# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 22:37:18 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 8-[4-[2-[4-(4-pyridin-3-ylphenyl)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: O=C1NC=Nc2c1ccnc2n3cc(CCN4CCC(CC4)c5ccc(cc5)c6cccnc6)cn3
#
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
 FNQ  FNQ  8-[4-[2-[4-(4-pyridin-3-ylphenyl)piperidin-1-yl]ethyl]pyrazol-1-yl]-3~{H}-pyrido[3,4-d]pyrimidin-4-one  ligand  63  36  .  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_FNQ
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
 FNQ  C2   C  CR66  0   0.152    7.4434   0.0392  -0.1468
 FNQ  C17  C  CR16  0  -0.307   -5.5749  -0.4564  -0.5274
 FNQ  C18  C  CR16  0  -0.292   -6.9267  -0.6493  -0.7605
 FNQ  C3   C  CR66  0  -0.019    8.5756  -0.7169   0.1786
 FNQ  C4   C  CR16  0  -0.356    8.4396  -1.9736   0.7648
 FNQ  C5   C  CR16  0  -0.062    7.1672  -2.4356   1.0055
 FNQ  C6   C  CR6   0   0.449    6.1963  -0.5220   0.2173
 FNQ  C7   C  CR15  0   0.031    3.8147  -0.4084  -0.3725
 FNQ  C1   C  CR16  0   0.149    8.6857   1.6679  -1.0918
 FNQ  C16  C  CR6   0   0.193   -5.1308   0.3540   0.5166
 FNQ  C15  C  CH2   0  -0.288   -1.4501   1.3567  -0.1043
 FNQ  C14  C  CH2   0  -0.415   -2.9235   1.1549  -0.4230
 FNQ  C13  C  CH1   0  -0.352   -3.6646   0.5693   0.7785
 FNQ  C12  C  CH2   0  -0.415   -2.9521  -0.7117   1.2169
 FNQ  C11  C  CH2   0  -0.282   -1.4818  -0.4349   1.4841
 FNQ  C8   C  CR5   0  -0.145    2.8803   0.5917  -0.4016
 FNQ  C9   C  CH2   0  -0.547    1.4238   0.4898  -0.7103
 FNQ  C10  C  CH2   0  -0.249    0.6024   0.2831   0.5636
 FNQ  C    C  CR6   0   0.579    9.9031  -0.1783  -0.1359
 FNQ  N2   N  N     0  -0.406    6.0755  -1.7104   0.7515
 FNQ  N1   N  N     0  -0.424    7.5136   1.2323  -0.8152
 FNQ  N    N  NR16  0  -0.659    9.8447   1.0407  -0.7659
 FNQ  N3   N  NR5   0  -0.373    4.9938   0.1621  -0.0085
 FNQ  N6   N  N     0  -0.262    4.8715   1.4729   0.2225
 FNQ  C27  C  CR15  0  -0.064    3.6075   1.7406  -0.0107
 FNQ  N4   N  NT    0  -0.422   -0.8171   0.1172   0.3152
 FNQ  C21  C  CR16  0  -0.325   -6.0926   0.9552   1.3234
 FNQ  C20  C  CR16  0  -0.292   -7.4472   0.7621   1.0980
 FNQ  C19  C  CR6   0   0.070   -7.8892  -0.0428   0.0491
 FNQ  H1   H  HCR6  0   0.249   -4.8588  -0.9410  -1.1805
 FNQ  H2   H  HCR6  0   0.251   -7.2324  -1.2629  -1.5990
 FNQ  H3   H  HCR6  0   0.286    9.3052  -2.5713   1.0133
 FNQ  H4   H  HCR6  0   0.281    7.0023  -3.4164   1.4325
 FNQ  H5   H  HCR5  0   0.292    3.7386  -1.4591  -0.5993
 FNQ  H6   H  HCR6  0   0.306    8.8047   2.6017  -1.6266
 FNQ  H7   H  HCH2  0   0.241   -0.9460   1.7350  -0.9949
 FNQ  H8   H  HCH2  0   0.186   -1.3473   2.1374   0.6722
 FNQ  H9   H  HCH2  0   0.238   -3.3644   2.1119  -0.7111
 FNQ  H10  H  HCH2  0   0.222   -3.0142   0.4843  -1.2828
 FNQ  H11  H  HCH1  0   0.236   -3.5754   1.2882   1.6024
 FNQ  H12  H  HCH2  0   0.237   -3.4148  -1.1112   2.1223
 FNQ  H13  H  HCH2  0   0.221   -3.0461  -1.4778   0.4407
 FNQ  H14  H  HCH2  0   0.186   -1.4008   0.2451   2.3523
 FNQ  H15  H  HCH2  0   0.238   -0.9780  -1.3634   1.7629
 FNQ  H16  H  HCH2  0   0.249    1.1058   1.3966  -1.2284
 FNQ  H17  H  HCH2  0   0.243    1.2404  -0.3444  -1.3909
 FNQ  H18  H  HCH2  0   0.233    0.9665  -0.6234   1.0541
 FNQ  H19  H  HCH2  0   0.194    0.7976   1.1134   1.2651
 FNQ  H20  H  HNR6  0   0.440   10.7190   1.4854  -1.0160
 FNQ  H21  H  HCR5  0   0.261    3.2358   2.7483   0.1086
 FNQ  H23  H  HCR6  0   0.249   -5.7788   1.5813   2.1505
 FNQ  H24  H  HCR6  0   0.252   -8.1624   1.2335   1.7612
 FNQ  N5   N  N     0  -0.398  -11.1025  -1.7160  -0.8809
 FNQ  C23  C  CR16  0  -0.109   -9.8221  -1.4725  -0.6400
 FNQ  C25  C  CR16  0  -0.200  -10.2608   0.7720   0.0057
 FNQ  C26  C  CR16  0  -0.314  -11.6011   0.5256  -0.2381
 FNQ  C28  C  CR16  0  -0.074  -11.9739  -0.7332  -0.6848
 FNQ  C29  C  CR6   0  -0.002   -9.3282  -0.2440  -0.1964
 FNQ  H25  H  HCR6  0   0.269   -9.9412   1.7520   0.3371
 FNQ  H26  H  HCR6  0   0.273  -12.3449   1.2973  -0.0963
 FNQ  H27  H  HCR6  0   0.266  -13.0145  -0.9566  -0.8906
 FNQ  O    O  O     0  -0.434   10.9549  -0.7277   0.1202
 FNQ  H22  H  HCR6  0   0.266   -9.1425  -2.3050  -0.7907

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
 FNQ  O    C    double    1.214  0.020  1.214
 FNQ  C4   C5   aromatic  1.375  0.020  1.375
 FNQ  C4   C3   aromatic  1.393  0.020  1.393
 FNQ  C5   N2   aromatic  1.335  0.020  1.335
 FNQ  C    C3   single    1.467  0.020  1.467
 FNQ  C    N    single    1.373  0.020  1.373
 FNQ  C3   C2   aromatic  1.400  0.020  1.400
 FNQ  N2   C6   aromatic  1.309  0.020  1.309
 FNQ  N    C1   single    1.357  0.020  1.357
 FNQ  C2   C6   aromatic  1.415  0.020  1.415
 FNQ  C2   N1   single    1.369  0.020  1.369
 FNQ  C6   N3   single    1.402  0.020  1.402
 FNQ  C1   N1   double    1.281  0.020  1.281
 FNQ  N3   N6   aromatic  1.337  0.020  1.337
 FNQ  N3   C7   aromatic  1.359  0.020  1.359
 FNQ  N6   C27  aromatic  1.313  0.020  1.313
 FNQ  C7   C8   aromatic  1.369  0.020  1.369
 FNQ  C27  C8   aromatic  1.415  0.020  1.415
 FNQ  C8   C9   single    1.492  0.020  1.492
 FNQ  C9   C10  single    1.530  0.020  1.530
 FNQ  C10  N4   single    1.451  0.020  1.451
 FNQ  N4   C11  single    1.454  0.020  1.454
 FNQ  N4   C15  single    1.454  0.020  1.454
 FNQ  C11  C12  single    1.520  0.020  1.520
 FNQ  C12  C13  single    1.530  0.020  1.530
 FNQ  C15  C14  single    1.521  0.020  1.521
 FNQ  C14  C13  single    1.528  0.020  1.528
 FNQ  C13  C16  single    1.505  0.020  1.505
 FNQ  C16  C21  aromatic  1.392  0.020  1.392
 FNQ  C16  C17  aromatic  1.394  0.020  1.394
 FNQ  C21  C20  aromatic  1.387  0.020  1.387
 FNQ  C17  C18  aromatic  1.385  0.020  1.385
 FNQ  C20  C19  aromatic  1.394  0.020  1.394
 FNQ  C18  C19  aromatic  1.396  0.020  1.396
 FNQ  C17  H1   single    0.930  0.020  1.080
 FNQ  C18  H2   single    0.930  0.020  1.080
 FNQ  C4   H3   single    0.930  0.020  1.080
 FNQ  C5   H4   single    0.930  0.020  1.080
 FNQ  C7   H5   single    0.930  0.020  1.080
 FNQ  C1   H6   single    0.930  0.020  1.080
 FNQ  C15  H7   single    0.970  0.020  1.090
 FNQ  C15  H8   single    0.970  0.020  1.090
 FNQ  C14  H9   single    0.970  0.020  1.090
 FNQ  C14  H10  single    0.970  0.020  1.090
 FNQ  C13  H11  single    0.970  0.020  1.090
 FNQ  C12  H12  single    0.970  0.020  1.090
 FNQ  C12  H13  single    0.970  0.020  1.090
 FNQ  C11  H14  single    0.970  0.020  1.090
 FNQ  C11  H15  single    0.970  0.020  1.090
 FNQ  C9   H16  single    0.970  0.020  1.090
 FNQ  C9   H17  single    0.970  0.020  1.090
 FNQ  C10  H18  single    0.970  0.020  1.090
 FNQ  C10  H19  single    0.970  0.020  1.090
 FNQ  N    H20  single    0.860  0.020  1.020
 FNQ  C27  H21  single    0.930  0.020  1.080
 FNQ  C21  H23  single    0.930  0.020  1.080
 FNQ  C20  H24  single    0.930  0.020  1.080
 FNQ  N5   C23  aromatic  1.325  0.020  1.325
 FNQ  C23  C29  aromatic  1.396  0.020  1.396
 FNQ  C29  C25  aromatic  1.394  0.020  1.394
 FNQ  C25  C26  aromatic  1.384  0.020  1.384
 FNQ  C26  C28  aromatic  1.387  0.020  1.387
 FNQ  C28  N5   aromatic  1.328  0.020  1.328
 FNQ  C19  C29  single    1.474  0.020  1.474
 FNQ  C23  H22  single    0.930  0.020  1.080
 FNQ  C25  H25  single    0.930  0.020  1.080
 FNQ  C26  H26  single    0.930  0.020  1.080
 FNQ  C28  H27  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
 FNQ  N1   C2   C6   121.08  3.000
 FNQ  N1   C2   C3   122.86  3.000
 FNQ  C6   C2   C3   116.02  3.000
 FNQ  H1   C17  C16  120.05  3.000
 FNQ  H1   C17  C18  118.77  3.000
 FNQ  C16  C17  C18  121.19  3.000
 FNQ  H2   C18  C19  120.03  3.000
 FNQ  H2   C18  C17  118.99  3.000
 FNQ  C19  C18  C17  120.97  3.000
 FNQ  C    C3   C4   120.65  3.000
 FNQ  C    C3   C2   118.94  3.000
 FNQ  C4   C3   C2   120.40  3.000
 FNQ  H3   C4   C5   121.00  3.000
 FNQ  H3   C4   C3   121.15  3.000
 FNQ  C5   C4   C3   117.84  3.000
 FNQ  H4   C5   N2   116.28  3.000
 FNQ  H4   C5   C4   120.96  3.000
 FNQ  N2   C5   C4   122.75  3.000
 FNQ  N3   C6   N2   115.45  3.000
 FNQ  N3   C6   C2   121.40  3.000
 FNQ  N2   C6   C2   123.13  3.000
 FNQ  H5   C7   N3   121.79  3.000
 FNQ  H5   C7   C8   131.27  3.000
 FNQ  N3   C7   C8   106.92  3.000
 FNQ  H6   C1   N    115.04  3.000
 FNQ  H6   C1   N1   120.04  3.000
 FNQ  N    C1   N1   124.92  3.000
 FNQ  C21  C16  C13  120.70  3.000
 FNQ  C21  C16  C17  117.70  3.000
 FNQ  C13  C16  C17  121.59  3.000
 FNQ  H8   C15  H7   106.59  3.000
 FNQ  H8   C15  N4   111.03  3.000
 FNQ  H7   C15  N4   109.27  3.000
 FNQ  H8   C15  C14  109.32  3.000
 FNQ  H7   C15  C14  108.82  3.000
 FNQ  N4   C15  C14  111.66  3.000
 FNQ  H10  C14  H9   107.24  3.000
 FNQ  H10  C14  C13  110.04  3.000
 FNQ  H9   C14  C13  110.32  3.000
 FNQ  H10  C14  C15  109.04  3.000
 FNQ  H9   C14  C15  109.27  3.000
 FNQ  C13  C14  C15  110.85  3.000
 FNQ  H11  C13  C12  107.19  3.000
 FNQ  H11  C13  C14  107.45  3.000
 FNQ  C12  C13  C14  108.68  3.000
 FNQ  H11  C13  C16  107.68  3.000
 FNQ  C14  C13  C16  112.99  3.000
 FNQ  C12  C13  C16  112.57  3.000
 FNQ  H13  C12  H12  107.18  3.000
 FNQ  H13  C12  C11  109.59  3.000
 FNQ  H12  C12  C11  109.31  3.000
 FNQ  H13  C12  C13  110.05  3.000
 FNQ  H12  C12  C13  110.27  3.000
 FNQ  C11  C12  C13  110.39  3.000
 FNQ  H15  C11  H14  106.77  3.000
 FNQ  H15  C11  N4   108.50  3.000
 FNQ  H14  C11  N4   111.37  3.000
 FNQ  H15  C11  C12  109.64  3.000
 FNQ  H14  C11  C12  108.71  3.000
 FNQ  N4   C11  C12  111.72  3.000
 FNQ  C27  C8   C9   127.90  3.000
 FNQ  C9   C8   C7   128.36  3.000
 FNQ  C27  C8   C7   103.69  3.000
 FNQ  H17  C9   H16  106.85  3.000
 FNQ  H17  C9   C10  109.00  3.000
 FNQ  H16  C9   C10  110.55  3.000
 FNQ  H17  C9   C8   110.18  3.000
 FNQ  H16  C9   C8   109.01  3.000
 FNQ  C10  C9   C8   111.16  3.000
 FNQ  H19  C10  H18  106.24  3.000
 FNQ  H19  C10  N4   111.58  3.000
 FNQ  H18  C10  N4   107.94  3.000
 FNQ  H19  C10  C9   109.42  3.000
 FNQ  H18  C10  C9   107.87  3.000
 FNQ  N4   C10  C9   113.47  3.000
 FNQ  N    C    O    122.36  3.000
 FNQ  N    C    C3   112.69  3.000
 FNQ  O    C    C3   124.95  3.000
 FNQ  C6   N2   C5   119.70  3.000
 FNQ  C1   N1   C2   116.66  3.000
 FNQ  H20  N    C    117.81  3.000
 FNQ  H20  N    C1   118.36  3.000
 FNQ  C    N    C1   123.82  3.000
 FNQ  N6   N3   C7   112.24  3.000
 FNQ  C7   N3   C6   125.61  3.000
 FNQ  N6   N3   C6   121.95  3.000
 FNQ  C27  N6   N3   104.91  3.000
 FNQ  H21  C27  N6   120.10  3.000
 FNQ  H21  C27  C8   127.66  3.000
 FNQ  N6   C27  C8   112.23  3.000
 FNQ  C10  N4   C11  110.68  3.000
 FNQ  C11  N4   C15  110.91  3.000
 FNQ  C10  N4   C15  112.21  3.000
 FNQ  H23  C21  C20  119.16  3.000
 FNQ  H23  C21  C16  119.46  3.000
 FNQ  C20  C21  C16  121.38  3.000
 FNQ  H24  C20  C19  120.17  3.000
 FNQ  H24  C20  C21  119.00  3.000
 FNQ  C19  C20  C21  120.82  3.000
 FNQ  C29  C19  C20  120.92  3.000
 FNQ  C29  C19  C18  121.15  3.000
 FNQ  C20  C19  C18  117.93  3.000
 FNQ  C28  N5   C23  118.10  3.000
 FNQ  H22  C23  C29  119.84  3.000
 FNQ  H22  C23  N5   116.02  3.000
 FNQ  C29  C23  N5   124.13  3.000
 FNQ  H25  C25  C29  120.44  3.000
 FNQ  H25  C25  C26  120.06  3.000
 FNQ  C29  C25  C26  119.50  3.000
 FNQ  H26  C26  C28  120.35  3.000
 FNQ  H26  C26  C25  121.05  3.000
 FNQ  C28  C26  C25  118.59  3.000
 FNQ  H27  C28  C26  120.42  3.000
 FNQ  H27  C28  N5   116.70  3.000
 FNQ  C26  C28  N5   122.89  3.000
 FNQ  C25  C29  C23  116.79  3.000
 FNQ  C25  C29  C19  121.98  3.000
 FNQ  C23  C29  C19  121.23  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
 FNQ  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 FNQ  CONST_02  C5   N2   C6   C2      0.00   0.0  0
 FNQ  CONST_05  C20  C21  C16  C17     0.00   0.0  0
 FNQ  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 FNQ  CONST_07  C29  C19  C18  C17   180.00   0.0  0
 FNQ  CONST_08  C21  C16  C17  C18     0.00   0.0  0
 FNQ  CONST_09  C21  C20  C19  C18     0.00   0.0  0
 FNQ  CONST_12  N2   C5   C4   C3      0.00   0.0  0
 FNQ  CONST_13  N2   C6   C2   C3      0.00   0.0  0
 FNQ  CONST_14  N3   C6   C2   C3    180.00   0.0  0
 FNQ  CONST_15  C6   N2   C5   C4      0.00   0.0  0
 FNQ  CONST_16  C6   C2   C3   C4      0.00   0.0  0
 FNQ  CONST_17  N3   C6   N2   C5    180.00   0.0  0
 FNQ  CONST_18  C27  N6   N3   C6    180.00   0.0  0
 FNQ  CONST_19  C8   C7   N3   C6    180.00   0.0  0
 FNQ  CONST_21  C27  N6   N3   C7      0.00   0.0  0
 FNQ  CONST_22  N6   C27  C8   C7      0.00   0.0  0
 FNQ  CONST_23  C19  C20  C21  C16     0.00   0.0  0
 FNQ  CONST_24  C19  C18  C17  C16     0.00   0.0  0
 FNQ  CONST_25  N6   N3   C7   C8      0.00   0.0  0
 FNQ  CONST_26  N3   N6   C27  C8      0.00   0.0  0
 FNQ  CONST_28  C27  C8   C7   N3      0.00   0.0  0
 FNQ  CONST_29  C29  C19  C20  C21   180.00   0.0  0
 FNQ  CONST_32  N5   C23  C29  C19   180.00   0.0  0
 FNQ  CONST_33  C26  C25  C29  C19   180.00   0.0  0
 FNQ  CONST_34  C25  C29  C23  N5      0.00   0.0  0
 FNQ  CONST_35  C25  C26  C28  N5      0.00   0.0  0
 FNQ  CONST_36  C26  C28  N5   C23     0.00   0.0  0
 FNQ  CONST_37  C26  C25  C29  C23     0.00   0.0  0
 FNQ  CONST_38  C29  C25  C26  C28     0.00   0.0  0
 FNQ  CONST_39  C29  C23  N5   C28     0.00   0.0  0
 FNQ  CONST_40  C13  C16  C17  C18   180.00   0.0  0
 FNQ  CONST_41  C20  C21  C16  C13   180.00   0.0  0
 FNQ  CONST_42  N3   C6   C2   N1      0.00   0.0  0
 FNQ  CONST_43  N    C1   N1   C2      0.00   0.0  0
 FNQ  CONST_44  C1   N    C    C3      0.00   0.0  0
 FNQ  CONST_45  N1   C1   N    C       0.00   0.0  0
 FNQ  CONST_46  N3   C7   C8   C9    180.00   0.0  0
 FNQ  CONST_47  N6   C27  C8   C9    180.00   0.0  0
 FNQ  CONST_48  O    C    N    C1    180.00   0.0  0
 FNQ  CONST_49  H3   C4   C3   C2    180.00   0.0  0
 FNQ  CONST_50  H23  C21  C16  C17   180.00   0.0  0
 FNQ  CONST_51  H24  C20  C19  C18   180.00   0.0  0
 FNQ  CONST_52  H4   C5   C4   C3    180.00   0.0  0
 FNQ  CONST_53  H5   C7   N3   C6      0.00   0.0  0
 FNQ  CONST_54  H21  C27  C8   C7    180.00   0.0  0
 FNQ  CONST_55  H2   C18  C17  C16   180.00   0.0  0
 FNQ  CONST_56  H1   C17  C16  C13     0.00   0.0  0
 FNQ  CONST_57  H22  C23  C29  C19     0.00   0.0  0
 FNQ  CONST_58  H25  C25  C29  C19     0.00   0.0  0
 FNQ  CONST_59  H26  C26  C28  N5    180.00   0.0  0
 FNQ  CONST_60  H27  C28  N5   C23   180.00   0.0  0
 FNQ  CONST_61  H6   C1   N1   C2    180.00   0.0  0
 FNQ  CONST_62  H20  N    C    C3    180.00   0.0  0
 FNQ  Var_01    C12  C11  N4   C15    58.86  30.0  1
 FNQ  Var_02    C11  N4   C15  C14   -58.27  30.0  1
 FNQ  Var_03    N4   C11  C12  C13   -57.77  30.0  1
 FNQ  Var_04    N4   C15  C14  C13    56.94  30.0  1
 FNQ  Var_05    C10  C9   C8   C7     92.04  30.0  2
 FNQ  Var_06    C9   C10  N4   C15   -71.30  30.0  1
 FNQ  Var_07    N4   C10  C9   C8   -177.39  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
 FNQ  chir_01  C13  C12  C14  C16  negativ

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
 FNQ  plan-1  C6   0.020
 FNQ  plan-1  C7   0.020
 FNQ  plan-1  C8   0.020
 FNQ  plan-1  C9   0.020
 FNQ  plan-1  N3   0.020
 FNQ  plan-1  N6   0.020
 FNQ  plan-1  C27  0.020
 FNQ  plan-1  H5   0.020
 FNQ  plan-1  H21  0.020
 FNQ  plan-2  C17  0.020
 FNQ  plan-2  C18  0.020
 FNQ  plan-2  C16  0.020
 FNQ  plan-2  C13  0.020
 FNQ  plan-2  C21  0.020
 FNQ  plan-2  C20  0.020
 FNQ  plan-2  C19  0.020
 FNQ  plan-2  H1   0.020
 FNQ  plan-2  H2   0.020
 FNQ  plan-2  H23  0.020
 FNQ  plan-2  H24  0.020
 FNQ  plan-2  C29  0.020
 FNQ  plan-3  C19  0.020
 FNQ  plan-3  N5   0.020
 FNQ  plan-3  C23  0.020
 FNQ  plan-3  C25  0.020
 FNQ  plan-3  C26  0.020
 FNQ  plan-3  C28  0.020
 FNQ  plan-3  C29  0.020
 FNQ  plan-3  H25  0.020
 FNQ  plan-3  H26  0.020
 FNQ  plan-3  H27  0.020
 FNQ  plan-3  H22  0.020
 FNQ  plan-4  C2   0.020
 FNQ  plan-4  C3   0.020
 FNQ  plan-4  C4   0.020
 FNQ  plan-4  C5   0.020
 FNQ  plan-4  C6   0.020
 FNQ  plan-4  C1   0.020
 FNQ  plan-4  C    0.020
 FNQ  plan-4  N2   0.020
 FNQ  plan-4  N1   0.020
 FNQ  plan-4  N    0.020
 FNQ  plan-4  N3   0.020
 FNQ  plan-4  H3   0.020
 FNQ  plan-4  H4   0.020
 FNQ  plan-4  H6   0.020
 FNQ  plan-4  H20  0.020
 FNQ  plan-4  O    0.020

