# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 03:08:00 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCc1cccc(c1)C2CCN(CC2)CCc3cnn(c3)c4nccc5C(=O)NC=Nc45
#
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
 FQE  FQE  8-[4-[2-[4-[3-[2-(dimethylamino)ethyl]phenyl]piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one  ligand  68  35  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FQE
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
 FQE  C2   C  CH2   0  -0.251   -8.9061   1.5427   0.1937
 FQE  C4   C  CR6   0   0.156   -7.6588  -0.6111   0.3250
 FQE  N6   N  NR16  0  -0.659    8.7671   0.3056   2.1902
 FQE  C7   C  CR16  0  -0.345   -5.7339  -2.1438  -0.9952
 FQE  C9   C  CR16  0  -0.336   -8.0421  -1.5874  -0.5889
 FQE  C10  C  CH1   0  -0.351   -3.8625  -0.9260   0.1948
 FQE  C11  C  CH2   0  -0.416   -3.1305  -2.1629   0.7161
 FQE  C12  C  CH2   0  -0.281   -1.6642  -1.8499   0.9689
 FQE  C14  C  CH2   0  -0.549    1.2185  -0.9728  -1.2805
 FQE  C15  C  CR5   0  -0.139    2.6843  -0.9039  -1.0086
 FQE  C16  C  CR15  0   0.024    3.5037   0.1914  -1.0640
 FQE  C20  C  CR16  0  -0.356    8.1414   2.1067  -0.9351
 FQE  C21  C  CR66  0  -0.017    8.0235   1.2412   0.1503
 FQE  C22  C  CR66  0   0.155    6.8765   0.4553   0.3064
 FQE  C23  C  CR16  0   0.151    7.5949  -0.3729   2.2775
 FQE  C24  C  CR6   0   0.580    9.0840   1.1572   1.1596
 FQE  C25  C  CH2   0  -0.289   -1.6552  -0.1543  -0.7198
 FQE  O    O  O     0  -0.434   10.1356   1.7616   1.1155
 FQE  C19  C  CR16  0  -0.063    7.0983   2.1629  -1.8292
 FQE  N4   N  N     0  -0.402    6.0165   1.3875  -1.7259
 FQE  N5   N  N     0  -0.430    6.6613  -0.3392   1.4010
 FQE  C18  C  CR6   0   0.443    5.9096   0.5569  -0.7205
 FQE  N2   N  NR5   0  -0.371    4.7448  -0.2232  -0.7003
 FQE  N3   N  N     0  -0.267    4.7827  -1.5321  -0.4321
 FQE  C17  C  CR15  0  -0.063    3.5502  -1.9500  -0.6091
 FQE  N1   N  NT    0  -0.422   -1.0055  -1.3587  -0.2301
 FQE  C26  C  CH2   0  -0.412   -3.1218  -0.4006  -1.0352
 FQE  C6   C  CR6   0   0.224   -5.3226  -1.1737  -0.0811
 FQE  C5   C  CR16  0  -0.404   -6.2988  -0.4218   0.5647
 FQE  C8   C  CR16  0  -0.222   -7.0826  -2.3492  -1.2441
 FQE  C3   C  CH2   0  -0.536   -8.6790   0.2629   0.9994
 FQE  N    N  NT    0  -0.407   -9.7572   2.5076   0.8634
 FQE  H1   H  HCH2  0   0.234   -7.9350   2.0163   0.0222
 FQE  H2   H  HCH2  0   0.191   -9.2994   1.2741  -0.8034
 FQE  H4   H  HCR6  0   0.244   -4.9998  -2.7449  -1.5187
 FQE  H5   H  HCR6  0   0.243   -9.0945  -1.7544  -0.7880
 FQE  H6   H  HCH1  0   0.233   -3.7962  -0.1542   0.9720
 FQE  H7   H  HCH2  0   0.236   -3.5906  -2.5130   1.6431
 FQE  H8   H  HCH2  0   0.220   -3.2058  -2.9778  -0.0104
 FQE  H9   H  HCH2  0   0.185   -1.5906  -1.1199   1.7963
 FQE  H10  H  HCH2  0   0.237   -1.1485  -2.7540   1.3018
 FQE  H11  H  HCH2  0   0.250    0.9140  -0.0606  -1.7956
 FQE  H12  H  HCH2  0   0.242    1.0026  -1.8046  -1.9564
 FQE  H13  H  HCR5  0   0.292    3.2984   1.2184  -1.3185
 FQE  H14  H  HCR6  0   0.286    9.0187   2.7244  -1.0647
 FQE  H15  H  HCR6  0   0.307    7.4786  -0.9740   3.1703
 FQE  H16  H  HCH2  0   0.186   -1.5747   0.6680   0.0157
 FQE  H17  H  HCH2  0   0.241   -1.1513   0.1860  -1.6254
 FQE  H18  H  HCR6  0   0.282    7.1260   2.8377  -2.6750
 FQE  H19  H  HCR5  0   0.263    3.3051  -2.9918  -0.4604
 FQE  H23  H  HCH2  0   0.220   -3.1997  -1.1242  -1.8529
 FQE  H24  H  HCH2  0   0.236   -3.5777   0.5293  -1.3830
 FQE  H25  H  HCR6  0   0.236   -5.9920   0.3370   1.2782
 FQE  H26  H  HCR6  0   0.249   -7.3893  -3.1090  -1.9522
 FQE  H27  H  HCH2  0   0.240   -8.3428   0.5330   2.0037
 FQE  H28  H  HCH2  0   0.248   -9.6143  -0.2899   1.1087
 FQE  C1   C  CH3   0  -0.519   -9.7356   3.7757   0.1655
 FQE  C27  C  CH3   0  -0.526  -11.1163   2.0341   1.0203
 FQE  H29  H  HCH3  0   0.190  -10.1359   3.7159  -0.8592
 FQE  H30  H  HCH3  0   0.232  -10.3277   4.5137   0.7087
 FQE  H22  H  HCH3  0   0.232   -8.7132   4.1510   0.0997
 FQE  H33  H  HCH3  0   0.235  -11.1533   1.1495   1.6559
 FQE  H32  H  HCH3  0   0.234  -11.7207   2.8030   1.5027
 FQE  H31  H  HCH3  0   0.190  -11.5983   1.7801   0.0624
 FQE  C13  C  CH2   0  -0.249    0.4124  -1.1633   0.0047
 FQE  H3   H  HNR6  0   0.440    9.4441   0.1918   2.9343
 FQE  H20  H  HCH2  0   0.233    0.7913  -2.0528   0.5153
 FQE  H21  H  HCH2  0   0.193    0.6009  -0.3133   0.6835

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
 FQE  N    C2   single    1.450  0.020  1.450
 FQE  C2   C3   single    1.529  0.020  1.529
 FQE  C3   C4   single    1.503  0.020  1.503
 FQE  C9   C4   aromatic  1.391  0.020  1.391
 FQE  C9   C8   aromatic  1.389  0.020  1.389
 FQE  C4   C5   aromatic  1.394  0.020  1.394
 FQE  C8   C7   aromatic  1.387  0.020  1.387
 FQE  C5   C6   aromatic  1.391  0.020  1.391
 FQE  C7   C6   aromatic  1.395  0.020  1.395
 FQE  C6   C10  single    1.506  0.020  1.506
 FQE  C10  C26  single    1.529  0.020  1.529
 FQE  C10  C11  single    1.529  0.020  1.529
 FQE  C26  C25  single    1.520  0.020  1.520
 FQE  C11  C12  single    1.520  0.020  1.520
 FQE  C25  N1   single    1.453  0.020  1.453
 FQE  C12  N1   single    1.453  0.020  1.453
 FQE  N1   C13  single    1.450  0.020  1.450
 FQE  C13  C14  single    1.529  0.020  1.529
 FQE  C14  C15  single    1.492  0.020  1.492
 FQE  C15  C17  aromatic  1.416  0.020  1.416
 FQE  C15  C16  aromatic  1.369  0.020  1.369
 FQE  C17  N3   aromatic  1.313  0.020  1.313
 FQE  C16  N2   aromatic  1.358  0.020  1.358
 FQE  N3   N2   aromatic  1.337  0.020  1.337
 FQE  N2   C18  single    1.402  0.020  1.402
 FQE  N5   C23  double    1.281  0.020  1.281
 FQE  N5   C22  single    1.370  0.020  1.370
 FQE  C18  C22  aromatic  1.414  0.020  1.414
 FQE  C18  N4   aromatic  1.309  0.020  1.309
 FQE  C23  N6   single    1.357  0.020  1.357
 FQE  C22  C21  aromatic  1.399  0.020  1.399
 FQE  N4   C19  aromatic  1.335  0.020  1.335
 FQE  N6   C24  single    1.374  0.020  1.374
 FQE  C21  C24  single    1.466  0.020  1.466
 FQE  C21  C20  aromatic  1.393  0.020  1.393
 FQE  C19  C20  aromatic  1.375  0.020  1.375
 FQE  C24  O    double    1.214  0.020  1.214
 FQE  C2   H1   single    0.970  0.020  1.090
 FQE  C2   H2   single    0.970  0.020  1.090
 FQE  N6   H3   single    0.860  0.020  1.020
 FQE  C7   H4   single    0.930  0.020  1.080
 FQE  C9   H5   single    0.930  0.020  1.080
 FQE  C10  H6   single    0.970  0.020  1.090
 FQE  C11  H7   single    0.970  0.020  1.090
 FQE  C11  H8   single    0.970  0.020  1.090
 FQE  C12  H9   single    0.970  0.020  1.090
 FQE  C12  H10  single    0.970  0.020  1.090
 FQE  C14  H11  single    0.970  0.020  1.090
 FQE  C14  H12  single    0.970  0.020  1.090
 FQE  C16  H13  single    0.930  0.020  1.080
 FQE  C20  H14  single    0.930  0.020  1.080
 FQE  C23  H15  single    0.930  0.020  1.080
 FQE  C25  H16  single    0.970  0.020  1.090
 FQE  C25  H17  single    0.970  0.020  1.090
 FQE  C19  H18  single    0.930  0.020  1.080
 FQE  C17  H19  single    0.930  0.020  1.080
 FQE  C13  H20  single    0.970  0.020  1.090
 FQE  C13  H21  single    0.970  0.020  1.090
 FQE  C26  H23  single    0.970  0.020  1.090
 FQE  C26  H24  single    0.970  0.020  1.090
 FQE  C5   H25  single    0.930  0.020  1.080
 FQE  C8   H26  single    0.930  0.020  1.080
 FQE  C3   H27  single    0.970  0.020  1.090
 FQE  C3   H28  single    0.970  0.020  1.090
 FQE  N    C1   single    1.448  0.020  1.448
 FQE  N    C27  single    1.448  0.020  1.448
 FQE  C1   H29  single    0.970  0.020  1.090
 FQE  C1   H30  single    0.970  0.020  1.090
 FQE  C1   H22  single    0.970  0.020  1.090
 FQE  C27  H33  single    0.970  0.020  1.090
 FQE  C27  H32  single    0.970  0.020  1.090
 FQE  C27  H31  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
 FQE  H2   C2   H1   106.25  3.000
 FQE  H2   C2   N    111.68  3.000
 FQE  H1   C2   N    107.77  3.000
 FQE  H2   C2   C3   108.96  3.000
 FQE  H1   C2   C3   108.24  3.000
 FQE  N    C2   C3   113.62  3.000
 FQE  C3   C4   C5   120.40  3.000
 FQE  C5   C4   C9   118.50  3.000
 FQE  C3   C4   C9   121.05  3.000
 FQE  H3   N6   C24  117.83  3.000
 FQE  H3   N6   C23  118.30  3.000
 FQE  C24  N6   C23  123.87  3.000
 FQE  H4   C7   C8   119.33  3.000
 FQE  H4   C7   C6   120.18  3.000
 FQE  C8   C7   C6   120.49  3.000
 FQE  H5   C9   C8   119.96  3.000
 FQE  H5   C9   C4   119.75  3.000
 FQE  C8   C9   C4   120.29  3.000
 FQE  H6   C10  C6   107.69  3.000
 FQE  H6   C10  C26  107.38  3.000
 FQE  C6   C10  C26  112.25  3.000
 FQE  H6   C10  C11  107.37  3.000
 FQE  C26  C10  C11  108.69  3.000
 FQE  C6   C10  C11  113.17  3.000
 FQE  H8   C11  H7   107.20  3.000
 FQE  H8   C11  C12  109.27  3.000
 FQE  H7   C11  C12  109.34  3.000
 FQE  H8   C11  C10  110.07  3.000
 FQE  H7   C11  C10  110.30  3.000
 FQE  C12  C11  C10  110.60  3.000
 FQE  H10  C12  H9   106.67  3.000
 FQE  H10  C12  N1   108.48  3.000
 FQE  H9   C12  N1   111.34  3.000
 FQE  H10  C12  C11  109.60  3.000
 FQE  H9   C12  C11  108.93  3.000
 FQE  N1   C12  C11  111.68  3.000
 FQE  H12  C14  H11  106.81  3.000
 FQE  H12  C14  C13  108.70  3.000
 FQE  H11  C14  C13  110.72  3.000
 FQE  H12  C14  C15  109.99  3.000
 FQE  H11  C14  C15  108.76  3.000
 FQE  C13  C14  C15  111.74  3.000
 FQE  C17  C15  C16  103.69  3.000
 FQE  C16  C15  C14  128.13  3.000
 FQE  C17  C15  C14  128.18  3.000
 FQE  H13  C16  N2   121.88  3.000
 FQE  H13  C16  C15  131.15  3.000
 FQE  N2   C16  C15  106.97  3.000
 FQE  H14  C20  C19  120.96  3.000
 FQE  H14  C20  C21  121.14  3.000
 FQE  C19  C20  C21  117.89  3.000
 FQE  C24  C21  C22  118.94  3.000
 FQE  C24  C21  C20  120.70  3.000
 FQE  C22  C21  C20  120.35  3.000
 FQE  C18  C22  N5   120.97  3.000
 FQE  C18  C22  C21  116.05  3.000
 FQE  N5   C22  C21  122.95  3.000
 FQE  H15  C23  N5   120.04  3.000
 FQE  H15  C23  N6   115.05  3.000
 FQE  N5   C23  N6   124.91  3.000
 FQE  O    C24  C21  124.96  3.000
 FQE  O    C24  N6   122.39  3.000
 FQE  C21  C24  N6   112.64  3.000
 FQE  H17  C25  H16  106.65  3.000
 FQE  H17  C25  C26  108.90  3.000
 FQE  H16  C25  C26  109.19  3.000
 FQE  H17  C25  N1   109.37  3.000
 FQE  H16  C25  N1   111.06  3.000
 FQE  C26  C25  N1   111.52  3.000
 FQE  H18  C19  N4   116.32  3.000
 FQE  H18  C19  C20  120.94  3.000
 FQE  N4   C19  C20  122.73  3.000
 FQE  C18  N4   C19  119.63  3.000
 FQE  C23  N5   C22  116.58  3.000
 FQE  N2   C18  N4   115.60  3.000
 FQE  N4   C18  C22  123.21  3.000
 FQE  N2   C18  C22  121.17  3.000
 FQE  N3   N2   C18  121.62  3.000
 FQE  C18  N2   C16  125.84  3.000
 FQE  N3   N2   C16  112.24  3.000
 FQE  C17  N3   N2   104.95  3.000
 FQE  H19  C17  N3   120.07  3.000
 FQE  H19  C17  C15  127.78  3.000
 FQE  N3   C17  C15  112.14  3.000
 FQE  C13  N1   C25  112.32  3.000
 FQE  C13  N1   C12  110.80  3.000
 FQE  C25  N1   C12  110.82  3.000
 FQE  H24  C26  H23  107.17  3.000
 FQE  H24  C26  C25  109.31  3.000
 FQE  H23  C26  C25  109.31  3.000
 FQE  H24  C26  C10  110.27  3.000
 FQE  H23  C26  C10  109.83  3.000
 FQE  C25  C26  C10  110.86  3.000
 FQE  C5   C6   C10  120.41  3.000
 FQE  C10  C6   C7   121.34  3.000
 FQE  C5   C6   C7   118.24  3.000
 FQE  H25  C5   C6   118.98  3.000
 FQE  H25  C5   C4   118.92  3.000
 FQE  C6   C5   C4   122.10  3.000
 FQE  H26  C8   C9   119.84  3.000
 FQE  H26  C8   C7   119.78  3.000
 FQE  C9   C8   C7   120.38  3.000
 FQE  H28  C3   H27  107.25  3.000
 FQE  H28  C3   C4   109.39  3.000
 FQE  H27  C3   C4   110.32  3.000
 FQE  H28  C3   C2   110.43  3.000
 FQE  H27  C3   C2   108.84  3.000
 FQE  C4   C3   C2   110.55  3.000
 FQE  C27  N    C1   110.65  3.000
 FQE  C27  N    C2   112.54  3.000
 FQE  C1   N    C2   110.57  3.000
 FQE  H22  C1   H30  107.81  3.000
 FQE  H22  C1   H29  107.64  3.000
 FQE  H30  C1   H29  107.61  3.000
 FQE  H22  C1   N    110.14  3.000
 FQE  H30  C1   N    110.15  3.000
 FQE  H29  C1   N    113.29  3.000
 FQE  H31  C27  H32  107.73  3.000
 FQE  H31  C27  H33  107.76  3.000
 FQE  H32  C27  H33  107.19  3.000
 FQE  H31  C27  N    113.07  3.000
 FQE  H32  C27  N    109.73  3.000
 FQE  H33  C27  N    111.13  3.000
 FQE  H21  C13  H20  106.26  3.000
 FQE  H21  C13  N1   111.72  3.000
 FQE  H20  C13  N1   107.74  3.000
 FQE  H21  C13  C14  109.33  3.000
 FQE  H20  C13  C14  108.13  3.000
 FQE  N1   C13  C14  113.34  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
 FQE  CONST_01  C7   C8   C9   C4      0.00   0.0  0
 FQE  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 FQE  CONST_03  C6   C5   C4   C9      0.00   0.0  0
 FQE  CONST_04  C6   C7   C8   C9      0.00   0.0  0
 FQE  CONST_05  N2   N3   C17  C15     0.00   0.0  0
 FQE  CONST_06  N3   N2   C16  C15     0.00   0.0  0
 FQE  CONST_07  C18  N2   C16  C15   180.00   0.0  0
 FQE  CONST_08  N3   C17  C15  C16     0.00   0.0  0
 FQE  CONST_09  C17  N3   N2   C16     0.00   0.0  0
 FQE  CONST_12  C18  C22  C21  C20     0.00   0.0  0
 FQE  CONST_13  C18  N4   C19  C20     0.00   0.0  0
 FQE  CONST_14  N2   C18  C22  C21   180.00   0.0  0
 FQE  CONST_15  N4   C18  C22  C21     0.00   0.0  0
 FQE  CONST_16  N4   C19  C20  C21     0.00   0.0  0
 FQE  CONST_18  C19  N4   C18  C22     0.00   0.0  0
 FQE  CONST_19  C19  C20  C21  C22     0.00   0.0  0
 FQE  CONST_20  N2   C18  N4   C19   180.00   0.0  0
 FQE  CONST_22  C17  N3   N2   C18   180.00   0.0  0
 FQE  CONST_23  C17  C15  C16  N2      0.00   0.0  0
 FQE  CONST_24  C8   C9   C4   C5      0.00   0.0  0
 FQE  CONST_25  C8   C7   C6   C5      0.00   0.0  0
 FQE  CONST_26  C10  C6   C5   C4    180.00   0.0  0
 FQE  CONST_27  C8   C7   C6   C10   180.00   0.0  0
 FQE  CONST_28  N2   C18  C22  N5      0.00   0.0  0
 FQE  CONST_29  C22  N5   C23  N6      0.00   0.0  0
 FQE  CONST_30  C23  N6   C24  C21     0.00   0.0  0
 FQE  CONST_31  N5   C23  N6   C24     0.00   0.0  0
 FQE  CONST_32  N3   C17  C15  C14   180.00   0.0  0
 FQE  CONST_33  N2   C16  C15  C14   180.00   0.0  0
 FQE  CONST_34  C3   C4   C5   C6    180.00   0.0  0
 FQE  CONST_35  C3   C4   C9   C8    180.00   0.0  0
 FQE  CONST_36  O    C24  N6   C23   180.00   0.0  0
 FQE  CONST_37  H26  C8   C9   C4    180.00   0.0  0
 FQE  CONST_38  H5   C9   C8   C7    180.00   0.0  0
 FQE  CONST_39  H25  C5   C6   C7    180.00   0.0  0
 FQE  CONST_40  H4   C7   C8   C9    180.00   0.0  0
 FQE  CONST_41  H19  C17  C15  C16   180.00   0.0  0
 FQE  CONST_42  H18  C19  C20  C21   180.00   0.0  0
 FQE  CONST_43  H14  C20  C21  C22   180.00   0.0  0
 FQE  CONST_44  H13  C16  N2   C18     0.00   0.0  0
 FQE  CONST_45  H3   N6   C24  C21   180.00   0.0  0
 FQE  CONST_46  H15  C23  N5   C22   180.00   0.0  0
 FQE  Var_01    N1   C25  C26  C10    57.28  30.0  1
 FQE  Var_02    N1   C12  C11  C10   -57.47  30.0  1
 FQE  Var_03    C25  N1   C12  C11    58.97  30.0  1
 FQE  Var_04    C26  C25  N1   C12   -58.74  30.0  1
 FQE  Var_05    C9   C4   C3   C2    -91.37  30.0  2
 FQE  Var_06    C14  C13  N1   C12   166.24  30.0  3
 FQE  Var_07    N1   C13  C14  C15  -174.63  30.0  1
 FQE  Var_08    C13  C14  C15  C16  -107.57  30.0  3
 FQE  Var_09    N    C2   C3   C4   -173.00  30.0  1
 FQE  Var_10    C1   N    C2   C3    169.74  30.0  1
 FQE  Var_11    H29  C1   N    C2     62.93  30.0  3
 FQE  Var_12    H33  C27  N    C2     63.16  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FQE  chir_01  C10  C6  C26  C11  positiv

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
 FQE  plan-1  C14  0.020
 FQE  plan-1  C15  0.020
 FQE  plan-1  C16  0.020
 FQE  plan-1  C18  0.020
 FQE  plan-1  N2   0.020
 FQE  plan-1  N3   0.020
 FQE  plan-1  C17  0.020
 FQE  plan-1  H13  0.020
 FQE  plan-1  H19  0.020
 FQE  plan-2  C4   0.020
 FQE  plan-2  C7   0.020
 FQE  plan-2  C9   0.020
 FQE  plan-2  C10  0.020
 FQE  plan-2  C6   0.020
 FQE  plan-2  C5   0.020
 FQE  plan-2  C8   0.020
 FQE  plan-2  C3   0.020
 FQE  plan-2  H4   0.020
 FQE  plan-2  H5   0.020
 FQE  plan-2  H25  0.020
 FQE  plan-2  H26  0.020
 FQE  plan-3  N6   0.020
 FQE  plan-3  C20  0.020
 FQE  plan-3  C21  0.020
 FQE  plan-3  C22  0.020
 FQE  plan-3  C23  0.020
 FQE  plan-3  C24  0.020
 FQE  plan-3  O    0.020
 FQE  plan-3  C19  0.020
 FQE  plan-3  N4   0.020
 FQE  plan-3  N5   0.020
 FQE  plan-3  C18  0.020
 FQE  plan-3  N2   0.020
 FQE  plan-3  H14  0.020
 FQE  plan-3  H15  0.020
 FQE  plan-3  H18  0.020
 FQE  plan-3  H3   0.020

