# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 08:03:16 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5
#
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
 0YU  0YU  N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide  ligand  58  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0YU
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
 0YU  NAU  N  NR15   0  -0.635   -9.3597   2.6381   0.3020
 0YU  CAQ  C  CR15   0  -0.104  -10.6922   2.6826   0.0218
 0YU  CAS  C  CR15   0  -0.211  -10.9550   1.5205  -0.6475
 0YU  NAY  N  N      0  -0.454   -9.8169   0.7837  -0.7743
 0YU  CBC  C  CR5    0   0.459   -8.8648   1.4791  -0.1925
 0YU  CBG  C  CR6    0   0.038   -7.4688   1.0686  -0.0887
 0YU  CAL  C  CR16   0  -0.295   -6.5106   1.8287   0.5825
 0YU  CAH  C  CR16   0  -0.328   -5.1979   1.4064   0.6578
 0YU  CAK  C  CR16   0  -0.288   -7.0572  -0.1267  -0.6757
 0YU  CAG  C  CR16   0  -0.293   -5.7450  -0.5615  -0.6070
 0YU  CBE  C  CR6    0   0.371   -4.7950   0.2094   0.0647
 0YU  NAW  N  NH1    0  -0.724   -3.4417  -0.1255   0.1808
 0YU  CBA  C  C      0   0.504   -2.8091  -1.2470  -0.2202
 0YU  OAB  O  O      0  -0.433   -3.3199  -2.2021  -0.7687
 0YU  CBI  C  CR6    0  -0.068   -1.3200  -1.2013  -0.0113
 0YU  CBJ  C  CR6    0   0.270   -0.6363  -2.1044   0.7976
 0YU  CAO  C  CR16   0  -0.287    0.7420  -2.1547   0.8433
 0YU  NBK  N  N      1   0.330   -1.3846  -3.0009   1.6672
 0YU  OAD  O  O      0  -0.359   -0.8692  -4.0442   1.9824
 0YU  OAC  O  O     -1  -0.367   -2.4742  -2.6326   2.0356
 0YU  CAN  C  CR16   0  -0.235   -0.5703  -0.3225  -0.7773
 0YU  CAM  C  CR16   0  -0.257    0.8159  -0.3384  -0.7233
 0YU  CBH  C  CR6    0  -0.048    1.4797  -1.2492   0.0890
 0YU  CAZ  C  C      0   0.548    2.9725  -1.3435   0.1565
 0YU  OAA  O  O      0  -0.445    3.5181  -2.4065   0.3825
 0YU  NAV  N  NH1    0  -0.760    3.6216  -0.1709  -0.0406
 0YU  CBD  C  CR6    0   0.384    4.9988   0.0644  -0.0673
 0YU  CAF  C  CR16   0  -0.336    5.4127   1.3888   0.0792
 0YU  CAJ  C  CR16   0  -0.283    6.7545   1.7171   0.0421
 0YU  CAE  C  CR16   0  -0.290    5.9603  -0.9300  -0.2612
 0YU  CAI  C  CR16   0  -0.275    7.3003  -0.5866  -0.3014
 0YU  CBF  C  CR6    0   0.029    7.7212   0.7311  -0.1435
 0YU  CBB  C  CR5    0   0.425    9.1533   1.0587  -0.1901
 0YU  NAX  N  N      0  -0.455   10.0370   0.2878  -0.6968
 0YU  CAR  C  CH2    0  -0.346   11.3145   0.9812  -0.5814
 0YU  CAP  C  CH2    0  -0.311   11.0557   2.1742   0.3578
 0YU  NAT  N  NR15   0  -0.668    9.6021   2.2691   0.2886
 0YU  H1   H  HNR5   0   0.423   -8.8517   3.3587   0.7893
 0YU  H2   H  HCR5   0   0.287  -11.3152   3.5099   0.3153
 0YU  H3   H  HCR5   0   0.251  -11.9010   1.1819  -1.0402
 0YU  H5   H  HCR6   0   0.250   -6.7688   2.7645   1.0616
 0YU  H6   H  HCR6   0   0.278   -4.4760   2.0153   1.1885
 0YU  H7   H  HCR6   0   0.257   -7.7798  -0.7342  -1.2040
 0YU  H8   H  HCR6   0   0.286   -5.4784  -1.4922  -1.0792
 0YU  H9   H  HNH1   0   0.429   -2.8762   0.5547   0.6685
 0YU  H10  H  HCR6   0   0.307    1.2457  -2.8692   1.4795
 0YU  H11  H  HCR6   0   0.300   -1.0677   0.3730  -1.4403
 0YU  H12  H  HCR6   0   0.291    1.3627   0.3532  -1.3509
 0YU  H13  H  HNH1   0   0.429    3.0554   0.6639  -0.0603
 0YU  H14  H  HCR6   0   0.278    4.6771   2.1716   0.2198
 0YU  H15  H  HCR6   0   0.262    7.0369   2.7567   0.1472
 0YU  H16  H  HCR6   0   0.282    5.6806  -1.9628  -0.3875
 0YU  H17  H  HCR6   0   0.259    8.0371  -1.3640  -0.4536
 0YU  H21  H  HCH2   0   0.235   12.0946   0.3143  -0.2106
 0YU  H22  H  HCH2   0   0.232   11.6347   1.3209  -1.5719
 0YU  H23  H  HCH2   0   0.236   11.3878   1.9674   1.3794
 0YU  H24  H  HCH2   0   0.240   11.5390   3.0917   0.0234
 0YU  H25  H  HNR5   0   0.387    9.1266   2.6620   1.0869

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
 0YU  CAP  CAR  single    1.540  0.020  1.540
 0YU  CAP  NAT  single    1.458  0.020  1.458
 0YU  CAI  CAE  aromatic  1.384  0.020  1.384
 0YU  CAI  CBF  aromatic  1.392  0.020  1.392
 0YU  CAE  CBD  aromatic  1.397  0.020  1.397
 0YU  CAR  NAX  single    1.458  0.020  1.458
 0YU  NAX  CBB  double    1.278  0.020  1.278
 0YU  NAT  CBB  single    1.377  0.020  1.377
 0YU  CBB  CBF  single    1.470  0.020  1.470
 0YU  CBF  CAJ  aromatic  1.393  0.020  1.393
 0YU  CBD  NAV  single    1.397  0.020  1.397
 0YU  CBD  CAF  aromatic  1.395  0.020  1.395
 0YU  NAV  CAZ  single    1.355  0.020  1.355
 0YU  OAC  NBK  single    1.208  0.020  1.208
 0YU  CAJ  CAF  aromatic  1.382  0.020  1.382
 0YU  CAH  CAL  aromatic  1.381  0.020  1.381
 0YU  CAH  CBE  aromatic  1.395  0.020  1.395
 0YU  NBK  CBJ  single    1.456  0.020  1.456
 0YU  NBK  OAD  double    1.206  0.020  1.206
 0YU  CAO  CBJ  aromatic  1.380  0.020  1.380
 0YU  CAO  CBH  aromatic  1.390  0.020  1.390
 0YU  CAZ  CBH  single    1.497  0.020  1.497
 0YU  CAZ  OAA  double    1.216  0.020  1.216
 0YU  CBJ  CBI  aromatic  1.392  0.020  1.392
 0YU  NAW  CBA  single    1.349  0.020  1.349
 0YU  NAW  CBE  single    1.399  0.020  1.399
 0YU  CBH  CAM  aromatic  1.389  0.020  1.389
 0YU  CAL  CBG  aromatic  1.395  0.020  1.395
 0YU  CBI  CAN  aromatic  1.386  0.020  1.386
 0YU  CBI  CBA  single    1.504  0.020  1.504
 0YU  CAM  CAN  aromatic  1.387  0.020  1.387
 0YU  CBA  OAB  double    1.214  0.020  1.214
 0YU  CBE  CAG  aromatic  1.396  0.020  1.396
 0YU  CBG  CBC  single    1.459  0.020  1.459
 0YU  CBG  CAK  aromatic  1.394  0.020  1.394
 0YU  CAG  CAK  aromatic  1.384  0.020  1.384
 0YU  CBC  NAU  aromatic  1.354  0.020  1.354
 0YU  CBC  NAY  aromatic  1.315  0.020  1.315
 0YU  NAU  CAQ  aromatic  1.362  0.020  1.362
 0YU  NAY  CAS  aromatic  1.362  0.020  1.362
 0YU  CAQ  CAS  aromatic  1.367  0.020  1.367
 0YU  NAU  H1   single    0.860  0.020  1.020
 0YU  CAQ  H2   single    0.930  0.020  1.080
 0YU  CAS  H3   single    0.930  0.020  1.080
 0YU  CAL  H5   single    0.930  0.020  1.080
 0YU  CAH  H6   single    0.930  0.020  1.080
 0YU  CAK  H7   single    0.930  0.020  1.080
 0YU  CAG  H8   single    0.930  0.020  1.080
 0YU  NAW  H9   single    0.860  0.020  1.020
 0YU  CAO  H10  single    0.930  0.020  1.080
 0YU  CAN  H11  single    0.930  0.020  1.080
 0YU  CAM  H12  single    0.930  0.020  1.080
 0YU  NAV  H13  single    0.860  0.020  1.020
 0YU  CAF  H14  single    0.930  0.020  1.080
 0YU  CAJ  H15  single    0.930  0.020  1.080
 0YU  CAE  H16  single    0.930  0.020  1.080
 0YU  CAI  H17  single    0.930  0.020  1.080
 0YU  CAR  H21  single    0.970  0.020  1.090
 0YU  CAR  H22  single    0.970  0.020  1.090
 0YU  CAP  H23  single    0.970  0.020  1.090
 0YU  CAP  H24  single    0.970  0.020  1.090
 0YU  NAT  H25  single    0.890  0.020  1.040

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
 0YU  H1   NAU  CBC  127.21  3.000
 0YU  H1   NAU  CAQ  124.71  3.000
 0YU  CBC  NAU  CAQ  108.08  3.000
 0YU  H2   CAQ  CAS  132.51  3.000
 0YU  H2   CAQ  NAU  122.35  3.000
 0YU  CAS  CAQ  NAU  105.13  3.000
 0YU  H3   CAS  NAY  121.95  3.000
 0YU  H3   CAS  CAQ  127.87  3.000
 0YU  NAY  CAS  CAQ  110.19  3.000
 0YU  CBC  NAY  CAS  106.13  3.000
 0YU  CBG  CBC  NAY  125.14  3.000
 0YU  NAY  CBC  NAU  110.47  3.000
 0YU  CBG  CBC  NAU  124.39  3.000
 0YU  CAK  CBG  CAL  117.84  3.000
 0YU  CAK  CBG  CBC  119.60  3.000
 0YU  CAL  CBG  CBC  122.56  3.000
 0YU  H5   CAL  CAH  117.83  3.000
 0YU  H5   CAL  CBG  121.34  3.000
 0YU  CAH  CAL  CBG  120.83  3.000
 0YU  H6   CAH  CBE  119.87  3.000
 0YU  H6   CAH  CAL  119.23  3.000
 0YU  CBE  CAH  CAL  120.90  3.000
 0YU  H7   CAK  CAG  118.76  3.000
 0YU  H7   CAK  CBG  119.34  3.000
 0YU  CAG  CAK  CBG  121.90  3.000
 0YU  H8   CAG  CBE  121.32  3.000
 0YU  H8   CAG  CAK  118.96  3.000
 0YU  CBE  CAG  CAK  119.72  3.000
 0YU  NAW  CBE  CAG  124.49  3.000
 0YU  CAG  CBE  CAH  118.81  3.000
 0YU  NAW  CBE  CAH  116.71  3.000
 0YU  H9   NAW  CBA  116.16  3.000
 0YU  H9   NAW  CBE  114.86  3.000
 0YU  CBA  NAW  CBE  128.92  3.000
 0YU  CBI  CBA  OAB  120.21  3.000
 0YU  OAB  CBA  NAW  126.24  3.000
 0YU  CBI  CBA  NAW  113.44  3.000
 0YU  CAN  CBI  CBJ  117.83  3.000
 0YU  CAN  CBI  CBA  118.55  3.000
 0YU  CBJ  CBI  CBA  123.17  3.000
 0YU  NBK  CBJ  CAO  118.10  3.000
 0YU  CAO  CBJ  CBI  122.24  3.000
 0YU  NBK  CBJ  CBI  119.62  3.000
 0YU  H10  CAO  CBH  120.16  3.000
 0YU  H10  CAO  CBJ  120.59  3.000
 0YU  CBH  CAO  CBJ  119.22  3.000
 0YU  OAC  NBK  OAD  124.74  3.000
 0YU  OAD  NBK  CBJ  117.99  3.000
 0YU  OAC  NBK  CBJ  117.26  3.000
 0YU  H11  CAN  CAM  119.38  3.000
 0YU  H11  CAN  CBI  119.84  3.000
 0YU  CAM  CAN  CBI  120.78  3.000
 0YU  H12  CAM  CBH  121.11  3.000
 0YU  H12  CAM  CAN  118.36  3.000
 0YU  CBH  CAM  CAN  120.51  3.000
 0YU  CAZ  CBH  CAM  122.96  3.000
 0YU  CAM  CBH  CAO  119.39  3.000
 0YU  CAZ  CBH  CAO  117.61  3.000
 0YU  NAV  CAZ  OAA  124.66  3.000
 0YU  OAA  CAZ  CBH  120.72  3.000
 0YU  NAV  CAZ  CBH  114.62  3.000
 0YU  H13  NAV  CBD  114.42  3.000
 0YU  H13  NAV  CAZ  116.75  3.000
 0YU  CBD  NAV  CAZ  128.37  3.000
 0YU  CAE  CBD  CAF  119.09  3.000
 0YU  CAF  CBD  NAV  116.75  3.000
 0YU  CAE  CBD  NAV  124.14  3.000
 0YU  H14  CAF  CAJ  119.41  3.000
 0YU  H14  CAF  CBD  119.88  3.000
 0YU  CAJ  CAF  CBD  120.71  3.000
 0YU  H15  CAJ  CBF  120.78  3.000
 0YU  H15  CAJ  CAF  118.61  3.000
 0YU  CBF  CAJ  CAF  120.61  3.000
 0YU  H16  CAE  CAI  119.06  3.000
 0YU  H16  CAE  CBD  121.33  3.000
 0YU  CAI  CAE  CBD  119.60  3.000
 0YU  H17  CAI  CBF  119.35  3.000
 0YU  H17  CAI  CAE  119.03  3.000
 0YU  CBF  CAI  CAE  121.62  3.000
 0YU  CBB  CBF  CAI  120.13  3.000
 0YU  CBB  CBF  CAJ  121.50  3.000
 0YU  CAI  CBF  CAJ  118.37  3.000
 0YU  NAT  CBB  NAX  116.29  3.000
 0YU  NAT  CBB  CBF  120.17  3.000
 0YU  NAX  CBB  CBF  123.51  3.000
 0YU  CAR  NAX  CBB  106.72  3.000
 0YU  H22  CAR  H21  106.73  3.000
 0YU  H22  CAR  CAP  111.12  3.000
 0YU  H21  CAR  CAP  112.72  3.000
 0YU  H22  CAR  NAX  109.40  3.000
 0YU  H21  CAR  NAX  111.26  3.000
 0YU  CAP  CAR  NAX  105.63  3.000
 0YU  H24  CAP  H23  108.13  3.000
 0YU  H24  CAP  NAT  111.88  3.000
 0YU  H23  CAP  NAT  111.05  3.000
 0YU  H24  CAP  CAR  112.99  3.000
 0YU  H23  CAP  CAR  111.84  3.000
 0YU  NAT  CAP  CAR  100.89  3.000
 0YU  H25  NAT  CAP  117.24  3.000
 0YU  H25  NAT  CBB  117.64  3.000
 0YU  CAP  NAT  CBB  106.51  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
 0YU  CONST_01  CAL  CBG  CBC  NAU     0.00   0.0  0
 0YU  CONST_02  CAK  CBG  CBC  NAU   180.00   0.0  0
 0YU  CONST_03  CAS  NAY  CBC  NAU     0.00   0.0  0
 0YU  CONST_04  NAY  CAS  CAQ  NAU     0.00   0.0  0
 0YU  CONST_05  CBG  CBC  NAU  CAQ   180.00   0.0  0
 0YU  CONST_06  NAY  CBC  NAU  CAQ     0.00   0.0  0
 0YU  CONST_07  CBC  NAY  CAS  CAQ     0.00   0.0  0
 0YU  CONST_08  CBG  CBC  NAY  CAS   180.00   0.0  0
 0YU  CONST_09  CBC  NAU  CAQ  CAS     0.00   0.0  0
 0YU  CONST_10  CAL  CBG  CBC  NAY   180.00   0.0  0
 0YU  CONST_11  CAK  CBG  CBC  NAY     0.00   0.0  0
 0YU  CONST_12  CAH  CAL  CBG  CBC   180.00   0.0  0
 0YU  CONST_13  CAG  CAK  CBG  CBC   180.00   0.0  0
 0YU  CONST_14  CBE  CAH  CAL  CBG     0.00   0.0  0
 0YU  CONST_15  CBE  CAG  CAK  CBG     0.00   0.0  0
 0YU  CONST_16  CAG  CBE  CAH  CAL     0.00   0.0  0
 0YU  CONST_17  CAG  CAK  CBG  CAL     0.00   0.0  0
 0YU  CONST_18  CAK  CBG  CAL  CAH     0.00   0.0  0
 0YU  CONST_19  CAK  CAG  CBE  CAH     0.00   0.0  0
 0YU  CONST_20  CBH  CAO  CBJ  CBI     0.00   0.0  0
 0YU  CONST_21  CBH  CAM  CAN  CBI     0.00   0.0  0
 0YU  CONST_22  CAM  CBH  CAO  CBJ     0.00   0.0  0
 0YU  CONST_23  CAM  CAN  CBI  CBJ     0.00   0.0  0
 0YU  CONST_24  CAN  CBI  CBJ  CAO     0.00   0.0  0
 0YU  CONST_25  CAN  CAM  CBH  CAO     0.00   0.0  0
 0YU  CONST_26  CBF  CAI  CAE  CBD     0.00   0.0  0
 0YU  CONST_27  CBF  CAJ  CAF  CBD     0.00   0.0  0
 0YU  CONST_28  CAI  CAE  CBD  CAF     0.00   0.0  0
 0YU  CONST_29  CAI  CBF  CAJ  CAF     0.00   0.0  0
 0YU  CONST_30  CAE  CAI  CBF  CAJ     0.00   0.0  0
 0YU  CONST_31  CAE  CBD  CAF  CAJ     0.00   0.0  0
 0YU  CONST_32  CBB  CBF  CAJ  CAF   180.00   0.0  0
 0YU  CONST_33  CBB  CBF  CAI  CAE   180.00   0.0  0
 0YU  CONST_34  CAR  NAX  CBB  CBF   180.00   0.0  0
 0YU  CONST_35  CAP  NAT  CBB  CBF   180.00   0.0  0
 0YU  CONST_36  CAP  CAR  NAX  CBB     0.00   0.0  0
 0YU  CONST_39  CAP  NAT  CBB  NAX     0.00   0.0  0
 0YU  CONST_40  NAT  CBB  NAX  CAR     0.00   0.0  0
 0YU  CONST_41  NAW  CBE  CAH  CAL   180.00   0.0  0
 0YU  CONST_42  NAW  CBE  CAG  CAK   180.00   0.0  0
 0YU  CONST_43  CAO  CBJ  CBI  CBA   180.00   0.0  0
 0YU  CONST_44  CAM  CAN  CBI  CBA   180.00   0.0  0
 0YU  CONST_45  CAZ  CBH  CAO  CBJ   180.00   0.0  0
 0YU  CONST_46  CBH  CAO  CBJ  NBK   180.00   0.0  0
 0YU  CONST_47  CAN  CBI  CBJ  NBK   180.00   0.0  0
 0YU  CONST_48  CAZ  CBH  CAM  CAN   180.00   0.0  0
 0YU  CONST_49  CAI  CAE  CBD  NAV   180.00   0.0  0
 0YU  CONST_50  CAJ  CAF  CBD  NAV   180.00   0.0  0
 0YU  CONST_51  H3   CAS  CAQ  NAU   180.00   0.0  0
 0YU  CONST_52  H1   NAU  CAQ  CAS   180.00   0.0  0
 0YU  CONST_53  H2   CAQ  CAS  NAY   180.00   0.0  0
 0YU  CONST_54  H5   CAL  CBG  CBC     0.00   0.0  0
 0YU  CONST_55  H7   CAK  CBG  CBC     0.00   0.0  0
 0YU  CONST_56  H6   CAH  CAL  CBG   180.00   0.0  0
 0YU  CONST_57  H8   CAG  CAK  CBG   180.00   0.0  0
 0YU  CONST_58  H10  CAO  CBJ  CBI   180.00   0.0  0
 0YU  CONST_59  H12  CAM  CAN  CBI   180.00   0.0  0
 0YU  CONST_60  H11  CAN  CBI  CBJ   180.00   0.0  0
 0YU  CONST_61  H17  CAI  CAE  CBD   180.00   0.0  0
 0YU  CONST_62  H15  CAJ  CAF  CBD   180.00   0.0  0
 0YU  CONST_63  H16  CAE  CBD  CAF   180.00   0.0  0
 0YU  CONST_64  H14  CAF  CBD  CAE   180.00   0.0  0
 0YU  CONST_66  CBI  CBA  NAW  CBE   180.00   0.0  0
 0YU  CONST_67  CBD  NAV  CAZ  CBH   180.00   0.0  0
 0YU  CONST_68  CBA  NAW  CBE  CAH   180.00   0.0  0
 0YU  CONST_69  CBA  NAW  CBE  CAG     0.00   0.0  0
 0YU  CONST_76  H9   NAW  CBE  CAH     0.00   0.0  0
 0YU  CONST_77  H13  NAV  CBD  CAF     0.00   0.0  0
 0YU  CONST_78  OAB  CBA  NAW  CBE     0.00   0.0  0
 0YU  CONST_79  CBD  NAV  CAZ  OAA     0.00   0.0  0
 0YU  Var_01    NAX  CBB  CBF  CAJ  -160.81  30.0  2
 0YU  Var_02    H21  CAR  NAX  CBB   134.38  30.0  1
 0YU  Var_03    H23  CAP  NAT  CBB  -100.00  30.0  1
 0YU  Var_04    CBJ  CBI  CBA  NAW   119.62  30.0  2
 0YU  Var_05    NAV  CAZ  CBH  CAO  -150.89  30.0  2

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
 0YU  plan-1  NAU  0.020
 0YU  plan-1  CAQ  0.020
 0YU  plan-1  CAS  0.020
 0YU  plan-1  NAY  0.020
 0YU  plan-1  CBC  0.020
 0YU  plan-1  CBG  0.020
 0YU  plan-1  H1   0.020
 0YU  plan-1  H2   0.020
 0YU  plan-1  H3   0.020
 0YU  plan-2  CBE  0.020
 0YU  plan-2  NAW  0.020
 0YU  plan-2  CBA  0.020
 0YU  plan-2  OAB  0.020
 0YU  plan-2  CBI  0.020
 0YU  plan-2  H9   0.020
 0YU  plan-3  CBF  0.020
 0YU  plan-3  CBB  0.020
 0YU  plan-3  NAX  0.020
 0YU  plan-3  CAR  0.020
 0YU  plan-3  CAP  0.020
 0YU  plan-3  NAT  0.020
 0YU  plan-3  H25  0.020
 0YU  plan-4  CBC  0.020
 0YU  plan-4  CBG  0.020
 0YU  plan-4  CAL  0.020
 0YU  plan-4  CAH  0.020
 0YU  plan-4  CAK  0.020
 0YU  plan-4  CAG  0.020
 0YU  plan-4  CBE  0.020
 0YU  plan-4  NAW  0.020
 0YU  plan-4  H5   0.020
 0YU  plan-4  H6   0.020
 0YU  plan-4  H7   0.020
 0YU  plan-4  H8   0.020
 0YU  plan-5  CBA  0.020
 0YU  plan-5  CBI  0.020
 0YU  plan-5  CBJ  0.020
 0YU  plan-5  CAO  0.020
 0YU  plan-5  NBK  0.020
 0YU  plan-5  CAN  0.020
 0YU  plan-5  CAM  0.020
 0YU  plan-5  CBH  0.020
 0YU  plan-5  CAZ  0.020
 0YU  plan-5  H10  0.020
 0YU  plan-5  H11  0.020
 0YU  plan-5  H12  0.020
 0YU  plan-6  NAV  0.020
 0YU  plan-6  CBD  0.020
 0YU  plan-6  CAF  0.020
 0YU  plan-6  CAJ  0.020
 0YU  plan-6  CAE  0.020
 0YU  plan-6  CAI  0.020
 0YU  plan-6  CBF  0.020
 0YU  plan-6  CBB  0.020
 0YU  plan-6  H14  0.020
 0YU  plan-6  H15  0.020
 0YU  plan-6  H16  0.020
 0YU  plan-6  H17  0.020
 0YU  plan-7  CBH  0.020
 0YU  plan-7  CAZ  0.020
 0YU  plan-7  OAA  0.020
 0YU  plan-7  NAV  0.020
 0YU  plan-7  CBD  0.020
 0YU  plan-7  H13  0.020
 0YU  plan-8  CBJ  0.020
 0YU  plan-8  NBK  0.020
 0YU  plan-8  OAD  0.020
 0YU  plan-8  OAC  0.020

