# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 06:21:32 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-[(quinolin-7-yloxy)methyl]quinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C(Oc1ccc2cccnc2c1)c3ccc4ccccc4n3
#
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
 2ZT  2ZT  2-[(quinolin-7-yloxy)methyl]quinoline  ligand  36  22  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2ZT
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
 2ZT  C1   C  CR16  0  -0.299   5.1650   1.2526   0.7489
 2ZT  C2   C  CR16  0  -0.257   6.4376   0.7510   0.8131
 2ZT  C3   C  CR16  0  -0.253   6.7172  -0.5567   0.3642
 2ZT  C4   C  CR16  0  -0.314   5.7160  -1.3429  -0.1399
 2ZT  C5   C  CR66  0   0.084   4.3944  -0.8519  -0.2123
 2ZT  C6   C  CR16  0  -0.181   3.3139  -1.6123  -0.7128
 2ZT  C7   C  CR16  0  -0.312   2.0655  -1.0652  -0.7461
 2ZT  C8   C  CR6   0   0.208   1.8883   0.2587  -0.2748
 2ZT  C9   C  CH2   0  -0.266   0.5333   0.9057  -0.3365
 2ZT  O10  O  O2    0  -0.474  -0.4210  -0.0354   0.1160
 2ZT  C11  C  CR6   0   0.411  -1.7321   0.2591   0.0328
 2ZT  C12  C  CR16  0  -0.417  -2.6123  -0.7226   0.4284
 2ZT  C13  C  CR66  0   0.232  -3.9997  -0.5035   0.3645
 2ZT  N14  N  N     0  -0.441  -4.8323  -1.4976   0.7662
 2ZT  C15  C  CR16  0  -0.081  -6.1195  -1.2866   0.7046
 2ZT  C16  C  CR16  0  -0.338  -6.7087  -0.0903   0.2435
 2ZT  C17  C  CR16  0  -0.178  -5.8893   0.9240  -0.1641
 2ZT  C18  C  CR66  0   0.052  -4.4915   0.7378  -0.1152
 2ZT  C19  C  CR16  0  -0.296  -3.5665   1.7245  -0.5118
 2ZT  C20  C  CR16  0  -0.368  -2.2185   1.5000  -0.4424
 2ZT  N21  N  N     0  -0.458   2.8646   0.9870   0.1945
 2ZT  C22  C  CR66  0   0.202   4.1139   0.4619   0.2346
 2ZT  H1   H  HCR6  0   0.262   4.9384   2.2548   1.0897
 2ZT  H2   H  HCR6  0   0.265   7.2405   1.3595   1.2085
 2ZT  H3   H  HCR6  0   0.264   7.7285  -0.9372   0.4219
 2ZT  H4   H  HCR6  0   0.264   5.9254  -2.3466  -0.4896
 2ZT  H5   H  HCR6  0   0.273   3.4891  -2.6197  -1.0693
 2ZT  H6   H  HCR6  0   0.270   1.2256  -1.6274  -1.1288
 2ZT  H7   H  HCH2  0   0.257   0.5318   1.8113   0.2779
 2ZT  H8   H  HCH2  0   0.255   0.3263   1.2004  -1.3729
 2ZT  H9   H  HCR6  0   0.265  -2.2432  -1.6788   0.7778
 2ZT  H10  H  HCR6  0   0.263  -6.7589  -2.0976   1.0380
 2ZT  H11  H  HCR6  0   0.270  -7.7850   0.0079   0.2206
 2ZT  H12  H  HCR6  0   0.273  -6.2933   1.8636  -0.5207
 2ZT  H13  H  HCR6  0   0.271  -3.9321   2.6740  -0.8825
 2ZT  H14  H  HCR6  0   0.291  -1.5402   2.2809  -0.7567

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
 2ZT  C3   C4   aromatic  1.369  0.020  1.369
 2ZT  C3   C2   aromatic  1.411  0.020  1.411
 2ZT  C4   C5   aromatic  1.412  0.020  1.412
 2ZT  C2   C1   aromatic  1.369  0.020  1.369
 2ZT  C5   C6   aromatic  1.413  0.020  1.413
 2ZT  C5   C22  aromatic  1.416  0.020  1.416
 2ZT  C6   C7   aromatic  1.363  0.020  1.363
 2ZT  C1   C22  aromatic  1.412  0.020  1.412
 2ZT  C22  N21  aromatic  1.356  0.020  1.356
 2ZT  C7   C8   aromatic  1.416  0.020  1.416
 2ZT  N21  C8   aromatic  1.305  0.020  1.305
 2ZT  C8   C9   single    1.503  0.020  1.503
 2ZT  O10  C9   single    1.415  0.020  1.415
 2ZT  O10  C11  single    1.346  0.020  1.346
 2ZT  C20  C11  aromatic  1.415  0.020  1.415
 2ZT  C20  C19  aromatic  1.368  0.020  1.368
 2ZT  C11  C12  aromatic  1.377  0.020  1.377
 2ZT  C19  C18  aromatic  1.409  0.020  1.409
 2ZT  C12  C13  aromatic  1.406  0.020  1.406
 2ZT  C18  C13  aromatic  1.419  0.020  1.419
 2ZT  C18  C17  aromatic  1.411  0.020  1.411
 2ZT  C13  N14  aromatic  1.358  0.020  1.358
 2ZT  C17  C16  aromatic  1.366  0.020  1.366
 2ZT  N14  C15  aromatic  1.306  0.020  1.306
 2ZT  C16  C15  aromatic  1.411  0.020  1.411
 2ZT  C1   H1   single    0.930  0.020  1.080
 2ZT  C2   H2   single    0.930  0.020  1.080
 2ZT  C3   H3   single    0.930  0.020  1.080
 2ZT  C4   H4   single    0.930  0.020  1.080
 2ZT  C6   H5   single    0.930  0.020  1.080
 2ZT  C7   H6   single    0.930  0.020  1.080
 2ZT  C9   H7   single    0.970  0.020  1.090
 2ZT  C9   H8   single    0.970  0.020  1.090
 2ZT  C12  H9   single    0.930  0.020  1.080
 2ZT  C15  H10  single    0.930  0.020  1.080
 2ZT  C16  H11  single    0.930  0.020  1.080
 2ZT  C17  H12  single    0.930  0.020  1.080
 2ZT  C19  H13  single    0.930  0.020  1.080
 2ZT  C20  H14  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
 2ZT  H1   C1   C22  118.50  3.000
 2ZT  H1   C1   C2   121.26  3.000
 2ZT  C22  C1   C2   120.25  3.000
 2ZT  H2   C2   C3   119.38  3.000
 2ZT  H2   C2   C1   120.04  3.000
 2ZT  C3   C2   C1   120.59  3.000
 2ZT  H3   C3   C4   120.08  3.000
 2ZT  H3   C3   C2   119.62  3.000
 2ZT  C4   C3   C2   120.30  3.000
 2ZT  H4   C4   C5   119.12  3.000
 2ZT  H4   C4   C3   120.63  3.000
 2ZT  C5   C4   C3   120.25  3.000
 2ZT  C22  C5   C6   117.37  3.000
 2ZT  C22  C5   C4   119.47  3.000
 2ZT  C6   C5   C4   123.15  3.000
 2ZT  H5   C6   C7   120.89  3.000
 2ZT  H5   C6   C5   119.58  3.000
 2ZT  C7   C6   C5   119.53  3.000
 2ZT  H6   C7   C8   120.45  3.000
 2ZT  H6   C7   C6   120.77  3.000
 2ZT  C8   C7   C6   118.78  3.000
 2ZT  N21  C8   C9   116.68  3.000
 2ZT  C9   C8   C7   120.10  3.000
 2ZT  N21  C8   C7   123.20  3.000
 2ZT  H8   C9   H7   107.93  3.000
 2ZT  H8   C9   O10  110.70  3.000
 2ZT  H7   C9   O10  111.72  3.000
 2ZT  H8   C9   C8   108.94  3.000
 2ZT  H7   C9   C8   109.54  3.000
 2ZT  O10  C9   C8   107.99  3.000
 2ZT  C11  O10  C9   119.45  3.000
 2ZT  C20  C11  C12  120.14  3.000
 2ZT  C12  C11  O10  116.68  3.000
 2ZT  C20  C11  O10  123.19  3.000
 2ZT  H9   C12  C13  119.25  3.000
 2ZT  H9   C12  C11  120.30  3.000
 2ZT  C13  C12  C11  120.45  3.000
 2ZT  C18  C13  N14  121.88  3.000
 2ZT  N14  C13  C12  118.53  3.000
 2ZT  C18  C13  C12  119.59  3.000
 2ZT  C15  N14  C13  118.18  3.000
 2ZT  H10  C15  C16  119.21  3.000
 2ZT  H10  C15  N14  116.46  3.000
 2ZT  C16  C15  N14  124.33  3.000
 2ZT  H11  C16  C17  121.56  3.000
 2ZT  H11  C16  C15  119.98  3.000
 2ZT  C17  C16  C15  118.46  3.000
 2ZT  H12  C17  C18  119.69  3.000
 2ZT  H12  C17  C16  121.23  3.000
 2ZT  C18  C17  C16  119.07  3.000
 2ZT  C19  C18  C17  123.23  3.000
 2ZT  C17  C18  C13  118.08  3.000
 2ZT  C19  C18  C13  118.69  3.000
 2ZT  H13  C19  C20  119.60  3.000
 2ZT  H13  C19  C18  119.25  3.000
 2ZT  C20  C19  C18  121.16  3.000
 2ZT  H14  C20  C19  119.00  3.000
 2ZT  H14  C20  C11  121.02  3.000
 2ZT  C19  C20  C11  119.97  3.000
 2ZT  C22  N21  C8   118.93  3.000
 2ZT  N21  C22  C5   122.18  3.000
 2ZT  N21  C22  C1   118.67  3.000
 2ZT  C5   C22  C1   119.14  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
 2ZT  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 2ZT  CONST_02  C4   C5   C22  C1     0.00   0.0  0
 2ZT  CONST_03  C6   C5   C22  C1   180.00   0.0  0
 2ZT  CONST_04  C8   N21  C22  C1   180.00   0.0  0
 2ZT  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 2ZT  CONST_06  C5   C22  C1   C2     0.00   0.0  0
 2ZT  CONST_07  N21  C22  C1   C2   180.00   0.0  0
 2ZT  CONST_08  C6   C5   C4   C3   180.00   0.0  0
 2ZT  CONST_09  C22  C5   C4   C3     0.00   0.0  0
 2ZT  CONST_10  C22  C1   C2   C3     0.00   0.0  0
 2ZT  CONST_11  C7   C6   C5   C4   180.00   0.0  0
 2ZT  CONST_12  N21  C22  C5   C4   180.00   0.0  0
 2ZT  CONST_13  C8   C7   C6   C5     0.00   0.0  0
 2ZT  CONST_14  C8   N21  C22  C5     0.00   0.0  0
 2ZT  CONST_15  N21  C22  C5   C6     0.00   0.0  0
 2ZT  CONST_16  N21  C8   C7   C6     0.00   0.0  0
 2ZT  CONST_17  C22  C5   C6   C7     0.00   0.0  0
 2ZT  CONST_18  C22  N21  C8   C7     0.00   0.0  0
 2ZT  CONST_19  C18  C19  C20  C11    0.00   0.0  0
 2ZT  CONST_20  C18  C13  C12  C11    0.00   0.0  0
 2ZT  CONST_21  N14  C13  C12  C11  180.00   0.0  0
 2ZT  CONST_22  C19  C20  C11  C12    0.00   0.0  0
 2ZT  CONST_23  C19  C18  C13  C12    0.00   0.0  0
 2ZT  CONST_24  C17  C18  C13  C12  180.00   0.0  0
 2ZT  CONST_25  C15  N14  C13  C12  180.00   0.0  0
 2ZT  CONST_26  C20  C11  C12  C13    0.00   0.0  0
 2ZT  CONST_27  C20  C19  C18  C13    0.00   0.0  0
 2ZT  CONST_28  C16  C17  C18  C13    0.00   0.0  0
 2ZT  CONST_29  C16  C15  N14  C13    0.00   0.0  0
 2ZT  CONST_30  C19  C18  C13  N14  180.00   0.0  0
 2ZT  CONST_31  C17  C18  C13  N14    0.00   0.0  0
 2ZT  CONST_32  C17  C16  C15  N14    0.00   0.0  0
 2ZT  CONST_33  C18  C13  N14  C15    0.00   0.0  0
 2ZT  CONST_34  C18  C17  C16  C15    0.00   0.0  0
 2ZT  CONST_35  C19  C18  C17  C16  180.00   0.0  0
 2ZT  CONST_36  C20  C19  C18  C17  180.00   0.0  0
 2ZT  CONST_37  C9   C8   C7   C6   180.00   0.0  0
 2ZT  CONST_38  C22  N21  C8   C9   180.00   0.0  0
 2ZT  CONST_39  C19  C20  C11  O10  180.00   0.0  0
 2ZT  CONST_40  C13  C12  C11  O10  180.00   0.0  0
 2ZT  CONST_41  H3   C3   C2   C1   180.00   0.0  0
 2ZT  CONST_42  H4   C4   C3   C2   180.00   0.0  0
 2ZT  CONST_43  H1   C1   C2   C3   180.00   0.0  0
 2ZT  CONST_44  H2   C2   C3   C4   180.00   0.0  0
 2ZT  CONST_45  H5   C6   C5   C4     0.00   0.0  0
 2ZT  CONST_46  H6   C7   C6   C5   180.00   0.0  0
 2ZT  CONST_47  H13  C19  C20  C11  180.00   0.0  0
 2ZT  CONST_48  H14  C20  C11  C12  180.00   0.0  0
 2ZT  CONST_49  H12  C17  C18  C13  180.00   0.0  0
 2ZT  CONST_50  H10  C15  N14  C13  180.00   0.0  0
 2ZT  CONST_51  H9   C12  C13  N14    0.00   0.0  0
 2ZT  CONST_52  H11  C16  C15  N14  180.00   0.0  0
 2ZT  Var_01    O10  C9   C8   C7    44.60  30.0  2
 2ZT  Var_02    C20  C11  O10  C9    -2.57  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
 2ZT  plan-1  C1   0.020
 2ZT  plan-1  C2   0.020
 2ZT  plan-1  C3   0.020
 2ZT  plan-1  C4   0.020
 2ZT  plan-1  C5   0.020
 2ZT  plan-1  C6   0.020
 2ZT  plan-1  C7   0.020
 2ZT  plan-1  C8   0.020
 2ZT  plan-1  C9   0.020
 2ZT  plan-1  N21  0.020
 2ZT  plan-1  C22  0.020
 2ZT  plan-1  H1   0.020
 2ZT  plan-1  H2   0.020
 2ZT  plan-1  H3   0.020
 2ZT  plan-1  H4   0.020
 2ZT  plan-1  H5   0.020
 2ZT  plan-1  H6   0.020
 2ZT  plan-2  O10  0.020
 2ZT  plan-2  C11  0.020
 2ZT  plan-2  C12  0.020
 2ZT  plan-2  C13  0.020
 2ZT  plan-2  N14  0.020
 2ZT  plan-2  C15  0.020
 2ZT  plan-2  C16  0.020
 2ZT  plan-2  C17  0.020
 2ZT  plan-2  C18  0.020
 2ZT  plan-2  C19  0.020
 2ZT  plan-2  C20  0.020
 2ZT  plan-2  H9   0.020
 2ZT  plan-2  H10  0.020
 2ZT  plan-2  H11  0.020
 2ZT  plan-2  H12  0.020
 2ZT  plan-2  H13  0.020
 2ZT  plan-2  H14  0.020

