# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 22:53:53 2021
#   Inital geometry file: a 172 line input string
#   Ligand name: 5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N(Cc1ccc(cc1)c2oc(cc2)C(O)=O)Cc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O
#
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
 3HZ  3HZ  '5-[4-({acetyl[4-(5-carboxyfuran-2-yl)benzyl]amino}methyl)phenyl]-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid'  ligand  65  42  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3HZ
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
 3HZ  C10   C   CR6   0  -0.005   6.3041   9.5728  22.1974
 3HZ  C13   C   CR16  0  -0.268   4.9877  11.1386  23.4611
 3HZ  C15   C   CR6   0  -0.007   8.1091  13.5050  24.9629
 3HZ  C17   C   CR16  0  -0.296  10.5082  13.6055  24.7830
 3HZ  C21   C   C     0   0.533  12.3042   9.3604  26.2240
 3HZ  C22   C   CH3   0  -0.810  12.5583   9.7965  27.6484
 3HZ  C24   C   CH2   0  -0.395  11.6956   9.9668  23.9388
 3HZ  C26   C   CR16  0  -0.268  14.0487   9.9160  23.0442
 3HZ  C28   C   CR6   0  -0.017  14.7596  11.3604  21.2442
 3HZ  O01   O   OH1   0  -0.591   4.1832  17.2588  25.0619
 3HZ  C03   C   CR5   0   0.164   4.9097  15.1669  24.3980
 3HZ  N04   N   N     0  -0.260   4.7181  14.0138  23.7837
 3HZ  N05   N   NR5   0  -0.446   5.8529  13.3519  23.9269
 3HZ  C06   C   CR6   0   0.324   5.9980  12.0796  23.3288
 3HZ  C07   C   CR16  0  -0.218   7.1517  11.7854  22.6189
 3HZ  C08   C   CR6   0   0.009   7.3095  10.5251  22.0689
 3HZ  CL0   CL  CL    0  -0.079   8.7618  10.1634  21.2199
 3HZ  CL1   CL  CL    0  -0.083   6.4863   8.0083  21.5105
 3HZ  C12   C   CR16  0  -0.217   5.1421   9.8898  22.8859
 3HZ  C14   C   CR5   0   0.432   6.7892  14.0510  24.6360
 3HZ  C16   C   CR16  0  -0.257   9.2617  14.1745  24.5657
 3HZ  C18   C   CR6   0   0.096  10.6274  12.3705  25.4087
 3HZ  C19   C   CH2   0  -0.370  11.9861  11.7428  25.6010
 3HZ  N20   N   NT    0  -0.445  11.9890  10.3225  25.3181
 3HZ  O23   O   O     0  -0.498  12.3811   8.1812  25.9101
 3HZ  C25   C   CR6   0   0.113  12.7602  10.4454  22.9884
 3HZ  C27   C   CR16  0  -0.303  15.0345  10.3636  22.1862
 3HZ  C29   C   CR5   0   0.423  15.8100  11.8205  20.3522
 3HZ  C30   C   CR15  0  -0.371  17.1264  11.4710  20.2134
 3HZ  C31   C   CR15  0  -0.289  17.6424  12.2696  19.1687
 3HZ  C32   C   CR5   0   0.233  16.6105  13.0486  18.7432
 3HZ  C33   C   C     0   0.453  16.5659  14.0551  17.6922
 3HZ  O34   O   O     0  -0.440  17.5297  14.3313  17.0170
 3HZ  O35   O   OH1   0  -0.594  15.3728  14.6159  17.5670
 3HZ  O36   O   O     0  -0.427  15.5003  12.7753  19.4619
 3HZ  C37   C   CR16  0  -0.275  13.4707  11.8906  21.1860
 3HZ  C38   C   CR16  0  -0.282  12.4881  11.4341  22.0516
 3HZ  C39   C   CR16  0  -0.263   9.4734  11.7250  25.8448
 3HZ  C40   C   CR16  0  -0.254   8.2272  12.2820  25.6230
 3HZ  C41   C   CR15  0  -0.545   6.2007  15.2495  24.9502
 3HZ  O42   O   O     0  -0.434   2.7340  15.9796  23.9319
 3HZ  H131  H   HCR6  0   0.293   4.0885  11.3720  24.0139
 3HZ  H171  H   HCR6  0   0.261  11.3958  14.1207  24.4352
 3HZ  H222  H   HCH3  0   0.275  12.6714   8.9123  28.2697
 3HZ  H223  H   HCH3  0   0.273  13.4745  10.3841  27.7255
 3HZ  H221  H   HCH3  0   0.263  11.7458  10.4010  28.0517
 3HZ  H241  H   HCH2  0   0.257  10.7328  10.4002  23.6599
 3HZ  H242  H   HCH2  0   0.287  11.5859   8.8866  23.8735
 3HZ  H1    H   HOH1  0   0.491   3.4495  17.8915  25.0821
 3HZ  H071  H   HCR6  0   0.312   7.9276  12.5253  22.4841
 3HZ  H121  H   HCR6  0   0.300   4.3607   9.1498  22.9862
 3HZ  H161  H   HCR6  0   0.263   9.1849  15.1211  24.0458
 3HZ  H192  H   HCH2  0   0.300  12.3304  11.9206  26.6175
 3HZ  H191  H   HCH2  0   0.275  12.7088  12.2422  24.9493
 3HZ  H271  H   HCR6  0   0.255  16.0244   9.9302  22.2500
 3HZ  H301  H   HCR5  0   0.275  17.6649  10.7327  20.7838
 3HZ  H311  H   HCR5  0   0.285  18.6483  12.2696  18.7820
 3HZ  H2    H   HOH1  0   0.492  15.3908  15.2733  16.8554
 3HZ  H371  H   HCR6  0   0.261  13.2233  12.6638  20.4713
 3HZ  H381  H   HCR6  0   0.247  11.4932  11.8595  21.9934
 3HZ  H391  H   HCR6  0   0.258   9.5420  10.7654  26.3432
 3HZ  H401  H   HCR6  0   0.266   7.3412  11.7589  25.9602
 3HZ  H411  H   HCR5  0   0.289   6.6382  16.0504  25.5221
 3HZ  C02   C   C     0   0.492   3.8189  16.1553  24.4263
 3HZ  H261  H   HCR6  0   0.259  14.2815   9.1404  23.7639

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
 3HZ  O34  C33   double    1.209  0.020  1.209
 3HZ  C33  O35   single    1.324  0.020  1.324
 3HZ  C33  C32   single    1.456  0.020  1.456
 3HZ  C32  C31   aromatic  1.361  0.020  1.361
 3HZ  C32  O36   aromatic  1.350  0.020  1.350
 3HZ  C31  C30   aromatic  1.413  0.020  1.413
 3HZ  O36  C29   aromatic  1.342  0.020  1.342
 3HZ  C30  C29   aromatic  1.369  0.020  1.369
 3HZ  C29  C28   single    1.453  0.020  1.453
 3HZ  CL0  C08   single    1.721  0.020  1.721
 3HZ  C37  C28   aromatic  1.395  0.020  1.395
 3HZ  C37  C38   aromatic  1.387  0.020  1.387
 3HZ  C28  C27   aromatic  1.399  0.020  1.399
 3HZ  C38  C25   aromatic  1.389  0.020  1.389
 3HZ  C27  C26   aromatic  1.381  0.020  1.381
 3HZ  C08  C07   aromatic  1.384  0.020  1.384
 3HZ  C08  C10   aromatic  1.391  0.020  1.391
 3HZ  CL1  C10   single    1.718  0.020  1.718
 3HZ  C07  C06   aromatic  1.386  0.020  1.386
 3HZ  C25  C26   aromatic  1.394  0.020  1.394
 3HZ  C25  C24   single    1.505  0.020  1.505
 3HZ  C10  C12   aromatic  1.387  0.020  1.387
 3HZ  C24  N20   single    1.454  0.020  1.454
 3HZ  C06  N05   single    1.413  0.020  1.413
 3HZ  C06  C13   aromatic  1.387  0.020  1.387
 3HZ  N04  N05   aromatic  1.321  0.020  1.321
 3HZ  N04  C03   aromatic  1.321  0.020  1.321
 3HZ  O42  C02   double    1.205  0.020  1.205
 3HZ  N05  C14   aromatic  1.367  0.020  1.367
 3HZ  C12  C13   aromatic  1.384  0.020  1.384
 3HZ  C16  C17   aromatic  1.387  0.020  1.387
 3HZ  C16  C15   aromatic  1.391  0.020  1.391
 3HZ  C03  C02   single    1.472  0.020  1.472
 3HZ  C03  C41   aromatic  1.407  0.020  1.407
 3HZ  C02  O01   single    1.324  0.020  1.324
 3HZ  C14  C15   single    1.465  0.020  1.465
 3HZ  C14  C41   aromatic  1.372  0.020  1.372
 3HZ  C17  C18   aromatic  1.390  0.020  1.390
 3HZ  C15  C40   aromatic  1.395  0.020  1.395
 3HZ  N20  C19   single    1.448  0.020  1.448
 3HZ  N20  C21   single    1.358  0.020  1.358
 3HZ  C18  C19   single    1.509  0.020  1.509
 3HZ  C18  C39   aromatic  1.392  0.020  1.392
 3HZ  O23  C21   double    1.223  0.020  1.223
 3HZ  C40  C39   aromatic  1.383  0.020  1.383
 3HZ  C21  C22   single    1.511  0.020  1.511
 3HZ  C13  H131  single    0.930  0.020  1.080
 3HZ  C17  H171  single    0.930  0.020  1.080
 3HZ  C22  H222  single    0.970  0.020  1.090
 3HZ  C22  H223  single    0.970  0.020  1.090
 3HZ  C22  H221  single    0.970  0.020  1.090
 3HZ  C24  H241  single    0.970  0.020  1.090
 3HZ  C24  H242  single    0.970  0.020  1.090
 3HZ  C26  H261  single    0.930  0.020  1.080
 3HZ  O01  H1    single    0.850  0.020  0.980
 3HZ  C07  H071  single    0.930  0.020  1.080
 3HZ  C12  H121  single    0.930  0.020  1.080
 3HZ  C16  H161  single    0.930  0.020  1.080
 3HZ  C19  H192  single    0.970  0.020  1.090
 3HZ  C19  H191  single    0.970  0.020  1.090
 3HZ  C27  H271  single    0.930  0.020  1.080
 3HZ  C30  H301  single    0.930  0.020  1.080
 3HZ  C31  H311  single    0.930  0.020  1.080
 3HZ  O35  H2    single    0.850  0.020  0.980
 3HZ  C37  H371  single    0.930  0.020  1.080
 3HZ  C38  H381  single    0.930  0.020  1.080
 3HZ  C39  H391  single    0.930  0.020  1.080
 3HZ  C40  H401  single    0.930  0.020  1.080
 3HZ  C41  H411  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
 3HZ  C12   C10  CL1   119.69  3.000
 3HZ  C12   C10  C08   119.66  3.000
 3HZ  CL1   C10  C08   120.65  3.000
 3HZ  H131  C13  C12   120.02  3.000
 3HZ  H131  C13  C06   120.55  3.000
 3HZ  C12   C13  C06   119.43  3.000
 3HZ  C40   C15  C16   119.15  3.000
 3HZ  C40   C15  C14   120.57  3.000
 3HZ  C16   C15  C14   120.22  3.000
 3HZ  H171  C17  C18   119.78  3.000
 3HZ  H171  C17  C16   119.39  3.000
 3HZ  C18   C17  C16   120.81  3.000
 3HZ  O23   C21  N20   121.76  3.000
 3HZ  O23   C21  C22   120.65  3.000
 3HZ  N20   C21  C22   117.59  3.000
 3HZ  H221  C22  H223  107.53  3.000
 3HZ  H221  C22  H222  108.50  3.000
 3HZ  H223  C22  H222  108.08  3.000
 3HZ  H221  C22  C21   112.54  3.000
 3HZ  H223  C22  C21   111.29  3.000
 3HZ  H222  C22  C21   108.76  3.000
 3HZ  H242  C24  H241  106.85  3.000
 3HZ  H242  C24  C25   110.44  3.000
 3HZ  H241  C24  C25   109.64  3.000
 3HZ  H242  C24  N20   108.67  3.000
 3HZ  H241  C24  N20   108.85  3.000
 3HZ  C25   C24  N20   112.23  3.000
 3HZ  H261  C26  C27   119.42  3.000
 3HZ  H261  C26  C25   119.80  3.000
 3HZ  C27   C26  C25   120.77  3.000
 3HZ  C37   C28  C29   121.47  3.000
 3HZ  C37   C28  C27   118.72  3.000
 3HZ  C29   C28  C27   119.80  3.000
 3HZ  H1    O01  C02   110.23  3.000
 3HZ  C41   C03  N04   111.53  3.000
 3HZ  C41   C03  C02   129.27  3.000
 3HZ  N04   C03  C02   119.19  3.000
 3HZ  N05   N04  C03   105.21  3.000
 3HZ  C14   N05  C06   127.56  3.000
 3HZ  C14   N05  N04   112.85  3.000
 3HZ  C06   N05  N04   119.55  3.000
 3HZ  C07   C06  N05   119.56  3.000
 3HZ  N05   C06  C13   119.71  3.000
 3HZ  C07   C06  C13   120.74  3.000
 3HZ  H071  C07  C08   119.47  3.000
 3HZ  H071  C07  C06   121.07  3.000
 3HZ  C08   C07  C06   119.45  3.000
 3HZ  CL0   C08  C07   118.93  3.000
 3HZ  C07   C08  C10   120.29  3.000
 3HZ  CL0   C08  C10   120.78  3.000
 3HZ  H121  C12  C13   119.91  3.000
 3HZ  H121  C12  C10   119.67  3.000
 3HZ  C13   C12  C10   120.40  3.000
 3HZ  C41   C14  N05   105.77  3.000
 3HZ  C41   C14  C15   131.37  3.000
 3HZ  N05   C14  C15   122.84  3.000
 3HZ  H161  C16  C17   119.83  3.000
 3HZ  H161  C16  C15   119.95  3.000
 3HZ  C17   C16  C15   120.16  3.000
 3HZ  C39   C18  C19   120.90  3.000
 3HZ  C39   C18  C17   118.81  3.000
 3HZ  C19   C18  C17   120.29  3.000
 3HZ  H191  C19  H192  105.84  3.000
 3HZ  H191  C19  N20   109.27  3.000
 3HZ  H192  C19  N20   110.01  3.000
 3HZ  H191  C19  C18   109.21  3.000
 3HZ  H192  C19  C18   109.64  3.000
 3HZ  N20   C19  C18   112.64  3.000
 3HZ  C19   N20  C24   115.13  3.000
 3HZ  C19   N20  C21   124.39  3.000
 3HZ  C24   N20  C21   120.40  3.000
 3HZ  C38   C25  C26   118.58  3.000
 3HZ  C26   C25  C24   120.51  3.000
 3HZ  C38   C25  C24   120.90  3.000
 3HZ  H271  C27  C28   120.32  3.000
 3HZ  H271  C27  C26   119.09  3.000
 3HZ  C28   C27  C26   120.59  3.000
 3HZ  O36   C29  C30   109.65  3.000
 3HZ  C30   C29  C28   132.58  3.000
 3HZ  O36   C29  C28   117.77  3.000
 3HZ  H301  C30  C31   126.62  3.000
 3HZ  H301  C30  C29   127.01  3.000
 3HZ  C31   C30  C29   106.37  3.000
 3HZ  H311  C31  C32   126.55  3.000
 3HZ  H311  C31  C30   127.32  3.000
 3HZ  C32   C31  C30   106.13  3.000
 3HZ  O36   C32  C33   119.93  3.000
 3HZ  O36   C32  C31   109.94  3.000
 3HZ  C33   C32  C31   130.13  3.000
 3HZ  O35   C33  O34   124.67  3.000
 3HZ  O35   C33  C32   112.87  3.000
 3HZ  O34   C33  C32   122.47  3.000
 3HZ  H2    O35  C33   109.87  3.000
 3HZ  C32   O36  C29   107.90  3.000
 3HZ  H371  C37  C38   119.06  3.000
 3HZ  H371  C37  C28   120.71  3.000
 3HZ  C38   C37  C28   120.24  3.000
 3HZ  H381  C38  C37   119.20  3.000
 3HZ  H381  C38  C25   119.71  3.000
 3HZ  C37   C38  C25   121.09  3.000
 3HZ  H391  C39  C40   119.18  3.000
 3HZ  H391  C39  C18   120.15  3.000
 3HZ  C40   C39  C18   120.66  3.000
 3HZ  H401  C40  C39   119.53  3.000
 3HZ  H401  C40  C15   120.11  3.000
 3HZ  C39   C40  C15   120.36  3.000
 3HZ  H411  C41  C14   126.66  3.000
 3HZ  H411  C41  C03   128.68  3.000
 3HZ  C14   C41  C03   104.63  3.000
 3HZ  O42   C02  C03   124.14  3.000
 3HZ  C03   C02  O01   111.39  3.000
 3HZ  O42   C02  O01   124.47  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
 3HZ  CONST_01  C06   C07  C08  C10     0.00   0.0  0
 3HZ  CONST_02  C06   C13  C12  C10     0.00   0.0  0
 3HZ  CONST_03  C08   C07  C06  C13     0.00   0.0  0
 3HZ  CONST_06  C08   C10  C12  C13     0.00   0.0  0
 3HZ  CONST_07  C18   C17  C16  C15     0.00   0.0  0
 3HZ  CONST_08  C06   N05  C14  C15     0.00   0.0  0
 3HZ  CONST_09  N04   N05  C14  C15   180.00   0.0  0
 3HZ  CONST_10  C03   C41  C14  C15   180.00   0.0  0
 3HZ  CONST_11  C18   C39  C40  C15     0.00   0.0  0
 3HZ  CONST_12  C14   C15  C16  C17   180.00   0.0  0
 3HZ  CONST_13  C40   C15  C16  C17     0.00   0.0  0
 3HZ  CONST_14  C40   C39  C18  C17     0.00   0.0  0
 3HZ  CONST_15  C29   C28  C27  C26   180.00   0.0  0
 3HZ  CONST_16  C37   C28  C27  C26     0.00   0.0  0
 3HZ  CONST_17  C37   C38  C25  C26     0.00   0.0  0
 3HZ  CONST_18  C32   O36  C29  C28   180.00   0.0  0
 3HZ  CONST_19  C31   C30  C29  C28   180.00   0.0  0
 3HZ  CONST_20  C25   C38  C37  C28     0.00   0.0  0
 3HZ  CONST_21  C25   C26  C27  C28     0.00   0.0  0
 3HZ  CONST_22  C06   N05  N04  C03   180.00   0.0  0
 3HZ  CONST_23  C14   N05  N04  C03     0.00   0.0  0
 3HZ  CONST_24  N05   C14  C41  C03     0.00   0.0  0
 3HZ  CONST_26  C41   C14  N05  N04     0.00   0.0  0
 3HZ  CONST_27  C14   C41  C03  N04     0.00   0.0  0
 3HZ  CONST_28  C08   C07  C06  N05   180.00   0.0  0
 3HZ  CONST_29  C12   C13  C06  N05   180.00   0.0  0
 3HZ  CONST_30  C41   C03  N04  N05     0.00   0.0  0
 3HZ  CONST_33  C41   C14  N05  C06   180.00   0.0  0
 3HZ  CONST_34  C12   C10  C08  C07     0.00   0.0  0
 3HZ  CONST_36  C12   C13  C06  C07     0.00   0.0  0
 3HZ  CONST_37  C39   C40  C15  C14   180.00   0.0  0
 3HZ  CONST_38  C39   C18  C17  C16     0.00   0.0  0
 3HZ  CONST_40  C39   C40  C15  C16     0.00   0.0  0
 3HZ  CONST_41  O36   C29  C28  C27   180.00   0.0  0
 3HZ  CONST_42  C30   C29  C28  C27     0.00   0.0  0
 3HZ  CONST_43  C38   C37  C28  C27     0.00   0.0  0
 3HZ  CONST_44  C38   C25  C26  C27     0.00   0.0  0
 3HZ  CONST_45  C31   C32  O36  C29     0.00   0.0  0
 3HZ  CONST_46  C32   C31  C30  C29     0.00   0.0  0
 3HZ  CONST_47  C38   C37  C28  C29   180.00   0.0  0
 3HZ  CONST_48  O36   C32  C31  C30     0.00   0.0  0
 3HZ  CONST_49  C32   O36  C29  C30     0.00   0.0  0
 3HZ  CONST_50  C37   C28  C29  C30   180.00   0.0  0
 3HZ  CONST_51  O36   C29  C30  C31     0.00   0.0  0
 3HZ  CONST_52  C37   C28  C29  O36     0.00   0.0  0
 3HZ  CONST_54  CL1   C10  C12  C13   180.00   0.0  0
 3HZ  CONST_55  C37   C38  C25  C24   180.00   0.0  0
 3HZ  CONST_56  C27   C26  C25  C24   180.00   0.0  0
 3HZ  CONST_57  N05   N04  C03  C02   180.00   0.0  0
 3HZ  CONST_58  C14   C41  C03  C02   180.00   0.0  0
 3HZ  CONST_59  CL0   C08  C07  C06   180.00   0.0  0
 3HZ  CONST_60  CL1   C10  C08  C07   180.00   0.0  0
 3HZ  CONST_61  C12   C10  C08  CL0   180.00   0.0  0
 3HZ  CONST_62  C19   C18  C17  C16   180.00   0.0  0
 3HZ  CONST_63  C40   C39  C18  C19   180.00   0.0  0
 3HZ  CONST_64  C33   C32  O36  C29   180.00   0.0  0
 3HZ  CONST_65  C33   C32  C31  C30   180.00   0.0  0
 3HZ  CONST_66  H071  C07  C08  C10   180.00   0.0  0
 3HZ  CONST_67  H131  C13  C12  C10   180.00   0.0  0
 3HZ  CONST_68  H171  C17  C16  C15   180.00   0.0  0
 3HZ  CONST_69  H411  C41  C14  C15     0.00   0.0  0
 3HZ  CONST_70  H391  C39  C40  C15   180.00   0.0  0
 3HZ  CONST_71  H381  C38  C25  C26   180.00   0.0  0
 3HZ  CONST_72  H301  C30  C29  C28     0.00   0.0  0
 3HZ  CONST_73  H261  C26  C27  C28   180.00   0.0  0
 3HZ  CONST_74  H121  C12  C13  C06   180.00   0.0  0
 3HZ  CONST_75  H161  C16  C15  C14     0.00   0.0  0
 3HZ  CONST_76  H401  C40  C15  C14     0.00   0.0  0
 3HZ  CONST_77  H371  C37  C38  C25   180.00   0.0  0
 3HZ  CONST_78  H271  C27  C26  C25   180.00   0.0  0
 3HZ  CONST_79  H311  C31  C30  C29   180.00   0.0  0
 3HZ  CONST_80  H1    O01  C02  C03   180.00   0.0  0
 3HZ  CONST_81  H2    O35  C33  C32   180.00   0.0  0
 3HZ  CONST_82  C24   N20  C21  C22   180.00   0.0  0
 3HZ  CONST_83  C19   N20  C21  C22     0.00   0.0  0
 3HZ  CONST_84  O23   C21  N20  C24     0.00   0.0  0
 3HZ  CONST_85  O23   C21  N20  C19   180.00   0.0  0
 3HZ  Var_01    N20   C19  C18  C17  -137.73  30.0  2
 3HZ  Var_02    N20   C24  C25  C26    66.06  30.0  2
 3HZ  Var_03    N04   C03  C02  O01  -179.05  30.0  2
 3HZ  Var_04    O34   C33  C32  C31     0.26  30.0  2
 3HZ  Var_05    C25   C24  N20  C21  -111.35  30.0  2
 3HZ  Var_06    C18   C19  N20  C21  -119.16  30.0  3
 3HZ  Var_07    H222  C22  C21  N20   172.91  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
 3HZ  plan-1  C15   0.020
 3HZ  plan-1  C03   0.020
 3HZ  plan-1  N04   0.020
 3HZ  plan-1  N05   0.020
 3HZ  plan-1  C06   0.020
 3HZ  plan-1  C14   0.020
 3HZ  plan-1  C41   0.020
 3HZ  plan-1  H411  0.020
 3HZ  plan-1  C02   0.020
 3HZ  plan-2  C28   0.020
 3HZ  plan-2  C29   0.020
 3HZ  plan-2  C30   0.020
 3HZ  plan-2  C31   0.020
 3HZ  plan-2  C32   0.020
 3HZ  plan-2  C33   0.020
 3HZ  plan-2  O36   0.020
 3HZ  plan-2  H301  0.020
 3HZ  plan-2  H311  0.020
 3HZ  plan-3  C10   0.020
 3HZ  plan-3  C13   0.020
 3HZ  plan-3  N05   0.020
 3HZ  plan-3  C06   0.020
 3HZ  plan-3  C07   0.020
 3HZ  plan-3  C08   0.020
 3HZ  plan-3  CL0   0.020
 3HZ  plan-3  CL1   0.020
 3HZ  plan-3  C12   0.020
 3HZ  plan-3  H131  0.020
 3HZ  plan-3  H071  0.020
 3HZ  plan-3  H121  0.020
 3HZ  plan-4  C15   0.020
 3HZ  plan-4  C17   0.020
 3HZ  plan-4  C14   0.020
 3HZ  plan-4  C16   0.020
 3HZ  plan-4  C18   0.020
 3HZ  plan-4  C19   0.020
 3HZ  plan-4  C39   0.020
 3HZ  plan-4  C40   0.020
 3HZ  plan-4  H171  0.020
 3HZ  plan-4  H161  0.020
 3HZ  plan-4  H391  0.020
 3HZ  plan-4  H401  0.020
 3HZ  plan-5  C24   0.020
 3HZ  plan-5  C26   0.020
 3HZ  plan-5  C28   0.020
 3HZ  plan-5  C25   0.020
 3HZ  plan-5  C27   0.020
 3HZ  plan-5  C29   0.020
 3HZ  plan-5  C37   0.020
 3HZ  plan-5  C38   0.020
 3HZ  plan-5  H271  0.020
 3HZ  plan-5  H371  0.020
 3HZ  plan-5  H381  0.020
 3HZ  plan-5  H261  0.020
 3HZ  plan-6  C21   0.020
 3HZ  plan-6  C22   0.020
 3HZ  plan-6  C24   0.020
 3HZ  plan-6  C19   0.020
 3HZ  plan-6  N20   0.020
 3HZ  plan-6  O23   0.020
 3HZ  plan-7  C32   0.020
 3HZ  plan-7  C33   0.020
 3HZ  plan-7  O34   0.020
 3HZ  plan-7  O35   0.020
 3HZ  plan-7  H2    0.020
 3HZ  plan-8  O01   0.020
 3HZ  plan-8  C03   0.020
 3HZ  plan-8  O42   0.020
 3HZ  plan-8  H1    0.020
 3HZ  plan-8  C02   0.020

