# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 05:26:13 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: 4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)N2CCN(CC2)c3nc(nc4ccccc34)c5ccccn5
#
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
 FZ1  FZ1  4-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(pyridin-2-yl)quinazoline  ligand  53  30  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FZ1
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
 FZ1  C52  C  CH3   0  -0.435   8.8138   1.3186  -0.5181
 FZ1  O31  O  O2    0  -0.477   8.1233   0.0978  -0.3596
 FZ1  C50  C  CR6   0   0.356   6.7804   0.1385  -0.2057
 FZ1  C43  C  CR16  0  -0.333   6.1284  -1.0809  -0.0520
 FZ1  C4   C  CR16  0  -0.334   4.7525  -1.1372   0.1044
 FZ1  C5   C  CR6   0   0.333   3.9766   0.0257   0.1345
 FZ1  C1   C  CR16  0  -0.307   4.6468   1.2422  -0.0100
 FZ1  C42  C  CR16  0  -0.369   6.0207   1.3059  -0.1889
 FZ1  N6   N  NT    0  -0.520   2.5863   0.0113   0.3334
 FZ1  C2   C  CH2   0  -0.303   1.9834  -1.2471   0.7189
 FZ1  C7   C  CH2   0  -0.340   0.5693  -1.0085   1.2086
 FZ1  N9   N  NT    0  -0.499  -0.2194  -0.3357   0.1834
 FZ1  C8   C  CH2   0  -0.303   0.3710   0.9434  -0.1690
 FZ1  C3   C  CH2   0  -0.305   1.7868   0.7100  -0.6631
 FZ1  C22  C  CR6   0   0.515  -1.5689  -0.4934   0.1035
 FZ1  N23  N  N     0  -0.465  -2.3125   0.5818  -0.0275
 FZ1  C24  C  CR6   0   0.348  -3.6471   0.4452  -0.0193
 FZ1  C28  C  CR6   0   0.138  -4.4482   1.6892  -0.1831
 FZ1  C29  C  CR16  0  -0.297  -5.8346   1.6565  -0.0434
 FZ1  C30  C  CR16  0  -0.154  -6.5484   2.8317  -0.2066
 FZ1  C31  C  CR16  0  -0.312  -5.8609   3.9971  -0.5079
 FZ1  C32  C  CR16  0  -0.086  -4.4802   3.9257  -0.6298
 FZ1  N33  N  N     0  -0.404  -3.7886   2.8070  -0.4700
 FZ1  N25  N  N     0  -0.479  -4.3094  -0.6670   0.1484
 FZ1  C26  C  CR66  0   0.256  -3.5833  -1.8098   0.1886
 FZ1  C27  C  CR66  0  -0.020  -2.1742  -1.7985   0.1084
 FZ1  C37  C  CR16  0  -0.313  -4.2603  -3.0459   0.2543
 FZ1  C36  C  CR16  0  -0.244  -3.5599  -4.2203   0.1687
 FZ1  C35  C  CR16  0  -0.259  -2.1648  -4.2072  -0.0104
 FZ1  C34  C  CR16  0  -0.300  -1.4841  -3.0168  -0.0421
 FZ1  H1   H  HCH3  0   0.224   8.4990   1.8539  -1.4185
 FZ1  H2   H  HCH3  0   0.225   8.6851   1.9803   0.3431
 FZ1  H3   H  HCH3  0   0.257   9.8683   1.0701  -0.6116
 FZ1  H4   H  HCR6  0   0.259   6.7030  -1.9991  -0.0682
 FZ1  H5   H  HCR6  0   0.267   4.2956  -2.1128   0.2000
 FZ1  H6   H  HCR6  0   0.262   4.0935   2.1720   0.0330
 FZ1  H7   H  HCR6  0   0.275   6.4792   2.2796  -0.2987
 FZ1  H8   H  HCH2  0   0.217   1.9661  -1.9763  -0.1072
 FZ1  H9   H  HCH2  0   0.259   2.5544  -1.6883   1.5370
 FZ1  H10  H  HCH2  0   0.277   0.1148  -1.9495   1.5024
 FZ1  H11  H  HCH2  0   0.256   0.6003  -0.3747   2.1041
 FZ1  H12  H  HCH2  0   0.266  -0.2117   1.4123  -0.9582
 FZ1  H13  H  HCH2  0   0.232   0.3781   1.6223   0.6920
 FZ1  H14  H  HCH2  0   0.260   2.2314   1.6780  -0.8868
 FZ1  H15  H  HCH2  0   0.219   1.7477   0.1438  -1.6060
 FZ1  H16  H  HCR6  0   0.270  -6.3355   0.7279   0.1878
 FZ1  H17  H  HCR6  0   0.275  -7.6252   2.8361  -0.1018
 FZ1  H18  H  HCR6  0   0.273  -6.3750   4.9381  -0.6472
 FZ1  H19  H  HCR6  0   0.262  -3.9084   4.8161  -0.8685
 FZ1  H20  H  HCR6  0   0.264  -5.3388  -3.0410   0.3435
 FZ1  H21  H  HCR6  0   0.268  -4.0851  -5.1656   0.2085
 FZ1  H22  H  HCR6  0   0.267  -1.6294  -5.1384  -0.1371
 FZ1  H23  H  HCR6  0   0.278  -0.4175  -3.0236  -0.2198

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
 FZ1  C32  C31  aromatic  1.388  0.020  1.388
 FZ1  C32  N33  aromatic  1.325  0.020  1.325
 FZ1  C31  C30  aromatic  1.386  0.020  1.386
 FZ1  N33  C28  aromatic  1.329  0.020  1.329
 FZ1  C30  C29  aromatic  1.385  0.020  1.385
 FZ1  C28  C29  aromatic  1.394  0.020  1.394
 FZ1  C28  C24  single    1.489  0.020  1.489
 FZ1  N25  C24  aromatic  1.305  0.020  1.305
 FZ1  N25  C26  aromatic  1.355  0.020  1.355
 FZ1  C24  N23  aromatic  1.342  0.020  1.342
 FZ1  C37  C26  aromatic  1.411  0.020  1.411
 FZ1  C37  C36  aromatic  1.370  0.020  1.370
 FZ1  C26  C27  aromatic  1.411  0.020  1.411
 FZ1  N23  C22  aromatic  1.314  0.020  1.314
 FZ1  C36  C35  aromatic  1.407  0.020  1.407
 FZ1  C27  C22  aromatic  1.439  0.020  1.439
 FZ1  C27  C34  aromatic  1.408  0.020  1.408
 FZ1  C22  N9   single    1.361  0.020  1.361
 FZ1  C35  C34  aromatic  1.372  0.020  1.372
 FZ1  N9   C8   single    1.452  0.020  1.452
 FZ1  N9   C7   single    1.458  0.020  1.458
 FZ1  C8   C3   single    1.518  0.020  1.518
 FZ1  C3   N6   single    1.456  0.020  1.456
 FZ1  C7   C2   single    1.515  0.020  1.515
 FZ1  C2   N6   single    1.448  0.020  1.448
 FZ1  N6   C5   single    1.405  0.020  1.405
 FZ1  C5   C1   aromatic  1.396  0.020  1.396
 FZ1  C5   C4   aromatic  1.398  0.020  1.398
 FZ1  C1   C42  aromatic  1.387  0.020  1.387
 FZ1  C4   C43  aromatic  1.386  0.020  1.386
 FZ1  C42  C50  aromatic  1.393  0.020  1.393
 FZ1  C43  C50  aromatic  1.391  0.020  1.391
 FZ1  C50  O31  single    1.352  0.020  1.352
 FZ1  O31  C52  single    1.412  0.020  1.412
 FZ1  C52  H1   single    0.970  0.020  1.090
 FZ1  C52  H2   single    0.970  0.020  1.090
 FZ1  C52  H3   single    0.970  0.020  1.090
 FZ1  C43  H4   single    0.930  0.020  1.080
 FZ1  C4   H5   single    0.930  0.020  1.080
 FZ1  C1   H6   single    0.930  0.020  1.080
 FZ1  C42  H7   single    0.930  0.020  1.080
 FZ1  C2   H8   single    0.970  0.020  1.090
 FZ1  C2   H9   single    0.970  0.020  1.090
 FZ1  C7   H10  single    0.970  0.020  1.090
 FZ1  C7   H11  single    0.970  0.020  1.090
 FZ1  C8   H12  single    0.970  0.020  1.090
 FZ1  C8   H13  single    0.970  0.020  1.090
 FZ1  C3   H14  single    0.970  0.020  1.090
 FZ1  C3   H15  single    0.970  0.020  1.090
 FZ1  C29  H16  single    0.930  0.020  1.080
 FZ1  C30  H17  single    0.930  0.020  1.080
 FZ1  C31  H18  single    0.930  0.020  1.080
 FZ1  C32  H19  single    0.930  0.020  1.080
 FZ1  C37  H20  single    0.930  0.020  1.080
 FZ1  C36  H21  single    0.930  0.020  1.080
 FZ1  C35  H22  single    0.930  0.020  1.080
 FZ1  C34  H23  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
 FZ1  H3   C52  H2   108.67  3.000
 FZ1  H3   C52  H1   108.68  3.000
 FZ1  H2   C52  H1   108.56  3.000
 FZ1  H3   C52  O31  106.64  3.000
 FZ1  H2   C52  O31  112.16  3.000
 FZ1  H1   C52  O31  112.02  3.000
 FZ1  C50  O31  C52  118.20  3.000
 FZ1  C42  C50  C43  118.53  3.000
 FZ1  C43  C50  O31  116.84  3.000
 FZ1  C42  C50  O31  124.63  3.000
 FZ1  H4   C43  C4   119.60  3.000
 FZ1  H4   C43  C50  119.51  3.000
 FZ1  C4   C43  C50  120.88  3.000
 FZ1  H5   C4   C5   120.93  3.000
 FZ1  H5   C4   C43  117.77  3.000
 FZ1  C5   C4   C43  121.30  3.000
 FZ1  N6   C5   C1   119.91  3.000
 FZ1  C1   C5   C4   117.13  3.000
 FZ1  N6   C5   C4   122.94  3.000
 FZ1  H6   C1   C42  118.15  3.000
 FZ1  H6   C1   C5   119.92  3.000
 FZ1  C42  C1   C5   121.92  3.000
 FZ1  H7   C42  C1   118.31  3.000
 FZ1  H7   C42  C50  121.47  3.000
 FZ1  C1   C42  C50  120.22  3.000
 FZ1  C3   N6   C2   111.76  3.000
 FZ1  C2   N6   C5   117.31  3.000
 FZ1  C3   N6   C5   116.21  3.000
 FZ1  H9   C2   H8   107.62  3.000
 FZ1  H9   C2   C7   108.04  3.000
 FZ1  H8   C2   C7   109.38  3.000
 FZ1  H9   C2   N6   109.47  3.000
 FZ1  H8   C2   N6   112.47  3.000
 FZ1  C7   C2   N6   109.74  3.000
 FZ1  H11  C7   H10  106.96  3.000
 FZ1  H11  C7   N9   108.82  3.000
 FZ1  H10  C7   N9   111.33  3.000
 FZ1  H11  C7   C2   109.16  3.000
 FZ1  H10  C7   C2   109.98  3.000
 FZ1  N9   C7   C2   110.50  3.000
 FZ1  C22  N9   C8   119.40  3.000
 FZ1  C8   N9   C7   110.92  3.000
 FZ1  C22  N9   C7   121.61  3.000
 FZ1  H13  C8   H12  107.84  3.000
 FZ1  H13  C8   C3   110.17  3.000
 FZ1  H12  C8   C3   109.27  3.000
 FZ1  H13  C8   N9   110.95  3.000
 FZ1  H12  C8   N9   109.76  3.000
 FZ1  C3   C8   N9   108.84  3.000
 FZ1  H15  C3   H14  107.21  3.000
 FZ1  H15  C3   C8   108.96  3.000
 FZ1  H14  C3   C8   108.13  3.000
 FZ1  H15  C3   N6   111.04  3.000
 FZ1  H14  C3   N6   110.07  3.000
 FZ1  C8   C3   N6   111.30  3.000
 FZ1  C27  C22  N23  120.30  3.000
 FZ1  C27  C22  N9   121.48  3.000
 FZ1  N23  C22  N9   118.18  3.000
 FZ1  C24  N23  C22  118.63  3.000
 FZ1  N25  C24  C28  116.94  3.000
 FZ1  N25  C24  N23  126.32  3.000
 FZ1  C28  C24  N23  116.72  3.000
 FZ1  N33  C28  C29  122.34  3.000
 FZ1  C29  C28  C24  120.31  3.000
 FZ1  N33  C28  C24  117.35  3.000
 FZ1  H16  C29  C30  121.05  3.000
 FZ1  H16  C29  C28  120.19  3.000
 FZ1  C30  C29  C28  118.76  3.000
 FZ1  H17  C30  C31  120.75  3.000
 FZ1  H17  C30  C29  120.34  3.000
 FZ1  C31  C30  C29  118.91  3.000
 FZ1  H18  C31  C32  120.42  3.000
 FZ1  H18  C31  C30  121.59  3.000
 FZ1  C32  C31  C30  117.99  3.000
 FZ1  H19  C32  N33  116.39  3.000
 FZ1  H19  C32  C31  120.10  3.000
 FZ1  N33  C32  C31  123.51  3.000
 FZ1  C32  N33  C28  118.50  3.000
 FZ1  C26  N25  C24  116.79  3.000
 FZ1  C37  C26  C27  119.25  3.000
 FZ1  C27  C26  N25  121.78  3.000
 FZ1  C37  C26  N25  118.91  3.000
 FZ1  C34  C27  C26  119.24  3.000
 FZ1  C34  C27  C22  125.33  3.000
 FZ1  C26  C27  C22  115.31  3.000
 FZ1  H20  C37  C36  121.23  3.000
 FZ1  H20  C37  C26  118.56  3.000
 FZ1  C36  C37  C26  120.18  3.000
 FZ1  H21  C36  C35  119.61  3.000
 FZ1  H21  C36  C37  119.89  3.000
 FZ1  C35  C36  C37  120.47  3.000
 FZ1  H22  C35  C34  119.92  3.000
 FZ1  H22  C35  C36  119.86  3.000
 FZ1  C34  C35  C36  120.21  3.000
 FZ1  H23  C34  C35  119.20  3.000
 FZ1  H23  C34  C27  120.42  3.000
 FZ1  C35  C34  C27  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
 FZ1  CONST_01  C5   C1   C42  C50     0.00   0.0  0
 FZ1  CONST_02  C5   C4   C43  C50     0.00   0.0  0
 FZ1  CONST_03  C1   C5   C4   C43     0.00   0.0  0
 FZ1  CONST_04  C1   C42  C50  C43     0.00   0.0  0
 FZ1  CONST_05  C42  C1   C5   C4      0.00   0.0  0
 FZ1  CONST_06  C42  C50  C43  C4      0.00   0.0  0
 FZ1  CONST_07  C28  C24  N23  C22   180.00   0.0  0
 FZ1  CONST_08  N25  C24  N23  C22     0.00   0.0  0
 FZ1  CONST_09  N25  C26  C27  C22     0.00   0.0  0
 FZ1  CONST_10  C37  C26  C27  C22   180.00   0.0  0
 FZ1  CONST_11  C35  C34  C27  C22   180.00   0.0  0
 FZ1  CONST_12  N33  C28  C24  N23     0.00   0.0  0
 FZ1  CONST_13  C29  C28  C24  N23   180.00   0.0  0
 FZ1  CONST_14  C26  N25  C24  N23     0.00   0.0  0
 FZ1  CONST_15  C26  C27  C22  N23     0.00   0.0  0
 FZ1  CONST_16  C34  C27  C22  N23   180.00   0.0  0
 FZ1  CONST_17  C32  N33  C28  C24   180.00   0.0  0
 FZ1  CONST_18  C30  C29  C28  C24   180.00   0.0  0
 FZ1  CONST_19  C37  C26  N25  C24   180.00   0.0  0
 FZ1  CONST_20  C27  C26  N25  C24     0.00   0.0  0
 FZ1  CONST_21  C27  C22  N23  C24     0.00   0.0  0
 FZ1  CONST_22  C31  C32  N33  C28     0.00   0.0  0
 FZ1  CONST_23  C31  C30  C29  C28     0.00   0.0  0
 FZ1  CONST_24  C26  N25  C24  C28   180.00   0.0  0
 FZ1  CONST_25  C32  C31  C30  C29     0.00   0.0  0
 FZ1  CONST_26  C32  N33  C28  C29     0.00   0.0  0
 FZ1  CONST_27  N25  C24  C28  C29     0.00   0.0  0
 FZ1  CONST_28  N33  C32  C31  C30     0.00   0.0  0
 FZ1  CONST_29  N33  C28  C29  C30     0.00   0.0  0
 FZ1  CONST_30  N25  C24  C28  N33   180.00   0.0  0
 FZ1  CONST_31  C36  C37  C26  N25   180.00   0.0  0
 FZ1  CONST_32  C34  C27  C26  N25   180.00   0.0  0
 FZ1  CONST_33  C35  C36  C37  C26     0.00   0.0  0
 FZ1  CONST_34  C35  C34  C27  C26     0.00   0.0  0
 FZ1  CONST_35  C36  C37  C26  C27     0.00   0.0  0
 FZ1  CONST_36  C36  C35  C34  C27     0.00   0.0  0
 FZ1  CONST_37  C34  C27  C26  C37     0.00   0.0  0
 FZ1  CONST_38  C34  C35  C36  C37     0.00   0.0  0
 FZ1  CONST_39  N6   C5   C4   C43   180.00   0.0  0
 FZ1  CONST_40  N6   C5   C1   C42   180.00   0.0  0
 FZ1  CONST_41  C24  N23  C22  N9    180.00   0.0  0
 FZ1  CONST_42  C26  C27  C22  N9    180.00   0.0  0
 FZ1  CONST_43  C34  C27  C22  N9      0.00   0.0  0
 FZ1  CONST_44  C1   C42  C50  O31   180.00   0.0  0
 FZ1  CONST_45  C4   C43  C50  O31   180.00   0.0  0
 FZ1  CONST_46  H6   C1   C42  C50   180.00   0.0  0
 FZ1  CONST_47  H5   C4   C43  C50   180.00   0.0  0
 FZ1  CONST_48  H7   C42  C50  C43   180.00   0.0  0
 FZ1  CONST_49  H4   C43  C4   C5    180.00   0.0  0
 FZ1  CONST_50  H23  C34  C27  C22     0.00   0.0  0
 FZ1  CONST_51  H16  C29  C28  C24     0.00   0.0  0
 FZ1  CONST_52  H19  C32  N33  C28   180.00   0.0  0
 FZ1  CONST_53  H17  C30  C29  C28   180.00   0.0  0
 FZ1  CONST_54  H18  C31  C30  C29   180.00   0.0  0
 FZ1  CONST_55  H20  C37  C26  N25     0.00   0.0  0
 FZ1  CONST_56  H21  C36  C37  C26   180.00   0.0  0
 FZ1  CONST_57  H22  C35  C34  C27   180.00   0.0  0
 FZ1  Var_01    C3   N6   C5   C4   -126.59  30.0  2
 FZ1  Var_02    C8   C3   N6   C5   -165.04  30.0  1
 FZ1  Var_03    C7   C2   N6   C5    166.40  30.0  1
 FZ1  Var_04    N9   C8   C3   N6    -56.81  30.0  1
 FZ1  Var_05    N9   C7   C2   N6     56.91  30.0  1
 FZ1  Var_06    C22  N9   C7   C2    152.02  30.0  1
 FZ1  Var_07    N23  C22  N9   C7    132.42  30.0  2
 FZ1  Var_08    C3   C8   N9   C7     58.49  30.0  1
 FZ1  Var_09    C42  C50  O31  C52    -0.15  30.0  2
 FZ1  Var_10    H1   C52  O31  C50   -61.96  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
 FZ1  plan-1  O31  0.020
 FZ1  plan-1  C50  0.020
 FZ1  plan-1  C43  0.020
 FZ1  plan-1  C4   0.020
 FZ1  plan-1  C5   0.020
 FZ1  plan-1  C1   0.020
 FZ1  plan-1  C42  0.020
 FZ1  plan-1  N6   0.020
 FZ1  plan-1  H4   0.020
 FZ1  plan-1  H5   0.020
 FZ1  plan-1  H6   0.020
 FZ1  plan-1  H7   0.020
 FZ1  plan-2  C24  0.020
 FZ1  plan-2  C28  0.020
 FZ1  plan-2  C29  0.020
 FZ1  plan-2  C30  0.020
 FZ1  plan-2  C31  0.020
 FZ1  plan-2  C32  0.020
 FZ1  plan-2  N33  0.020
 FZ1  plan-2  H16  0.020
 FZ1  plan-2  H17  0.020
 FZ1  plan-2  H18  0.020
 FZ1  plan-2  H19  0.020
 FZ1  plan-3  N9   0.020
 FZ1  plan-3  C22  0.020
 FZ1  plan-3  N23  0.020
 FZ1  plan-3  C24  0.020
 FZ1  plan-3  C28  0.020
 FZ1  plan-3  N25  0.020
 FZ1  plan-3  C26  0.020
 FZ1  plan-3  C27  0.020
 FZ1  plan-3  C37  0.020
 FZ1  plan-3  C36  0.020
 FZ1  plan-3  C35  0.020
 FZ1  plan-3  C34  0.020
 FZ1  plan-3  H20  0.020
 FZ1  plan-3  H21  0.020
 FZ1  plan-3  H22  0.020
 FZ1  plan-3  H23  0.020

