# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 13:12:56 2021
#   Inital geometry file: a 165 line input string
#   Ligand name: (3~{R},6~{R})-6-[(2~{S})-butan-2-yl]-3-(2,3-dihydro-1~{H}-inden-2-yl)-1-[(1~{R})-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxidanylidene-ethyl]piperazine-2,5-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H]1N([C@@H](C(=O)N2CCOCC2)c3coc(C)n3)C(=O)[C@H](NC1=O)C4Cc5ccccc5C4
#
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
 NU2  NU2  (3~{R},6~{R})-6-[(2~{S})-butan-2-yl]-3-(2,3-dihydro-1~{H}-inden-2-yl)-1-[(1~{R})-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxidanylidene-ethyl]piperazine-2,5-dione  ligand  70  36  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NU2
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
 NU2  C10  C  CR15  0  -0.273   -7.6534   3.6347  123.9744
 NU2  C13  C  CH2   0  -0.517   -6.1736   3.2697  123.7248
 NU2  C15  C  C     0   0.551   -7.2954   2.5886  126.2803
 NU2  C17  C  CR56  0   0.101   -6.0490   3.3899  122.2333
 NU2  C20  C  CH1   0  -0.318   -6.5350   0.8633  127.7043
 NU2  C21  C  CH2   0  -0.422   -8.2530  -1.2094  123.6635
 NU2  C22  C  CH3   0  -0.666   -5.9560  -0.5852  124.4906
 NU2  C24  C  CR16  0  -0.325   -4.9003   3.4671  121.4611
 NU2  C26  C  CR5   0   0.136   -6.1002  -0.5610  127.8040
 NU2  C28  C  CR16  0  -0.261   -5.0212   3.5693  120.0787
 NU2  C11  C  CH1   0  -0.171   -8.3141   3.1042  125.2824
 NU2  C12  C  CH1   0  -0.215   -8.0176   0.3118  125.7088
 NU2  C14  C  CH2   0  -0.488   -8.3871   3.2769  122.6695
 NU2  C16  C  CH1   0  -0.254   -7.4045  -0.1329  124.3559
 NU2  C18  C  CR56  0   0.097   -7.3058   3.4064  121.6346
 NU2  C19  C  C     0   0.552   -9.4015   0.8844  125.4739
 NU2  C23  C  C     0   0.561   -7.5057   1.1879  128.8567
 NU2  C25  C  CR16  0  -0.325   -7.4285   3.5058  120.2572
 NU2  C29  C  CR16  0  -0.261   -6.2771   3.5896  119.4810
 NU2  C30  C  CH2   0  -0.280   -7.9011   1.6492  131.1896
 NU2  C31  C  CH2   0  -0.401   -5.6009   1.2325  130.4633
 NU2  C32  C  CR15  0  -0.033   -6.7979  -1.6568  128.1707
 NU2  C33  C  CH2   0  -0.235   -7.0930   2.1761  132.3687
 NU2  C34  C  CH2   0  -0.130   -5.1422   2.5408  131.1008
 NU2  C35  C  CR5   0   0.460   -4.7502  -2.2003  127.8074
 NU2  C36  C  CH3   0  -0.750   -3.5990  -3.1230  127.7120
 NU2  N06  N  NT    0  -0.459   -7.1850   1.2508  126.4535
 NU2  N07  N  NH1   0  -0.633   -9.4156   2.1793  125.1233
 NU2  N08  N  NT    0  -0.453   -6.9961   1.3422  130.0863
 NU2  N09  N  N     0  -0.426   -4.7881  -0.9320  127.5862
 NU2  O01  O  O     0  -0.481   -6.6336   3.3896  126.9211
 NU2  O02  O  O     0  -0.476  -10.4089   0.1978  125.5296
 NU2  O03  O  O     0  -0.483   -8.7029   1.2720  128.6263
 NU2  O04  O  O2    0  -0.487   -6.1393   3.1128  131.9273
 NU2  O05  O  O     0  -0.396   -5.9441  -2.7038  128.1655
 NU2  H1   H  HCR5  0   0.277   -7.6790   4.7236  124.0515
 NU2  H2   H  HCH2  0   0.252   -5.9286   2.2534  124.0443
 NU2  H3   H  HCH2  0   0.267   -5.4935   3.9305  124.2638
 NU2  H4   H  HCH1  0   0.313   -5.6329   1.4694  127.7826
 NU2  H5   H  HCH2  0   0.232   -7.7480  -1.4549  122.7259
 NU2  H6   H  HCH2  0   0.236   -9.2212  -0.7954  123.3755
 NU2  H7   H  HCH3  0   0.238   -5.3142   0.1931  124.9033
 NU2  H8   H  HCH3  0   0.228   -5.8562  -1.4621  125.1278
 NU2  H9   H  HCH3  0   0.242   -5.5635  -0.8446  123.5064
 NU2  H10  H  HCR6  0   0.246   -3.9201   3.4553  121.9229
 NU2  H11  H  HCR6  0   0.252   -4.1332   3.6405  119.4636
 NU2  H12  H  HCH1  0   0.311   -8.7411   3.9750  125.7817
 NU2  H13  H  HCH1  0   0.285   -8.1458  -0.5717  126.3298
 NU2  H14  H  HCH2  0   0.264   -9.2429   3.9283  122.4848
 NU2  H15  H  HCH2  0   0.250   -8.7732   2.2534  122.6813
 NU2  H16  H  HCH1  0   0.240   -7.4083   0.7320  123.6867
 NU2  H17  H  HCR6  0   0.246   -8.4051   3.5228  119.7882
 NU2  H18  H  HCH3  0   0.237   -8.9885  -3.2297  123.8507
 NU2  H19  H  HCH3  0   0.221   -7.5375  -2.9387  124.7945
 NU2  H20  H  HCH3  0   0.223   -9.0945  -2.3168  125.3426
 NU2  H21  H  HCR6  0   0.252   -6.3589   3.6756  118.4050
 NU2  H23  H  HCH2  0   0.246   -8.4673   0.7635  131.4930
 NU2  H24  H  HCH2  0   0.273   -5.4822   0.3927  131.1527
 NU2  H25  H  HCH2  0   0.288   -4.9640   1.0136  129.6116
 NU2  H26  H  HCR5  0   0.316   -7.8214  -1.8435  128.4529
 NU2  H27  H  HCH2  0   0.264   -7.7640   2.6889  133.0577
 NU2  H28  H  HCH2  0   0.223   -6.6269   1.3567  132.9292
 NU2  H29  H  HCH2  0   0.218   -4.2219   2.3538  131.6663
 NU2  H30  H  HCH2  0   0.227   -4.9134   3.2697  130.3197
 NU2  H31  H  HCH3  0   0.271   -2.7031  -2.5601  127.4658
 NU2  H32  H  HCH3  0   0.272   -3.4359  -3.6479  128.6535
 NU2  H33  H  HCH3  0   0.273   -3.7620  -3.8723  126.9366
 NU2  H34  H  HNH1  0   0.406  -10.3227   2.5905  124.9543
 NU2  C27  C  CH3   0  -0.681   -8.4743  -2.4883  124.4630
 NU2  H22  H  HCH2  0   0.253   -8.6175   2.4047  130.8662

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
 NU2  C29  C28  aromatic  1.391  0.020  1.391
 NU2  C29  C25  aromatic  1.391  0.020  1.391
 NU2  C28  C24  aromatic  1.391  0.020  1.391
 NU2  C25  C18  aromatic  1.386  0.020  1.386
 NU2  C24  C17  aromatic  1.386  0.020  1.386
 NU2  C18  C17  aromatic  1.392  0.020  1.392
 NU2  C18  C14  single    1.502  0.020  1.502
 NU2  C17  C13  single    1.502  0.020  1.502
 NU2  C14  C10  single    1.539  0.020  1.539
 NU2  C21  C27  single    1.524  0.020  1.524
 NU2  C21  C16  single    1.536  0.020  1.536
 NU2  C13  C10  single    1.544  0.020  1.544
 NU2  C10  C11  single    1.558  0.020  1.558
 NU2  C16  C22  single    1.523  0.020  1.523
 NU2  C16  C12  single    1.551  0.020  1.551
 NU2  N07  C19  single    1.342  0.020  1.342
 NU2  N07  C11  single    1.447  0.020  1.447
 NU2  O02  C19  double    1.220  0.020  1.220
 NU2  C19  C12  single    1.516  0.020  1.516
 NU2  C11  C15  single    1.516  0.020  1.516
 NU2  C12  N06  single    1.459  0.020  1.459
 NU2  C15  N06  single    1.354  0.020  1.354
 NU2  C15  O01  double    1.221  0.020  1.221
 NU2  N06  C20  single    1.462  0.020  1.462
 NU2  C20  C26  single    1.493  0.020  1.493
 NU2  C20  C23  single    1.541  0.020  1.541
 NU2  C26  N09  aromatic  1.381  0.020  1.381
 NU2  C26  C32  aromatic  1.350  0.020  1.350
 NU2  N09  C35  aromatic  1.288  0.020  1.288
 NU2  C32  O05  aromatic  1.351  0.020  1.351
 NU2  C35  O05  aromatic  1.344  0.020  1.344
 NU2  C35  C36  single    1.478  0.020  1.478
 NU2  O03  C23  double    1.222  0.020  1.222
 NU2  C23  N08  single    1.340  0.020  1.340
 NU2  N08  C31  single    1.449  0.020  1.449
 NU2  N08  C30  single    1.460  0.020  1.460
 NU2  C31  C34  single    1.526  0.020  1.526
 NU2  C34  O04  single    1.416  0.020  1.416
 NU2  C30  C33  single    1.523  0.020  1.523
 NU2  O04  C33  single    1.408  0.020  1.408
 NU2  C10  H1   single    0.970  0.020  1.090
 NU2  C13  H2   single    0.970  0.020  1.090
 NU2  C13  H3   single    0.970  0.020  1.090
 NU2  C20  H4   single    0.970  0.020  1.090
 NU2  C21  H5   single    0.970  0.020  1.090
 NU2  C21  H6   single    0.970  0.020  1.090
 NU2  C22  H7   single    0.970  0.020  1.090
 NU2  C22  H8   single    0.970  0.020  1.090
 NU2  C22  H9   single    0.970  0.020  1.090
 NU2  C24  H10  single    0.930  0.020  1.080
 NU2  C28  H11  single    0.930  0.020  1.080
 NU2  C11  H12  single    0.970  0.020  1.090
 NU2  C12  H13  single    0.970  0.020  1.090
 NU2  C14  H14  single    0.970  0.020  1.090
 NU2  C14  H15  single    0.970  0.020  1.090
 NU2  C16  H16  single    0.970  0.020  1.090
 NU2  C25  H17  single    0.930  0.020  1.080
 NU2  C27  H18  single    0.970  0.020  1.090
 NU2  C27  H19  single    0.970  0.020  1.090
 NU2  C27  H20  single    0.970  0.020  1.090
 NU2  C29  H21  single    0.930  0.020  1.080
 NU2  C30  H22  single    0.970  0.020  1.090
 NU2  C30  H23  single    0.970  0.020  1.090
 NU2  C31  H24  single    0.970  0.020  1.090
 NU2  C31  H25  single    0.970  0.020  1.090
 NU2  C32  H26  single    0.930  0.020  1.080
 NU2  C33  H27  single    0.970  0.020  1.090
 NU2  C33  H28  single    0.970  0.020  1.090
 NU2  C34  H29  single    0.970  0.020  1.090
 NU2  C34  H30  single    0.970  0.020  1.090
 NU2  C36  H31  single    0.970  0.020  1.090
 NU2  C36  H32  single    0.970  0.020  1.090
 NU2  C36  H33  single    0.970  0.020  1.090
 NU2  N07  H34  single    0.860  0.020  1.020

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
 NU2  H1   C10  C14  106.30  3.000
 NU2  H1   C10  C11  105.68  3.000
 NU2  C14  C10  C11  115.49  3.000
 NU2  H1   C10  C13  105.64  3.000
 NU2  C11  C10  C13  117.47  3.000
 NU2  C14  C10  C13  105.36  3.000
 NU2  H3   C13  H2   106.21  3.000
 NU2  H3   C13  C17  112.99  3.000
 NU2  H2   C13  C17  110.25  3.000
 NU2  H3   C13  C10  111.99  3.000
 NU2  H2   C13  C10  112.78  3.000
 NU2  C17  C13  C10  102.77  3.000
 NU2  O01  C15  N06  122.49  3.000
 NU2  O01  C15  C11  119.12  3.000
 NU2  N06  C15  C11  118.36  3.000
 NU2  C18  C17  C24  120.52  3.000
 NU2  C18  C17  C13  110.68  3.000
 NU2  C24  C17  C13  128.79  3.000
 NU2  H4   C20  N06  106.39  3.000
 NU2  H4   C20  C23  110.52  3.000
 NU2  N06  C20  C23  107.69  3.000
 NU2  H4   C20  C26  106.55  3.000
 NU2  C23  C20  C26  109.54  3.000
 NU2  N06  C20  C26  116.08  3.000
 NU2  H6   C21  H5   105.59  3.000
 NU2  H6   C21  C27  109.13  3.000
 NU2  H5   C21  C27  109.18  3.000
 NU2  H6   C21  C16  110.07  3.000
 NU2  H5   C21  C16  106.79  3.000
 NU2  C27  C21  C16  115.59  3.000
 NU2  H9   C22  H8   107.67  3.000
 NU2  H9   C22  H7   107.44  3.000
 NU2  H8   C22  H7   107.43  3.000
 NU2  H9   C22  C16  109.44  3.000
 NU2  H8   C22  C16  112.21  3.000
 NU2  H7   C22  C16  112.42  3.000
 NU2  H10  C24  C28  120.19  3.000
 NU2  H10  C24  C17  120.77  3.000
 NU2  C28  C24  C17  119.05  3.000
 NU2  N09  C26  C32  108.41  3.000
 NU2  C32  C26  C20  129.96  3.000
 NU2  N09  C26  C20  121.51  3.000
 NU2  H11  C28  C29  119.70  3.000
 NU2  H11  C28  C24  119.87  3.000
 NU2  C29  C28  C24  120.42  3.000
 NU2  H12  C11  N07  105.22  3.000
 NU2  H12  C11  C15  103.48  3.000
 NU2  N07  C11  C15  111.49  3.000
 NU2  H12  C11  C10  106.17  3.000
 NU2  C15  C11  C10  112.54  3.000
 NU2  N07  C11  C10  116.61  3.000
 NU2  H13  C12  N06  107.37  3.000
 NU2  H13  C12  C19  106.72  3.000
 NU2  N06  C12  C19  110.91  3.000
 NU2  H13  C12  C16  108.17  3.000
 NU2  N06  C12  C16  113.84  3.000
 NU2  C19  C12  C16  109.52  3.000
 NU2  H15  C14  H14  106.47  3.000
 NU2  H15  C14  C18  110.00  3.000
 NU2  H14  C14  C18  113.35  3.000
 NU2  H15  C14  C10  112.12  3.000
 NU2  H14  C14  C10  112.25  3.000
 NU2  C18  C14  C10  102.76  3.000
 NU2  H16  C16  C12  107.80  3.000
 NU2  H16  C16  C22  106.99  3.000
 NU2  C12  C16  C22  112.58  3.000
 NU2  H16  C16  C21  106.05  3.000
 NU2  C12  C16  C21  112.08  3.000
 NU2  C22  C16  C21  110.92  3.000
 NU2  C25  C18  C14  128.82  3.000
 NU2  C14  C18  C17  110.63  3.000
 NU2  C25  C18  C17  120.53  3.000
 NU2  O02  C19  N07  123.12  3.000
 NU2  O02  C19  C12  122.27  3.000
 NU2  N07  C19  C12  114.49  3.000
 NU2  O03  C23  N08  122.53  3.000
 NU2  N08  C23  C20  118.09  3.000
 NU2  O03  C23  C20  119.37  3.000
 NU2  H17  C25  C29  120.24  3.000
 NU2  H17  C25  C18  120.72  3.000
 NU2  C29  C25  C18  119.04  3.000
 NU2  H21  C29  C25  119.79  3.000
 NU2  H21  C29  C28  119.76  3.000
 NU2  C25  C29  C28  120.44  3.000
 NU2  H23  C30  H22  107.65  3.000
 NU2  H23  C30  N08  111.10  3.000
 NU2  H22  C30  N08  109.20  3.000
 NU2  H23  C30  C33  109.87  3.000
 NU2  H22  C30  C33  109.79  3.000
 NU2  N08  C30  C33  109.20  3.000
 NU2  H25  C31  H24  106.03  3.000
 NU2  H25  C31  N08  112.08  3.000
 NU2  H24  C31  N08  109.07  3.000
 NU2  H25  C31  C34  108.92  3.000
 NU2  H24  C31  C34  111.26  3.000
 NU2  N08  C31  C34  109.46  3.000
 NU2  H26  C32  O05  117.83  3.000
 NU2  H26  C32  C26  134.63  3.000
 NU2  O05  C32  C26  107.54  3.000
 NU2  H28  C33  H27  106.86  3.000
 NU2  H28  C33  O04  111.69  3.000
 NU2  H27  C33  O04  107.59  3.000
 NU2  H28  C33  C30  111.26  3.000
 NU2  H27  C33  C30  108.99  3.000
 NU2  O04  C33  C30  110.29  3.000
 NU2  H30  C34  H29  107.86  3.000
 NU2  H30  C34  O04  107.18  3.000
 NU2  H29  C34  O04  111.04  3.000
 NU2  H30  C34  C31  109.65  3.000
 NU2  H29  C34  C31  108.76  3.000
 NU2  O04  C34  C31  112.25  3.000
 NU2  O05  C35  N09  112.86  3.000
 NU2  O05  C35  C36  118.36  3.000
 NU2  N09  C35  C36  128.79  3.000
 NU2  H33  C36  H32  107.79  3.000
 NU2  H33  C36  H31  108.55  3.000
 NU2  H32  C36  H31  108.77  3.000
 NU2  H33  C36  C35  111.00  3.000
 NU2  H32  C36  C35  111.18  3.000
 NU2  H31  C36  C35  109.47  3.000
 NU2  C12  N06  C20  121.31  3.000
 NU2  C20  N06  C15  114.07  3.000
 NU2  C12  N06  C15  121.61  3.000
 NU2  H34  N07  C19  116.49  3.000
 NU2  H34  N07  C11  116.21  3.000
 NU2  C19  N07  C11  125.46  3.000
 NU2  C31  N08  C30  114.59  3.000
 NU2  C30  N08  C23  118.82  3.000
 NU2  C31  N08  C23  126.59  3.000
 NU2  C35  N09  C26  105.39  3.000
 NU2  C34  O04  C33  113.04  3.000
 NU2  C35  O05  C32  105.79  3.000
 NU2  H20  C27  H19  107.96  3.000
 NU2  H20  C27  H18  106.97  3.000
 NU2  H19  C27  H18  107.15  3.000
 NU2  H20  C27  C21  111.95  3.000
 NU2  H19  C27  C21  112.40  3.000
 NU2  H18  C27  C21  110.15  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
 NU2  CONST_01  C29  C28  C24  C17     0.00   0.0  0
 NU2  CONST_02  C29  C25  C18  C17     0.00   0.0  0
 NU2  CONST_03  C25  C29  C28  C24     0.00   0.0  0
 NU2  CONST_04  C25  C18  C17  C24     0.00   0.0  0
 NU2  CONST_05  O05  C35  N09  C26     0.00   0.0  0
 NU2  CONST_06  C35  O05  C32  C26     0.00   0.0  0
 NU2  CONST_07  C18  C25  C29  C28     0.00   0.0  0
 NU2  CONST_08  C18  C17  C24  C28     0.00   0.0  0
 NU2  CONST_09  C35  N09  C26  C32     0.00   0.0  0
 NU2  CONST_10  N09  C35  O05  C32     0.00   0.0  0
 NU2  CONST_11  O05  C32  C26  N09     0.00   0.0  0
 NU2  CONST_13  C12  N06  C15  C11     0.00   0.0  0
 NU2  CONST_14  C35  N09  C26  C20   180.00   0.0  0
 NU2  CONST_15  O05  C32  C26  C20   180.00   0.0  0
 NU2  CONST_16  C36  C35  N09  C26   180.00   0.0  0
 NU2  CONST_17  C36  C35  O05  C32   180.00   0.0  0
 NU2  CONST_19  O02  C19  N07  C11   180.00   0.0  0
 NU2  CONST_20  O01  C15  N06  C12   180.00   0.0  0
 NU2  CONST_21  H10  C24  C17  C13     0.00   0.0  0
 NU2  CONST_22  H11  C28  C24  C17   180.00   0.0  0
 NU2  CONST_23  H17  C25  C18  C17   180.00   0.0  0
 NU2  CONST_24  H21  C29  C28  C24   180.00   0.0  0
 NU2  CONST_25  H26  C32  O05  C35   180.00   0.0  0
 NU2  CONST_26  H34  N07  C19  C12   180.00   0.0  0
 NU2  CONST_27  C31  N08  C23  C20     0.00   0.0  0
 NU2  CONST_28  C30  N08  C23  C20   180.00   0.0  0
 NU2  CONST_29  O03  C23  N08  C30     0.00   0.0  0
 NU2  CONST_30  O03  C23  N08  C31   180.00   0.0  0
 NU2  Var_01    C25  C18  C14  C10  -163.69  30.0  1
 NU2  Var_02    C24  C17  C13  C10   164.44  30.0  1
 NU2  Var_03    C34  C31  N08  C30   -58.46  30.0  1
 NU2  Var_04    C33  C30  N08  C31    16.67  30.0  1
 NU2  Var_05    O04  C34  C31  N08    38.52  30.0  1
 NU2  Var_06    O04  C33  C30  N08    44.56  30.0  1
 NU2  Var_07    H29  C34  O04  C33  -100.26  30.0  1
 NU2  Var_08    H27  C33  O04  C34   175.43  30.0  1
 NU2  Var_09    H31  C36  C35  N09     3.23  30.0  2
 NU2  Var_10    H18  C27  C21  C16  -173.70  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
 NU2  chir_01  C10  C14  C13  C11  positiv
 NU2  chir_02  C20  N06  C26  C23  positiv
 NU2  chir_03  C11  N07  C10  C15  positiv
 NU2  chir_04  C12  N06  C19  C16  negativ
 NU2  chir_05  C16  C12  C22  C21  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
 NU2  plan-1  C20  0.020
 NU2  plan-1  C26  0.020
 NU2  plan-1  C32  0.020
 NU2  plan-1  C35  0.020
 NU2  plan-1  C36  0.020
 NU2  plan-1  N09  0.020
 NU2  plan-1  O05  0.020
 NU2  plan-1  H26  0.020
 NU2  plan-2  C13  0.020
 NU2  plan-2  C17  0.020
 NU2  plan-2  C24  0.020
 NU2  plan-2  C28  0.020
 NU2  plan-2  C14  0.020
 NU2  plan-2  C18  0.020
 NU2  plan-2  C25  0.020
 NU2  plan-2  C29  0.020
 NU2  plan-2  H10  0.020
 NU2  plan-2  H11  0.020
 NU2  plan-2  H17  0.020
 NU2  plan-2  H21  0.020
 NU2  plan-3  C20  0.020
 NU2  plan-3  C23  0.020
 NU2  plan-3  C30  0.020
 NU2  plan-3  C31  0.020
 NU2  plan-3  N08  0.020
 NU2  plan-3  O03  0.020
 NU2  plan-4  C15  0.020
 NU2  plan-4  C20  0.020
 NU2  plan-4  C11  0.020
 NU2  plan-4  C12  0.020
 NU2  plan-4  N06  0.020
 NU2  plan-4  O01  0.020
 NU2  plan-5  C11  0.020
 NU2  plan-5  C12  0.020
 NU2  plan-5  C19  0.020
 NU2  plan-5  N07  0.020
 NU2  plan-5  O02  0.020
 NU2  plan-5  H34  0.020

