# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 13 13:24:08 2020
#   Inital geometry file: a 187 line input string
#   Ligand name: N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=C)C(=O)c1ccc(OCC(=O)NCCCCNC(=O)COc2ccc(c(Cl)c2Cl)C(=O)C(=C)CC)c(Cl)c1Cl
#
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
 NNE  NNE  N,N'-(butane-1,4-diyl)bis{2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetamide}  ligand  74  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NNE
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
 NNE  CAM  C   C2    0  -0.523   14.1277  -1.1254  -0.0697
 NNE  CAK  C   C     0   0.041   12.8507  -1.1526  -0.4492
 NNE  CAL  C   CH2   0  -0.505   12.4236  -1.0387  -1.8869
 NNE  CAN  C   CH3   0  -0.657   11.9002  -2.3653  -2.4345
 NNE  CAJ  C   C     0   0.324   11.8092  -1.3854   0.5925
 NNE  OAA  O   O     0  -0.370   12.0253  -2.0502   1.5825
 NNE  CAD  C   CR6   0   0.016   10.4321  -0.8406   0.3744
 NNE  CAI  C   CR6   0  -0.041   10.1659   0.5086   0.1508
 NNE  CL1  CL  CL    0  -0.068   11.4578   1.6463   0.1354
 NNE  CAH  C   CR6   0  -0.123    8.8659   0.9600  -0.0156
 NNE  CL2  CL  CL    0  -0.064    8.5316   2.6241  -0.2684
 NNE  CAE  C   CR16  0  -0.269    9.3568  -1.7151   0.4527
 NNE  CAF  C   CR16  0  -0.381    8.0540  -1.2856   0.2705
 NNE  CAG  C   CR6   0   0.478    7.7924   0.0595   0.0336
 NNE  OAW  O   O2    0  -0.437    6.5805   0.5841  -0.1455
 NNE  CAT  C   CH2   0  -0.312    5.4589  -0.2656  -0.0789
 NNE  CAU  C   C     0   0.518    4.2319   0.5922  -0.3504
 NNE  OBA  O   O     0  -0.475    4.3026   1.6404  -0.9665
 NNE  NAV  N   NH1   0  -0.644    3.0933   0.0582   0.1080
 NNE  CAX  C   CH2   0  -0.242    1.7946   0.6757  -0.0649
 NNE  CAY  C   CH2   0  -0.465    0.6878  -0.3663  -0.0513
 NNE  CAS  C   CH2   0  -0.471   -0.6857   0.2822  -0.1577
 NNE  CAR  C   CH2   0  -0.239   -1.7968  -0.7547  -0.1513
 NNE  NAQ  N   NH1   0  -0.644   -3.0945  -0.1157  -0.2339
 NNE  CAP  C   C     0   0.520   -4.2260  -0.6962   0.1808
 NNE  OAZ  O   O     0  -0.476   -4.2929  -1.8259   0.6319
 NNE  CAO  C   CH2   0  -0.311   -5.4426   0.2146   0.1122
 NNE  OBH  O   O2    0  -0.437   -6.5753  -0.6142  -0.0059
 NNE  CBE  C   CR6   0   0.479   -7.7868  -0.0719   0.1134
 NNE  CBD  C   CR6   0  -0.123   -8.8669  -0.9644   0.0626
 NNE  CL3  CL  CL    0  -0.064   -8.5411  -2.6388  -0.1232
 NNE  CBC  C   CR6   0  -0.041  -10.1668  -0.4969   0.1766
 NNE  CL4  CL  CL    0  -0.068  -11.4682  -1.6239   0.1640
 NNE  CBF  C   CR16  0  -0.382   -8.0429   1.2837   0.2883
 NNE  CBG  C   CR16  0  -0.268   -9.3461   1.7294   0.4222
 NNE  CBB  C   CR6   0   0.017  -10.4266   0.8610   0.3486
 NNE  CBI  C   C     0   0.324  -11.8036   1.4226   0.5202
 NNE  OBL  O   O     0  -0.369  -12.0351   2.1147   1.4877
 NNE  CBJ  C   C     0   0.041  -12.8241   1.1698  -0.5372
 NNE  CBK  C   CH2   0  -0.505  -12.3673   1.0052  -1.9606
 NNE  CBN  C   CH3   0  -0.657  -11.8085   2.3049  -2.5368
 NNE  CBM  C   C2    0  -0.524  -14.1095   1.1691  -0.1856
 NNE  H1   H   H     0   0.258   14.9210  -0.9719  -0.7899
 NNE  H2   H   H     0   0.261   14.4247  -1.2329   0.9652
 NNE  H5   H   HCH2  0   0.242   11.6566  -0.2709  -2.0086
 NNE  H6   H   HCH2  0   0.251   13.2780  -0.7098  -2.4807
 NNE  H7   H   HCH3  0   0.222   11.0253  -2.7149  -1.8842
 NNE  H8   H   HCH3  0   0.240   11.6069  -2.2610  -3.4791
 NNE  H9   H   HCH3  0   0.231   12.6631  -3.1415  -2.3736
 NNE  H10  H   HCR6  0   0.287    9.5384  -2.7652   0.6394
 NNE  H11  H   HCR6  0   0.305    7.2542  -2.0102   0.3216
 NNE  H12  H   HCH2  0   0.279    5.5119  -1.0536  -0.8395
 NNE  H13  H   HCH2  0   0.266    5.3894  -0.7518   0.8995
 NNE  H14  H   HNH1  0   0.404    3.1420  -0.7622   0.6924
 NNE  H15  H   HCH2  0   0.236    1.6200   1.4142   0.7243
 NNE  H16  H   HCH2  0   0.244    1.7870   1.2144  -1.0128
 NNE  H17  H   HCH2  0   0.239    0.8365  -1.0674  -0.8774
 NNE  H18  H   HCH2  0   0.234    0.7420  -0.9505   0.8733
 NNE  H19  H   HCH2  0   0.239   -0.8325   0.9752   0.6756
 NNE  H20  H   HCH2  0   0.236   -0.7410   0.8761  -1.0760
 NNE  H21  H   HCH2  0   0.237   -1.6618  -1.4534  -0.9829
 NNE  H22  H   HCH2  0   0.242   -1.7525  -1.3412   0.7677
 NNE  H23  H   HNH1  0   0.406   -3.1432   0.7860  -0.6825
 NNE  H24  H   HCH2  0   0.277   -5.4730   0.8030   1.0368
 NNE  H25  H   HCH2  0   0.265   -5.3735   0.9132  -0.7277
 NNE  H26  H   HCR6  0   0.303   -7.2398   2.0057   0.3240
 NNE  H27  H   HCR6  0   0.287   -9.5230   2.7872   0.5653
 NNE  H29  H   HCH2  0   0.242  -11.6118   0.2210  -2.0424
 NNE  H30  H   HCH2  0   0.251  -13.2144   0.6731  -2.5631
 NNE  H31  H   HCH3  0   0.231  -12.5559   3.0980  -2.5114
 NNE  H32  H   HCH3  0   0.222  -10.9353   2.6522  -1.9824
 NNE  H33  H   HCH3  0   0.240  -11.5006   2.1648  -3.5729
 NNE  H34  H   H     0   0.258  -14.8889   1.0023  -0.9181
 NNE  H35  H   H     0   0.261  -14.4277   1.3118   0.8387

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
 NNE  CAN  CAL  single    1.528  0.020  1.528
 NNE  CAL  CAK  single    1.504  0.020  1.504
 NNE  CAK  CAM  double    1.332  0.020  1.332
 NNE  CAK  CAJ  single    1.491  0.020  1.491
 NNE  CL1  CAI  single    1.721  0.020  1.721
 NNE  OAA  CAJ  double    1.212  0.020  1.212
 NNE  CAJ  CAD  single    1.497  0.020  1.497
 NNE  CAI  CAD  aromatic  1.393  0.020  1.393
 NNE  CAI  CAH  aromatic  1.386  0.020  1.386
 NNE  CAD  CAE  aromatic  1.388  0.020  1.388
 NNE  CL2  CAH  single    1.716  0.020  1.716
 NNE  CAE  CAF  aromatic  1.384  0.020  1.384
 NNE  CAH  CAG  aromatic  1.402  0.020  1.402
 NNE  CAF  CAG  aromatic  1.391  0.020  1.391
 NNE  CAG  OAW  single    1.333  0.020  1.333
 NNE  OAW  CAT  single    1.409  0.020  1.409
 NNE  OAZ  CAP  double    1.218  0.020  1.218
 NNE  CAT  CAU  single    1.522  0.020  1.522
 NNE  CAR  CAS  single    1.520  0.020  1.520
 NNE  CAR  NAQ  single    1.449  0.020  1.449
 NNE  CAS  CAY  single    1.523  0.020  1.523
 NNE  NAV  CAU  single    1.339  0.020  1.339
 NNE  NAV  CAX  single    1.448  0.020  1.448
 NNE  CAP  NAQ  single    1.338  0.020  1.338
 NNE  CAP  CAO  single    1.521  0.020  1.521
 NNE  CAU  OBA  double    1.218  0.020  1.218
 NNE  CAY  CAX  single    1.520  0.020  1.520
 NNE  CAO  OBH  single    1.408  0.020  1.408
 NNE  OBH  CBE  single    1.333  0.020  1.333
 NNE  CBE  CBF  aromatic  1.391  0.020  1.391
 NNE  CBE  CBD  aromatic  1.402  0.020  1.402
 NNE  CBF  CBG  aromatic  1.384  0.020  1.384
 NNE  CBG  CBB  aromatic  1.388  0.020  1.388
 NNE  CL3  CBD  single    1.716  0.020  1.716
 NNE  CBD  CBC  aromatic  1.386  0.020  1.386
 NNE  CBB  CBC  aromatic  1.393  0.020  1.393
 NNE  CBB  CBI  single    1.497  0.020  1.497
 NNE  CBC  CL4  single    1.722  0.020  1.722
 NNE  CBI  OBL  double    1.212  0.020  1.212
 NNE  CBI  CBJ  single    1.491  0.020  1.491
 NNE  CBM  CBJ  double    1.333  0.020  1.333
 NNE  CBJ  CBK  single    1.504  0.020  1.504
 NNE  CBK  CBN  single    1.528  0.020  1.528
 NNE  CAM  H1   single    0.930  0.020  1.080
 NNE  CAM  H2   single    0.930  0.020  1.080
 NNE  CAL  H5   single    0.970  0.020  1.090
 NNE  CAL  H6   single    0.970  0.020  1.090
 NNE  CAN  H7   single    0.970  0.020  1.090
 NNE  CAN  H8   single    0.970  0.020  1.090
 NNE  CAN  H9   single    0.970  0.020  1.090
 NNE  CAE  H10  single    0.930  0.020  1.080
 NNE  CAF  H11  single    0.930  0.020  1.080
 NNE  CAT  H12  single    0.970  0.020  1.090
 NNE  CAT  H13  single    0.970  0.020  1.090
 NNE  NAV  H14  single    0.860  0.020  1.020
 NNE  CAX  H15  single    0.970  0.020  1.090
 NNE  CAX  H16  single    0.970  0.020  1.090
 NNE  CAY  H17  single    0.970  0.020  1.090
 NNE  CAY  H18  single    0.970  0.020  1.090
 NNE  CAS  H19  single    0.970  0.020  1.090
 NNE  CAS  H20  single    0.970  0.020  1.090
 NNE  CAR  H21  single    0.970  0.020  1.090
 NNE  CAR  H22  single    0.970  0.020  1.090
 NNE  NAQ  H23  single    0.860  0.020  1.020
 NNE  CAO  H24  single    0.970  0.020  1.090
 NNE  CAO  H25  single    0.970  0.020  1.090
 NNE  CBF  H26  single    0.930  0.020  1.080
 NNE  CBG  H27  single    0.930  0.020  1.080
 NNE  CBK  H29  single    0.970  0.020  1.090
 NNE  CBK  H30  single    0.970  0.020  1.090
 NNE  CBN  H31  single    0.970  0.020  1.090
 NNE  CBN  H32  single    0.970  0.020  1.090
 NNE  CBN  H33  single    0.970  0.020  1.090
 NNE  CBM  H34  single    0.930  0.020  1.080
 NNE  CBM  H35  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
 NNE  H2   CAM  H1   116.70  3.000
 NNE  H2   CAM  CAK  122.24  3.000
 NNE  H1   CAM  CAK  121.05  3.000
 NNE  CAJ  CAK  CAL  118.76  3.000
 NNE  CAJ  CAK  CAM  118.26  3.000
 NNE  CAL  CAK  CAM  122.88  3.000
 NNE  H6   CAL  H5   106.10  3.000
 NNE  H6   CAL  CAN  109.56  3.000
 NNE  H5   CAL  CAN  109.27  3.000
 NNE  H6   CAL  CAK  108.70  3.000
 NNE  H5   CAL  CAK  111.06  3.000
 NNE  CAN  CAL  CAK  111.97  3.000
 NNE  H9   CAN  H8   108.06  3.000
 NNE  H9   CAN  H7   107.75  3.000
 NNE  H8   CAN  H7   107.35  3.000
 NNE  H9   CAN  CAL  111.01  3.000
 NNE  H8   CAN  CAL  110.65  3.000
 NNE  H7   CAN  CAL  111.85  3.000
 NNE  CAD  CAJ  OAA  118.86  3.000
 NNE  CAD  CAJ  CAK  118.94  3.000
 NNE  OAA  CAJ  CAK  122.12  3.000
 NNE  CAE  CAD  CAI  118.10  3.000
 NNE  CAE  CAD  CAJ  118.37  3.000
 NNE  CAI  CAD  CAJ  123.48  3.000
 NNE  CAH  CAI  CL1  119.17  3.000
 NNE  CAH  CAI  CAD  120.92  3.000
 NNE  CL1  CAI  CAD  119.87  3.000
 NNE  CAG  CAH  CL2  118.61  3.000
 NNE  CAG  CAH  CAI  120.31  3.000
 NNE  CL2  CAH  CAI  121.08  3.000
 NNE  H10  CAE  CAF  118.82  3.000
 NNE  H10  CAE  CAD  119.41  3.000
 NNE  CAF  CAE  CAD  121.76  3.000
 NNE  H11  CAF  CAG  121.16  3.000
 NNE  H11  CAF  CAE  118.85  3.000
 NNE  CAG  CAF  CAE  119.98  3.000
 NNE  OAW  CAG  CAF  125.08  3.000
 NNE  OAW  CAG  CAH  116.02  3.000
 NNE  CAF  CAG  CAH  118.90  3.000
 NNE  CAT  OAW  CAG  118.71  3.000
 NNE  H13  CAT  H12  107.68  3.000
 NNE  H13  CAT  CAU  111.02  3.000
 NNE  H12  CAT  CAU  108.69  3.000
 NNE  H13  CAT  OAW  111.14  3.000
 NNE  H12  CAT  OAW  111.24  3.000
 NNE  CAU  CAT  OAW  107.08  3.000
 NNE  NAV  CAU  OBA  124.47  3.000
 NNE  OBA  CAU  CAT  121.91  3.000
 NNE  NAV  CAU  CAT  113.57  3.000
 NNE  H14  NAV  CAX  117.35  3.000
 NNE  H14  NAV  CAU  118.81  3.000
 NNE  CAX  NAV  CAU  123.49  3.000
 NNE  H16  CAX  H15  106.99  3.000
 NNE  H16  CAX  CAY  109.96  3.000
 NNE  H15  CAX  CAY  109.86  3.000
 NNE  H16  CAX  NAV  108.71  3.000
 NNE  H15  CAX  NAV  110.15  3.000
 NNE  CAY  CAX  NAV  111.07  3.000
 NNE  H18  CAY  H17  106.80  3.000
 NNE  H18  CAY  CAS  109.32  3.000
 NNE  H17  CAY  CAS  110.05  3.000
 NNE  H18  CAY  CAX  109.70  3.000
 NNE  H17  CAY  CAX  109.49  3.000
 NNE  CAS  CAY  CAX  111.36  3.000
 NNE  H20  CAS  H19  106.77  3.000
 NNE  H20  CAS  CAR  109.68  3.000
 NNE  H19  CAS  CAR  109.33  3.000
 NNE  H20  CAS  CAY  109.58  3.000
 NNE  H19  CAS  CAY  109.74  3.000
 NNE  CAR  CAS  CAY  111.63  3.000
 NNE  H22  CAR  H21  106.97  3.000
 NNE  H22  CAR  NAQ  108.76  3.000
 NNE  H21  CAR  NAQ  110.41  3.000
 NNE  H22  CAR  CAS  109.92  3.000
 NNE  H21  CAR  CAS  110.00  3.000
 NNE  NAQ  CAR  CAS  110.71  3.000
 NNE  H23  NAQ  CAP  119.02  3.000
 NNE  H23  NAQ  CAR  117.59  3.000
 NNE  CAP  NAQ  CAR  123.27  3.000
 NNE  CAO  CAP  OAZ  121.87  3.000
 NNE  CAO  CAP  NAQ  113.75  3.000
 NNE  OAZ  CAP  NAQ  124.31  3.000
 NNE  H25  CAO  H24  107.83  3.000
 NNE  H25  CAO  OBH  111.22  3.000
 NNE  H24  CAO  OBH  111.36  3.000
 NNE  H25  CAO  CAP  111.48  3.000
 NNE  H24  CAO  CAP  107.79  3.000
 NNE  OBH  CAO  CAP  107.13  3.000
 NNE  CBE  OBH  CAO  118.96  3.000
 NNE  CBF  CBE  CBD  118.89  3.000
 NNE  CBD  CBE  OBH  115.98  3.000
 NNE  CBF  CBE  OBH  125.13  3.000
 NNE  CBC  CBD  CL3  121.07  3.000
 NNE  CBC  CBD  CBE  120.32  3.000
 NNE  CL3  CBD  CBE  118.61  3.000
 NNE  CBB  CBC  CL4  119.87  3.000
 NNE  CL4  CBC  CBD  119.18  3.000
 NNE  CBB  CBC  CBD  120.91  3.000
 NNE  H26  CBF  CBG  118.79  3.000
 NNE  H26  CBF  CBE  121.24  3.000
 NNE  CBG  CBF  CBE  119.98  3.000
 NNE  H27  CBG  CBB  119.43  3.000
 NNE  H27  CBG  CBF  118.80  3.000
 NNE  CBB  CBG  CBF  121.76  3.000
 NNE  CBI  CBB  CBG  118.38  3.000
 NNE  CBI  CBB  CBC  123.45  3.000
 NNE  CBG  CBB  CBC  118.11  3.000
 NNE  CBJ  CBI  OBL  122.16  3.000
 NNE  CBJ  CBI  CBB  118.99  3.000
 NNE  OBL  CBI  CBB  118.78  3.000
 NNE  CBM  CBJ  CBK  122.86  3.000
 NNE  CBK  CBJ  CBI  118.81  3.000
 NNE  CBM  CBJ  CBI  118.24  3.000
 NNE  H30  CBK  H29  106.09  3.000
 NNE  H30  CBK  CBN  109.55  3.000
 NNE  H29  CBK  CBN  109.25  3.000
 NNE  H30  CBK  CBJ  108.67  3.000
 NNE  H29  CBK  CBJ  111.08  3.000
 NNE  CBN  CBK  CBJ  112.03  3.000
 NNE  H33  CBN  H32  107.33  3.000
 NNE  H33  CBN  H31  108.02  3.000
 NNE  H32  CBN  H31  107.78  3.000
 NNE  H33  CBN  CBK  110.64  3.000
 NNE  H32  CBN  CBK  111.83  3.000
 NNE  H31  CBN  CBK  111.07  3.000
 NNE  H35  CBM  H34  116.69  3.000
 NNE  H35  CBM  CBJ  122.23  3.000
 NNE  H34  CBM  CBJ  121.07  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
 NNE  CONST_01  CAG  CAH  CAI  CAD     0.00   0.0  0
 NNE  CONST_02  CAG  CAF  CAE  CAD     0.00   0.0  0
 NNE  CONST_03  CAF  CAE  CAD  CAI     0.00   0.0  0
 NNE  CONST_04  CAF  CAG  CAH  CAI     0.00   0.0  0
 NNE  CONST_05  CAE  CAD  CAI  CAH     0.00   0.0  0
 NNE  CONST_06  CAE  CAF  CAG  CAH     0.00   0.0  0
 NNE  CONST_07  CBB  CBG  CBF  CBE     0.00   0.0  0
 NNE  CONST_08  CBB  CBC  CBD  CBE     0.00   0.0  0
 NNE  CONST_09  CBG  CBF  CBE  CBD     0.00   0.0  0
 NNE  CONST_10  CBG  CBB  CBC  CBD     0.00   0.0  0
 NNE  CONST_11  CBF  CBE  CBD  CBC     0.00   0.0  0
 NNE  CONST_12  CBF  CBG  CBB  CBC     0.00   0.0  0
 NNE  CONST_13  CAH  CAI  CAD  CAJ   180.00   0.0  0
 NNE  CONST_14  CAF  CAE  CAD  CAJ   180.00   0.0  0
 NNE  CONST_15  CL2  CAH  CAI  CAD   180.00   0.0  0
 NNE  CONST_16  OAW  CAG  CAH  CAI   180.00   0.0  0
 NNE  CONST_17  CAE  CAD  CAI  CL1   180.00   0.0  0
 NNE  CONST_18  CAG  CAH  CAI  CL1   180.00   0.0  0
 NNE  CONST_19  CAF  CAG  CAH  CL2   180.00   0.0  0
 NNE  CONST_20  OAW  CAG  CAF  CAE   180.00   0.0  0
 NNE  CONST_21  CBG  CBF  CBE  OBH   180.00   0.0  0
 NNE  CONST_22  CBC  CBD  CBE  OBH   180.00   0.0  0
 NNE  CONST_23  CL4  CBC  CBD  CBE   180.00   0.0  0
 NNE  CONST_24  CBI  CBB  CBC  CBD   180.00   0.0  0
 NNE  CONST_25  CBF  CBE  CBD  CL3   180.00   0.0  0
 NNE  CONST_26  CBB  CBC  CBD  CL3   180.00   0.0  0
 NNE  CONST_27  CBG  CBB  CBC  CL4   180.00   0.0  0
 NNE  CONST_28  CBI  CBB  CBG  CBF   180.00   0.0  0
 NNE  CONST_29  H11  CAF  CAE  CAD   180.00   0.0  0
 NNE  CONST_30  H10  CAE  CAD  CAI   180.00   0.0  0
 NNE  CONST_31  H27  CBG  CBF  CBE   180.00   0.0  0
 NNE  CONST_32  H26  CBF  CBE  CBD   180.00   0.0  0
 NNE  CONST_33  CAX  NAV  CAU  CAT   180.00   0.0  0
 NNE  CONST_34  CAX  NAV  CAU  OBA     0.00   0.0  0
 NNE  CONST_35  OAZ  CAP  NAQ  CAR     0.00   0.0  0
 NNE  CONST_36  CAO  CAP  NAQ  CAR   180.00   0.0  0
 NNE  CONST_37  H14  NAV  CAU  CAT     0.00   0.0  0
 NNE  CONST_38  H23  NAQ  CAP  OAZ   180.00   0.0  0
 NNE  Var_01    CAI  CAD  CAJ  CAK   -57.07  30.0  2
 NNE  Var_02    CBF  CBE  OBH  CAO     3.16  30.0  2
 NNE  Var_03    OBL  CBI  CBB  CBC   125.58  30.0  2
 NNE  Var_04    CAD  CAJ  CAK  CAM   152.97  30.0  2
 NNE  Var_05    CAU  CAT  OAW  CAG  -178.71  30.0  3
 NNE  Var_06    CBM  CBJ  CBI  CBB   153.23  30.0  2
 NNE  Var_07    H24  CAO  OBH  CBE    52.56  30.0  1
 NNE  Var_08    CAN  CAL  CAK  CAM   108.33  30.0  2
 NNE  Var_09    NAV  CAU  CAT  OAW  -158.76  30.0  3
 NNE  Var_10    CAY  CAX  NAV  CAU   153.66  30.0  3
 NNE  Var_11    CAS  CAY  CAX  NAV   176.95  30.0  1
 NNE  Var_12    CAR  CAS  CAY  CAX   179.73  30.0  1
 NNE  Var_13    NAQ  CAR  CAS  CAY   179.18  30.0  1
 NNE  Var_14    CAP  NAQ  CAR  CAS  -157.36  30.0  3
 NNE  Var_15    OBH  CAO  CAP  NAQ   154.73  30.0  3
 NNE  Var_16    CBN  CBK  CBJ  CBI   -67.73  30.0  3
 NNE  Var_17    H1   CAM  CAK  CAL     2.89   0.0  2
 NNE  Var_18    H34  CBM  CBJ  CBI   179.26   0.0  2
 NNE  Var_19    H7   CAN  CAL  CAK    60.95  30.0  3
 NNE  Var_20    H31  CBN  CBK  CBJ   -59.06  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
 NNE  plan-1  CAJ  0.020
 NNE  plan-1  CAD  0.020
 NNE  plan-1  CAI  0.020
 NNE  plan-1  CL1  0.020
 NNE  plan-1  CAH  0.020
 NNE  plan-1  CL2  0.020
 NNE  plan-1  CAE  0.020
 NNE  plan-1  CAF  0.020
 NNE  plan-1  CAG  0.020
 NNE  plan-1  OAW  0.020
 NNE  plan-1  H10  0.020
 NNE  plan-1  H11  0.020
 NNE  plan-2  CBI  0.020
 NNE  plan-2  CBJ  0.020
 NNE  plan-2  CBK  0.020
 NNE  plan-2  CBM  0.020
 NNE  plan-2  H34  0.020
 NNE  plan-2  H35  0.020
 NNE  plan-3  OBH  0.020
 NNE  plan-3  CBE  0.020
 NNE  plan-3  CBD  0.020
 NNE  plan-3  CL3  0.020
 NNE  plan-3  CBC  0.020
 NNE  plan-3  CL4  0.020
 NNE  plan-3  CBF  0.020
 NNE  plan-3  CBG  0.020
 NNE  plan-3  CBB  0.020
 NNE  plan-3  CBI  0.020
 NNE  plan-3  H26  0.020
 NNE  plan-3  H27  0.020
 NNE  plan-4  CAT  0.020
 NNE  plan-4  CAU  0.020
 NNE  plan-4  OBA  0.020
 NNE  plan-4  NAV  0.020
 NNE  plan-4  CAX  0.020
 NNE  plan-4  H14  0.020
 NNE  plan-5  CAR  0.020
 NNE  plan-5  NAQ  0.020
 NNE  plan-5  CAP  0.020
 NNE  plan-5  OAZ  0.020
 NNE  plan-5  CAO  0.020
 NNE  plan-5  H23  0.020
 NNE  plan-6  CAK  0.020
 NNE  plan-6  CAJ  0.020
 NNE  plan-6  OAA  0.020
 NNE  plan-6  CAD  0.020
 NNE  plan-7  CBB  0.020
 NNE  plan-7  CBI  0.020
 NNE  plan-7  OBL  0.020
 NNE  plan-7  CBJ  0.020
 NNE  plan-8  CAM  0.020
 NNE  plan-8  CAK  0.020
 NNE  plan-8  CAL  0.020
 NNE  plan-8  CAJ  0.020
 NNE  plan-8  H1   0.020
 NNE  plan-8  H2   0.020

