# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 17:18:17 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2cncnc2cc1OCCc3ccc4ccccc4n3
#
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
 PFK  PFK  6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline  ligand  42  25  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PFK
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
 PFK  C1    C  CR16  0  -0.256  -6.8146   1.4432   0.2856
 PFK  C2    C  CR16  0  -0.257  -5.8548   1.9490   1.1884
 PFK  C3    C  CR16  0  -0.295  -4.6105   1.3853   1.2744
 PFK  C4    C  CR66  0   0.192  -4.2673   0.2852   0.4553
 PFK  C5    C  CR66  0   0.074  -5.2310  -0.2194  -0.4520
 PFK  C6    C  CR16  0  -0.313  -6.5084   0.3802  -0.5197
 PFK  N7    N  N     0  -0.458  -3.0295  -0.2500   0.5667
 PFK  C8    C  CR6   0   0.237  -2.7014  -1.2658  -0.1907
 PFK  C9    C  CR16  0  -0.336  -3.5950  -1.8348  -1.1301
 PFK  C10   C  CR16  0  -0.178  -4.8507  -1.3154  -1.2555
 PFK  C11   C  CH2   0  -0.532  -1.3154  -1.8299  -0.0295
 PFK  C12   C  CH2   0  -0.178  -0.2669  -0.7368  -0.1184
 PFK  O13   O  O2    0  -0.456   1.0055  -1.3479   0.0505
 PFK  C14   C  CR6   0   0.353   2.0912  -0.5767   0.0025
 PFK  C15   C  CR16  0  -0.464   2.0888   0.7769  -0.2089
 PFK  C16   C  CR66  0   0.267   3.3076   1.4891  -0.2378
 PFK  C17   C  CR66  0   0.031   4.5182   0.7940  -0.0467
 PFK  C18   C  CR16  0  -0.452   4.5134  -0.6035   0.1715
 PFK  C19   C  CR6   0   0.324   3.3299  -1.2846   0.1956
 PFK  O20   O  O2    0  -0.454   3.1905  -2.6001   0.3887
 PFK  C21   C  CH3   0  -0.443   4.3630  -3.3690   0.5853
 PFK  N22   N  N     0  -0.430   3.3008   2.8235  -0.4470
 PFK  C23   C  CR16  0   0.025   4.4579   3.4291  -0.4623
 PFK  N24   N  N     0  -0.408   5.6674   2.8670  -0.2913
 PFK  C25   C  CR16  0  -0.048   5.6857   1.5714  -0.0879
 PFK  H1    H  HCR6  0   0.263  -7.7935   1.9008   0.2342
 PFK  H2    H  HCR6  0   0.264  -6.1091   2.7918   1.8178
 PFK  H3    H  HCR6  0   0.260  -3.8701   1.7688   1.9648
 PFK  H6    H  HCR6  0   0.262  -7.2385  -0.0142  -1.2160
 PFK  H9    H  HCR6  0   0.269  -3.2749  -2.6726  -1.7346
 PFK  H10   H  HCR6  0   0.272  -5.5550  -1.7329  -1.9647
 PFK  H11   H  HCH2  0   0.271  -1.2426  -2.3280   0.9418
 PFK  H11A  H  HCH2  0   0.263  -1.1328  -2.5858  -0.7950
 PFK  H12   H  HCH2  0   0.239  -0.3172  -0.2357  -1.0910
 PFK  H12A  H  HCH2  0   0.241  -0.4312   0.0139   0.6589
 PFK  H15   H  HCR6  0   0.292   1.1727   1.3313  -0.3589
 PFK  H18   H  HCR6  0   0.292   5.4588  -1.1091   0.3189
 PFK  H21   H  HCH3  0   0.267   4.0389  -4.3991   0.7049
 PFK  H21A  H  HCH3  0   0.235   5.0364  -3.3036  -0.2728
 PFK  H21B  H  HCH3  0   0.234   4.9023  -3.0586   1.4837
 PFK  H23   H  HCR6  0   0.255   4.4512   4.5008  -0.6300
 PFK  H25   H  HCR6  0   0.275   6.6542   1.0997   0.0531

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
 PFK  C1   C2    aromatic  1.411  0.020  1.411
 PFK  C1   C6    aromatic  1.368  0.020  1.368
 PFK  C1   H1    single    0.930  0.020  1.080
 PFK  C2   C3    aromatic  1.369  0.020  1.369
 PFK  C2   H2    single    0.930  0.020  1.080
 PFK  C3   C4    aromatic  1.414  0.020  1.414
 PFK  C3   H3    single    0.930  0.020  1.080
 PFK  C5   C4    aromatic  1.416  0.020  1.416
 PFK  C4   N7    aromatic  1.353  0.020  1.353
 PFK  C6   C5    aromatic  1.413  0.020  1.413
 PFK  C5   C10   aromatic  1.411  0.020  1.411
 PFK  C6   H6    single    0.930  0.020  1.080
 PFK  N7   C8    aromatic  1.309  0.020  1.309
 PFK  C9   C8    aromatic  1.416  0.020  1.416
 PFK  C8   C11   single    1.505  0.020  1.505
 PFK  C10  C9    aromatic  1.365  0.020  1.365
 PFK  C9   H9    single    0.930  0.020  1.080
 PFK  C10  H10   single    0.930  0.020  1.080
 PFK  C11  C12   single    1.517  0.020  1.517
 PFK  C11  H11   single    0.970  0.020  1.090
 PFK  C11  H11A  single    0.970  0.020  1.090
 PFK  C12  O13   single    1.422  0.020  1.422
 PFK  C12  H12   single    0.970  0.020  1.090
 PFK  C12  H12A  single    0.970  0.020  1.090
 PFK  O13  C14   single    1.333  0.020  1.333
 PFK  C14  C19   aromatic  1.440  0.020  1.440
 PFK  C14  C15   aromatic  1.370  0.020  1.370
 PFK  C15  C16   aromatic  1.412  0.020  1.412
 PFK  C15  H15   single    0.930  0.020  1.080
 PFK  C16  C17   aromatic  1.409  0.020  1.409
 PFK  C16  N22   aromatic  1.351  0.020  1.351
 PFK  C18  C17   aromatic  1.414  0.020  1.414
 PFK  C17  C25   aromatic  1.403  0.020  1.403
 PFK  C19  C18   aromatic  1.366  0.020  1.366
 PFK  C18  H18   single    0.930  0.020  1.080
 PFK  O20  C19   single    1.337  0.020  1.337
 PFK  O20  C21   single    1.416  0.020  1.416
 PFK  C21  H21   single    0.970  0.020  1.090
 PFK  C21  H21A  single    0.970  0.020  1.090
 PFK  C21  H21B  single    0.970  0.020  1.090
 PFK  N22  C23   aromatic  1.306  0.020  1.306
 PFK  C23  N24   aromatic  1.345  0.020  1.345
 PFK  C23  H23   single    0.930  0.020  1.080
 PFK  C25  N24   aromatic  1.312  0.020  1.312
 PFK  C25  H25   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
 PFK  H1    C1   C6    120.21  3.000
 PFK  H1    C1   C2    119.61  3.000
 PFK  C6    C1   C2    120.18  3.000
 PFK  H2    C2   C3    119.86  3.000
 PFK  H2    C2   C1    119.43  3.000
 PFK  C3    C2   C1    120.72  3.000
 PFK  H3    C3   C4    118.63  3.000
 PFK  H3    C3   C2    121.06  3.000
 PFK  C4    C3   C2    120.31  3.000
 PFK  N7    C4   C5    122.28  3.000
 PFK  N7    C4   C3    118.82  3.000
 PFK  C5    C4   C3    118.89  3.000
 PFK  C10   C5   C6    123.09  3.000
 PFK  C10   C5   C4    117.26  3.000
 PFK  C6    C5   C4    119.64  3.000
 PFK  H6    C6   C5    119.05  3.000
 PFK  H6    C6   C1    120.69  3.000
 PFK  C5    C6   C1    120.26  3.000
 PFK  C8    N7   C4    119.25  3.000
 PFK  C11   C8   C9    120.11  3.000
 PFK  C11   C8   N7    117.37  3.000
 PFK  C9    C8   N7    122.52  3.000
 PFK  H9    C9   C10   121.05  3.000
 PFK  H9    C9   C8    119.69  3.000
 PFK  C10   C9   C8    119.26  3.000
 PFK  H10   C10  C9    120.79  3.000
 PFK  H10   C10  C5    119.79  3.000
 PFK  C9    C10  C5    119.42  3.000
 PFK  H11A  C11  H11   107.24  3.000
 PFK  H11A  C11  C12   110.02  3.000
 PFK  H11   C11  C12   109.51  3.000
 PFK  H11A  C11  C8    109.79  3.000
 PFK  H11   C11  C8    109.09  3.000
 PFK  C12   C11  C8    111.10  3.000
 PFK  H12A  C12  H12   108.08  3.000
 PFK  H12A  C12  O13   110.20  3.000
 PFK  H12   C12  O13   110.08  3.000
 PFK  H12A  C12  C11   110.44  3.000
 PFK  H12   C12  C11   110.48  3.000
 PFK  O13   C12  C11   107.57  3.000
 PFK  C14   O13  C12   118.43  3.000
 PFK  C19   C14  C15   120.53  3.000
 PFK  C15   C14  O13   125.16  3.000
 PFK  C19   C14  O13   114.30  3.000
 PFK  H15   C15  C16   118.03  3.000
 PFK  H15   C15  C14   121.97  3.000
 PFK  C16   C15  C14   120.00  3.000
 PFK  N22   C16  C17   120.84  3.000
 PFK  N22   C16  C15   119.81  3.000
 PFK  C17   C16  C15   119.34  3.000
 PFK  C25   C17  C18   123.69  3.000
 PFK  C25   C17  C16   115.95  3.000
 PFK  C18   C17  C16   120.36  3.000
 PFK  H18   C18  C19   121.44  3.000
 PFK  H18   C18  C17   118.66  3.000
 PFK  C19   C18  C17   119.90  3.000
 PFK  O20   C19  C18   125.71  3.000
 PFK  O20   C19  C14   114.42  3.000
 PFK  C18   C19  C14   119.87  3.000
 PFK  C21   O20  C19   117.91  3.000
 PFK  H21B  C21  H21A  108.94  3.000
 PFK  H21B  C21  H21   109.03  3.000
 PFK  H21A  C21  H21   109.08  3.000
 PFK  H21B  C21  O20   111.63  3.000
 PFK  H21A  C21  O20   111.64  3.000
 PFK  H21   C21  O20   106.45  3.000
 PFK  C23   N22  C16   117.10  3.000
 PFK  H23   C23  N24   115.99  3.000
 PFK  H23   C23  N22   117.03  3.000
 PFK  N24   C23  N22   126.98  3.000
 PFK  C25   N24  C23   116.44  3.000
 PFK  H25   C25  N24   117.48  3.000
 PFK  H25   C25  C17   119.83  3.000
 PFK  N24   C25  C17   122.70  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
 PFK  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 PFK  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 PFK  CONST_03  C10  C5   C6   C1    180.00   0.0  0
 PFK  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 PFK  CONST_05  C5   C4   C3   C2      0.00   0.0  0
 PFK  CONST_06  N7   C4   C3   C2    180.00   0.0  0
 PFK  CONST_07  C6   C1   C2   C3      0.00   0.0  0
 PFK  CONST_08  C6   C5   C4   C3      0.00   0.0  0
 PFK  CONST_09  C10  C5   C4   C3    180.00   0.0  0
 PFK  CONST_10  C8   N7   C4   C3    180.00   0.0  0
 PFK  CONST_11  C9   C10  C5   C4      0.00   0.0  0
 PFK  CONST_12  C9   C8   N7   C4      0.00   0.0  0
 PFK  CONST_13  C8   N7   C4   C5      0.00   0.0  0
 PFK  CONST_14  C8   C9   C10  C5      0.00   0.0  0
 PFK  CONST_15  N7   C4   C5   C6    180.00   0.0  0
 PFK  CONST_16  C9   C10  C5   C6    180.00   0.0  0
 PFK  CONST_17  C10  C5   C4   N7      0.00   0.0  0
 PFK  CONST_18  C10  C9   C8   N7      0.00   0.0  0
 PFK  CONST_19  C17  C18  C19  C14     0.00   0.0  0
 PFK  CONST_20  C17  C16  C15  C14     0.00   0.0  0
 PFK  CONST_21  N22  C16  C15  C14   180.00   0.0  0
 PFK  CONST_22  C18  C19  C14  C15     0.00   0.0  0
 PFK  CONST_23  C18  C17  C16  C15     0.00   0.0  0
 PFK  CONST_24  C25  C17  C16  C15   180.00   0.0  0
 PFK  CONST_25  C23  N22  C16  C15   180.00   0.0  0
 PFK  CONST_26  C19  C14  C15  C16     0.00   0.0  0
 PFK  CONST_27  C19  C18  C17  C16     0.00   0.0  0
 PFK  CONST_28  N24  C25  C17  C16     0.00   0.0  0
 PFK  CONST_29  N24  C23  N22  C16     0.00   0.0  0
 PFK  CONST_30  C23  N22  C16  C17     0.00   0.0  0
 PFK  CONST_31  C23  N24  C25  C17     0.00   0.0  0
 PFK  CONST_32  N22  C16  C17  C18   180.00   0.0  0
 PFK  CONST_33  N24  C25  C17  C18   180.00   0.0  0
 PFK  CONST_34  C25  C17  C18  C19   180.00   0.0  0
 PFK  CONST_35  C25  C17  C16  N22     0.00   0.0  0
 PFK  CONST_36  C25  N24  C23  N22     0.00   0.0  0
 PFK  CONST_37  C11  C8   N7   C4    180.00   0.0  0
 PFK  CONST_38  C11  C8   C9   C10   180.00   0.0  0
 PFK  CONST_39  C18  C19  C14  O13   180.00   0.0  0
 PFK  CONST_40  C16  C15  C14  O13   180.00   0.0  0
 PFK  CONST_41  O20  C19  C14  C15   180.00   0.0  0
 PFK  CONST_42  O20  C19  C18  C17   180.00   0.0  0
 PFK  CONST_43  H3   C3   C2   C1    180.00   0.0  0
 PFK  CONST_44  H6   C6   C1   C2    180.00   0.0  0
 PFK  CONST_45  H1   C1   C2   C3    180.00   0.0  0
 PFK  CONST_46  H2   C2   C3   C4    180.00   0.0  0
 PFK  CONST_47  H10  C10  C5   C4    180.00   0.0  0
 PFK  CONST_48  H9   C9   C10  C5    180.00   0.0  0
 PFK  CONST_49  H18  C18  C19  C14   180.00   0.0  0
 PFK  CONST_50  H25  C25  C17  C16   180.00   0.0  0
 PFK  CONST_51  H23  C23  N22  C16   180.00   0.0  0
 PFK  CONST_52  H15  C15  C16  C17   180.00   0.0  0
 PFK  Var_01    C12  C11  C8   N7    -51.34  30.0  2
 PFK  Var_02    C19  C14  O13  C12   179.49  30.0  2
 PFK  Var_03    O13  C12  C11  C8    179.67  30.0  3
 PFK  Var_04    H21  C21  O20  C19  -179.06  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
 PFK  plan-1  C1   0.020
 PFK  plan-1  C2   0.020
 PFK  plan-1  C3   0.020
 PFK  plan-1  C4   0.020
 PFK  plan-1  C5   0.020
 PFK  plan-1  C6   0.020
 PFK  plan-1  N7   0.020
 PFK  plan-1  C8   0.020
 PFK  plan-1  C9   0.020
 PFK  plan-1  C10  0.020
 PFK  plan-1  C11  0.020
 PFK  plan-1  H1   0.020
 PFK  plan-1  H2   0.020
 PFK  plan-1  H3   0.020
 PFK  plan-1  H6   0.020
 PFK  plan-1  H9   0.020
 PFK  plan-1  H10  0.020
 PFK  plan-2  O13  0.020
 PFK  plan-2  C14  0.020
 PFK  plan-2  C15  0.020
 PFK  plan-2  C16  0.020
 PFK  plan-2  C17  0.020
 PFK  plan-2  C18  0.020
 PFK  plan-2  C19  0.020
 PFK  plan-2  O20  0.020
 PFK  plan-2  N22  0.020
 PFK  plan-2  C23  0.020
 PFK  plan-2  N24  0.020
 PFK  plan-2  C25  0.020
 PFK  plan-2  H15  0.020
 PFK  plan-2  H18  0.020
 PFK  plan-2  H23  0.020
 PFK  plan-2  H25  0.020

