.930  0.020  1.080
 6P6  C5   H13  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
 6P6  H1   C1   C16  119.97  3.000
 6P6  H1   C1   C2   118.64  3.000
 6P6  C16  C1   C2   121.39  3.000
 6P6  H2   C2   C3   120.69  3.000
 6P6  H2   C2   C1   119.78  3.000
 6P6  C3   C2   C1   119.53  3.000
 6P6  C4   C3   N3   115.97  3.000
 6P6  C4   C3   C2   119.08  3.000
 6P6  N3   C3   C2   124.92  3.000
 6P6  C6   C7   C12  115.51  3.000
 6P6  C6   C7   C8   125.25  3.000
 6P6  C12  C7   C8   119.24  3.000
 6P6  H3   C8   C9   117.75  3.000
 6P6  H3   C8   C7   121.68  3.000
 6P6  C9   C8   C7   120.57  3.000
 6P6  H4   C9   C10  120.72  3.000
 6P6  H4   C9   C8   118.72  3.000
 6P6  C10  C9   C8   120.56  3.000
 6P6  C14  C10  C11  118.95  3.000
 6P6  C11  C10  C9   119.44  3.000
 6P6  C14  C10  C9   121.61  3.000
 6P6  H5   C11  C12  118.06  3.000
 6P6  H5   C11  C10  121.00  3.000
 6P6  C12  C11  C10  120.94  3.000
 6P6  N1   C12  C11  118.58  3.000
 6P6  N1   C12  C7   122.18  3.000
 6P6  C11  C12  C7   119.23  3.000
 6P6  H6   C13  N2   115.11  3.000
 6P6  H6   C13  N1   117.04  3.000
 6P6  N2   C13  N1   127.86  3.000
 6P6  O1   C14  C15  121.87  3.000
 6P6  C15  C14  C10  118.00  3.000
 6P6  O1   C14  C10  120.13  3.000
 6P6  H9   C15  H8   108.82  3.000
 6P6  H9   C15  H7   106.90  3.000
 6P6  H8   C15  H7   109.10  3.000
 6P6  H9   C15  C14  110.60  3.000
 6P6  H8   C15  C14  110.50  3.000
 6P6  H7   C15  C14  110.82  3.000
 6P6  H10  C16  C5   120.50  3.000
 6P6  H10  C16  C1   120.54  3.000
 6P6  C5   C16  C1   118.96  3.000
 6P6  C13  N1   C12  115.87  3.000
 6P6  C6   N2   C13  118.06  3.000
 6P6  N3   C6   N2   120.27  3.000
 6P6  N2   C6   C7   120.51  3.000
 6P6  N3   C6   C7   119.22  3.000
 6P6  H11  N3   C6   115.94  3.000
 6P6  H11  N3   C3   113.15  3.000
 6P6  C6   N3   C3   130.74  3.000
 6P6  H12  C4   C5   119.59  3.000
 6P6  H12  C4   C3   119.70  3.000
 6P6  C5   C4   C3   120.71  3.000
 6P6  H13  C5   C4   119.26  3.000
 6P6  H13  C5   C16  120.40  3.000
 6P6  C4   C5   C16  120.34  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
 6P6  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 6P6  CONST_02  C4   C5   C16  C1      0.00   0.0  0
 6P6  CONST_03  C5   C16  C1   C2      0.00   0.0  0
 6P6  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 6P6  CONST_05  C16  C1   C2   C3      0.00   0.0  0
 6P6  CONST_06  C16  C5   C4   C3      0.00   0.0  0
 6P6  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 6P6  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 6P6  CONST_09  C13  N1   C12  C7      0.00   0.0  0
 6P6  CONST_10  C13  N2   C6   C7      0.00   0.0  0
 6P6  CONST_11  C11  C10  C9   C8      0.00   0.0  0
 6P6  CONST_12  C11  C12  C7   C8      0.00   0.0  0
 6P6  CONST_13  N1   C12  C7   C8    180.00   0.0  0
 6P6  CONST_14  N2   C6   C7   C8    180.00   0.0  0
 6P6  CONST_15  C12  C11  C10  C9      0.00   0.0  0
 6P6  CONST_16  C12  C7   C8   C9      0.00   0.0  0
 6P6  CONST_17  C6   C7   C8   C9    180.00   0.0  0
 6P6  CONST_18  N1   C12  C11  C10   180.00   0.0  0
 6P6  CONST_19  C6   C7   C12  C11   180.00   0.0  0
 6P6  CONST_20  C13  N1   C12  C11   180.00   0.0  0
 6P6  CONST_21  N2   C6   C7   C12     0.00   0.0  0
 6P6  CONST_22  N2   C13  N1   C12     0.00   0.0  0
 6P6  CONST_23  C6   C7   C12  N1      0.00   0.0  0
 6P6  CONST_24  C6   N2   C13  N1      0.00   0.0  0
 6P6  CONST_25  N3   C3   C2   C1    180.00   0.0  0
 6P6  CONST_26  C14  C10  C9   C8    180.00   0.0  0
 6P6  CONST_27  N3   C6   C7   C8      0.00   0.0  0
 6P6  CONST_28  C14  C10  C11  C12   180.00   0.0  0
 6P6  CONST_29  N3   C6   C7   C12   180.00   0.0  0
 6P6  CONST_30  N3   C6   N2   C13   180.00   0.0  0
 6P6  CONST_31  C5   C4   C3   N3    180.00   0.0  0
 6P6  CONST_32  H13  C5   C16  C1    180.00   0.0  0
 6P6  CONST_33  H10  C16  C1   C2    180.00   0.0  0
 6P6  CONST_34  H12  C4   C3   C2    180.00   0.0  0
 6P6  CONST_35  H1   C1   C2   C3    180.00   0.0  0
 6P6  CONST_36  H4   C9   C8   C7    180.00   0.0  0
 6P6  CONST_37  H5   C11  C12  C7    180.00   0.0  0
 6P6  CONST_38  H3   C8   C9   C10   180.00   0.0  0
 6P6  CONST_39  H6   C13  N1   C12   180.00   0.0  0
 6P6  CONST_40  H2   C2   C1   C16   180.00   0.0  0
 6P6  Var_01    C6   N3   C3   C2     17.16  30.0  2
 6P6  Var_02    C7   C6   N3   C3   -179.17  30.0  2
 6P6  Var_03    O1   C14  C10  C9   -174.38  30.0  2
 6P6  Var_04    H7   C15  C14  C10    56.93  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
 6P6  plan-1  C1   0.020
 6P6  plan-1  C2   0.020
 6P6  plan-1  C3   0.020
 6P6  plan-1  C16  0.020
 6P6  plan-1  N3   0.020
 6P6  plan-1  C4   0.020
 6P6  plan-1  C5   0.020
 6P6  plan-1  H1   0.020
 6P6  plan-1  H2   0.020
 6P6  plan-1  H10  0.020
 6P6  plan-1  H12  0.020
 6P6  plan-1  H13  0.020
 6P6  plan-2  C7   0.020
 6P6  plan-2  C8   0.020
 6P6  plan-2  C9   0.020
 6P6  plan-2  C10  0.020
 6P6  plan-2  C11  0.020
 6P6  plan-2  C12  0.020
 6P6  plan-2  C13  0.020
 6P6  plan-2  C14  0.020
 6P6  plan-2  N1   0.020
 6P6  plan-2  N2   0.020
 6P6  plan-2  C6   0.020
 6P6  plan-2  N3   0.020
 6P6  plan-2  H3   0.020
 6P6  plan-2  H4   0.020
 6P6  plan-2  H5   0.020
 6P6  plan-2  H6   0.020
 6P6  plan-3  C10  0.020
 6P6  plan-3  C14  0.020
 6P6  plan-3  C15  0.020
 6P6  plan-3  O1   0.020

