# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:06:25 2020
#   Inital geometry file: a 199 line input string
#   Ligand name: (1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2
#
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
 8DZ  8DZ  '(1,4-diazepane-1,4-diyl)di(propane-3,1-diyl) bis(3,4,5-trimethoxybenzoate)'  ligand  87  43  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8DZ
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
 8DZ  C01   C  CH3   0  -0.441   10.9410  -1.5148  -1.7442
 8DZ  O02   O  O2    0  -0.462   10.1225  -2.3327  -0.9304
 8DZ  C03   C  CR6   0   0.355    8.9291  -1.8563  -0.5437
 8DZ  C04   C  CR16  0  -0.438    8.4261  -0.6094  -0.8971
 8DZ  C05   C  CR6   0  -0.062    7.1694  -0.2246  -0.4428
 8DZ  C06   C  CR16  0  -0.449    6.4067  -1.0638   0.3629
 8DZ  C07   C  CR6   0   0.361    6.9123  -2.3094   0.7209
 8DZ  C08   C  CR6   0   0.192    8.1775  -2.7051   0.2754
 8DZ  O09   O  O2    0  -0.478    8.6864  -3.9023   0.6513
 8DZ  C10   C  CH3   0  -0.411    8.3401  -4.9848  -0.2063
 8DZ  O11   O  O2    0  -0.462    6.2676  -3.1964   1.4946
 8DZ  C12   C  CH3   0  -0.443    4.9871  -2.8529   1.9882
 8DZ  C13   C  C     0   0.610    6.6749   1.1176  -0.8465
 8DZ  O14   O  O     0  -0.451    7.3156   1.8986  -1.5097
 8DZ  O15   O  O2    0  -0.464    5.4555   1.3639  -0.4002
 8DZ  C16   C  CH2   0  -0.162    4.8553   2.6289  -0.7051
 8DZ  C17   C  CH2   0  -0.480    3.4595   2.6222  -0.1205
 8DZ  C18   C  CH2   0  -0.269    2.7469   3.9405  -0.3993
 8DZ  N19   N  NT    0  -0.415    1.4131   3.9795   0.1670
 8DZ  C20   C  CH2   0  -0.313    1.3826   4.1418   1.6104
 8DZ  C21   C  CH2   0  -0.411    0.2790   3.3031   2.2443
 8DZ  C22   C  CH2   0  -0.298   -1.1488   3.7597   1.9855
 8DZ  N23   N  NT    0  -0.416   -1.4697   3.9721   0.5819
 8DZ  C24   C  CH2   0  -0.326   -0.7956   5.1622   0.0847
 8DZ  C25   C  CH2   0  -0.254    0.5591   4.8967  -0.5601
 8DZ  C26   C  CH2   0  -0.272   -2.9072   4.0005   0.3588
 8DZ  C27   C  CH2   0  -0.482   -3.5256   2.6064   0.3789
 8DZ  C28   C  CH2   0  -0.163   -5.0200   2.6865   0.1547
 8DZ  O29   O  O2    0  -0.464   -5.5287   1.3467   0.1219
 8DZ  C30   C  C     0   0.610   -6.8304   1.1757  -0.0326
 8DZ  O31   O  O     0  -0.451   -7.6192   2.0876  -0.1145
 8DZ  C32   C  CR6   0  -0.061   -7.2169  -0.2578  -0.0970
 8DZ  C33   C  CR16  0  -0.438   -8.5730  -0.5514  -0.1882
 8DZ  C34   C  CR6   0   0.356   -8.9839  -1.8774  -0.2579
 8DZ  C35   C  CR6   0   0.192   -8.0335  -2.9032  -0.2311
 8DZ  C36   C  CR6   0   0.360   -6.6716  -2.5955  -0.1487
 8DZ  C37   C  CR16  0  -0.449   -6.2609  -1.2682  -0.0742
 8DZ  O38   O  O2    0  -0.462   -5.8406  -3.6491  -0.1402
 8DZ  C39   C  CH3   0  -0.442   -4.4485  -3.4093  -0.0689
 8DZ  O40   O  O2    0  -0.478   -8.4333  -4.1963  -0.2669
 8DZ  C41   C  CH3   0  -0.411   -8.5356  -4.7454  -1.5764
 8DZ  O42   O  O2    0  -0.463  -10.2627  -2.2753  -0.3463
 8DZ  C43   C  CH3   0  -0.441  -11.2764  -1.2882  -0.3607
 8DZ  H013  H  HCH3  0   0.231   10.4629  -1.2795  -2.6981
 8DZ  H012  H  HCH3  0   0.232   11.2096  -0.5817  -1.2432
 8DZ  H011  H  HCH3  0   0.264   11.8474  -2.0825  -1.9373
 8DZ  H041  H  HCR6  0   0.285    8.9909   0.0643  -1.5253
 8DZ  H061  H  HCR6  0   0.287    5.4327  -0.7489   0.7059
 8DZ  H103  H  HCH3  0   0.226    7.2605  -5.1471  -0.2349
 8DZ  H102  H  HCH3  0   0.225    8.7002  -4.8236  -1.2250
 8DZ  H101  H  HCH3  0   0.241    8.8174  -5.8758   0.1964
 8DZ  H121  H  HCH3  0   0.232    5.0201  -1.9628   2.6214
 8DZ  H122  H  HCH3  0   0.232    4.2699  -2.6857   1.1805
 8DZ  H123  H  HCH3  0   0.264    4.6523  -3.6964   2.5863
 8DZ  H162  H  HCH2  0   0.235    5.4561   3.4341  -0.2738
 8DZ  H161  H  HCH2  0   0.236    4.8259   2.7744  -1.7879
 8DZ  H172  H  HCH2  0   0.235    2.8768   1.8064  -0.5548
 8DZ  H171  H  HCH2  0   0.237    3.5220   2.4394   0.9553
 8DZ  H182  H  HCH2  0   0.196    3.3674   4.7857  -0.0556
 8DZ  H181  H  HCH2  0   0.233    2.6545   4.0589  -1.4828
 8DZ  H202  H  HCH2  0   0.240    2.3328   3.7983   2.0228
 8DZ  H201  H  HCH2  0   0.208    1.3004   5.1977   1.9138
 8DZ  H211  H  HCH2  0   0.215    0.4035   2.2749   1.8942
 8DZ  H212  H  HCH2  0   0.218    0.4223   3.2875   3.3285
 8DZ  H221  H  HCH2  0   0.235   -1.8139   2.9981   2.3959
 8DZ  H222  H  HCH2  0   0.191   -1.3460   4.6802   2.5632
 8DZ  H241  H  HCH2  0   0.245   -1.4106   5.6399  -0.6800
 8DZ  H242  H  HCH2  0   0.204   -0.6877   5.9105   0.8840
 8DZ  H251  H  HCH2  0   0.186    1.0345   5.8825  -0.7041
 8DZ  H252  H  HCH2  0   0.218    0.4014   4.4828  -1.5613
 8DZ  H261  H  HCH2  0   0.194   -3.4255   4.6505   1.0849
 8DZ  H262  H  HCH2  0   0.236   -3.0920   4.4354  -0.6262
 8DZ  H272  H  HCH2  0   0.237   -3.0596   2.0025  -0.4034
 8DZ  H271  H  HCH2  0   0.239   -3.3324   2.1108   1.3329
 8DZ  H281  H  HCH2  0   0.236   -5.5054   3.2483   0.9565
 8DZ  H282  H  HCH2  0   0.235   -5.2489   3.1847  -0.7909
 8DZ  H331  H  HCR6  0   0.286   -9.2893   0.2572  -0.2044
 8DZ  H371  H  HCR6  0   0.287   -5.2116  -1.0215  -0.0047
 8DZ  H391  H  HCH3  0   0.264   -3.9683  -4.3843  -0.0887
 8DZ  H392  H  HCH3  0   0.231   -4.0913  -2.8233  -0.9197
 8DZ  H393  H  HCH3  0   0.231   -4.1688  -2.8978   0.8557
 8DZ  H411  H  HCH3  0   0.240   -8.8486  -5.7815  -1.4635
 8DZ  H413  H  HCH3  0   0.225   -9.2792  -4.2182  -2.1786
 8DZ  H412  H  HCH3  0   0.225   -7.5771  -4.7237  -2.0998
 8DZ  H432  H  HCH3  0   0.264  -12.2209  -1.8201  -0.4413
 8DZ  H431  H  HCH3  0   0.232  -11.2832  -0.6981   0.5590
 8DZ  H433  H  HCH3  0   0.231  -11.1781  -0.6136  -1.2147

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
 8DZ  C10  O09   single    1.424  0.020  1.424
 8DZ  O09  C08   single    1.354  0.020  1.354
 8DZ  O11  C07   single    1.342  0.020  1.342
 8DZ  O11  C12   single    1.415  0.020  1.415
 8DZ  C08  C07   aromatic  1.399  0.020  1.399
 8DZ  C08  C03   aromatic  1.399  0.020  1.399
 8DZ  O02  C03   single    1.342  0.020  1.342
 8DZ  O02  C01   single    1.415  0.020  1.415
 8DZ  C07  C06   aromatic  1.391  0.020  1.391
 8DZ  C03  C04   aromatic  1.390  0.020  1.390
 8DZ  C06  C05   aromatic  1.391  0.020  1.391
 8DZ  C04  C05   aromatic  1.391  0.020  1.391
 8DZ  C05  C13   single    1.486  0.020  1.486
 8DZ  C13  O15   single    1.322  0.020  1.322
 8DZ  C13  O14   double    1.208  0.020  1.208
 8DZ  O15  C16   single    1.433  0.020  1.433
 8DZ  C17  C16   single    1.513  0.020  1.513
 8DZ  C17  C18   single    1.524  0.020  1.524
 8DZ  C41  O40   single    1.424  0.020  1.424
 8DZ  O40  C35   single    1.354  0.020  1.354
 8DZ  O42  C43   single    1.415  0.020  1.415
 8DZ  O42  C34   single    1.342  0.020  1.342
 8DZ  C18  N19   single    1.450  0.020  1.450
 8DZ  C35  C34   aromatic  1.399  0.020  1.399
 8DZ  C35  C36   aromatic  1.399  0.020  1.399
 8DZ  N19  C20   single    1.453  0.020  1.453
 8DZ  N19  C25   single    1.449  0.020  1.449
 8DZ  C34  C33   aromatic  1.390  0.020  1.390
 8DZ  C20  C21   single    1.524  0.020  1.524
 8DZ  O38  C36   single    1.342  0.020  1.342
 8DZ  O38  C39   single    1.414  0.020  1.414
 8DZ  C36  C37   aromatic  1.391  0.020  1.391
 8DZ  C21  C22   single    1.521  0.020  1.521
 8DZ  C25  C24   single    1.524  0.020  1.524
 8DZ  C33  C32   aromatic  1.391  0.020  1.391
 8DZ  C37  C32   aromatic  1.391  0.020  1.391
 8DZ  C22  N23   single    1.455  0.020  1.455
 8DZ  C32  C30   single    1.486  0.020  1.486
 8DZ  C24  N23   single    1.455  0.020  1.455
 8DZ  N23  C26   single    1.455  0.020  1.455
 8DZ  C26  C27   single    1.525  0.020  1.525
 8DZ  C30  O29   single    1.322  0.020  1.322
 8DZ  C30  O31   double    1.208  0.020  1.208
 8DZ  C27  C28   single    1.513  0.020  1.513
 8DZ  O29  C28   single    1.433  0.020  1.433
 8DZ  C01  H013  single    0.970  0.020  1.090
 8DZ  C01  H012  single    0.970  0.020  1.090
 8DZ  C01  H011  single    0.970  0.020  1.090
 8DZ  C04  H041  single    0.930  0.020  1.080
 8DZ  C06  H061  single    0.930  0.020  1.080
 8DZ  C10  H103  single    0.970  0.020  1.090
 8DZ  C10  H102  single    0.970  0.020  1.090
 8DZ  C10  H101  single    0.970  0.020  1.090
 8DZ  C12  H121  single    0.970  0.020  1.090
 8DZ  C12  H122  single    0.970  0.020  1.090
 8DZ  C12  H123  single    0.970  0.020  1.090
 8DZ  C16  H162  single    0.970  0.020  1.090
 8DZ  C16  H161  single    0.970  0.020  1.090
 8DZ  C17  H172  single    0.970  0.020  1.090
 8DZ  C17  H171  single    0.970  0.020  1.090
 8DZ  C18  H182  single    0.970  0.020  1.090
 8DZ  C18  H181  single    0.970  0.020  1.090
 8DZ  C20  H202  single    0.970  0.020  1.090
 8DZ  C20  H201  single    0.970  0.020  1.090
 8DZ  C21  H211  single    0.970  0.020  1.090
 8DZ  C21  H212  single    0.970  0.020  1.090
 8DZ  C22  H221  single    0.970  0.020  1.090
 8DZ  C22  H222  single    0.970  0.020  1.090
 8DZ  C24  H241  single    0.970  0.020  1.090
 8DZ  C24  H242  single    0.970  0.020  1.090
 8DZ  C25  H251  single    0.970  0.020  1.090
 8DZ  C25  H252  single    0.970  0.020  1.090
 8DZ  C26  H261  single    0.970  0.020  1.090
 8DZ  C26  H262  single    0.970  0.020  1.090
 8DZ  C27  H272  single    0.970  0.020  1.090
 8DZ  C27  H271  single    0.970  0.020  1.090
 8DZ  C28  H281  single    0.970  0.020  1.090
 8DZ  C28  H282  single    0.970  0.020  1.090
 8DZ  C33  H331  single    0.930  0.020  1.080
 8DZ  C37  H371  single    0.930  0.020  1.080
 8DZ  C39  H391  single    0.970  0.020  1.090
 8DZ  C39  H392  single    0.970  0.020  1.090
 8DZ  C39  H393  single    0.970  0.020  1.090
 8DZ  C41  H411  single    0.970  0.020  1.090
 8DZ  C41  H413  single    0.970  0.020  1.090
 8DZ  C41  H412  single    0.970  0.020  1.090
 8DZ  C43  H432  single    0.970  0.020  1.090
 8DZ  C43  H431  single    0.970  0.020  1.090
 8DZ  C43  H433  single    0.970  0.020  1.090

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
 8DZ  H011  C01  H012  108.81  3.000
 8DZ  H011  C01  H013  108.80  3.000
 8DZ  H012  C01  H013  108.90  3.000
 8DZ  H011  C01  O02   106.42  3.000
 8DZ  H012  C01  O02   111.85  3.000
 8DZ  H013  C01  O02   111.94  3.000
 8DZ  C03   O02  C01   118.36  3.000
 8DZ  C08   C03  C04   119.92  3.000
 8DZ  C04   C03  O02   124.54  3.000
 8DZ  C08   C03  O02   115.54  3.000
 8DZ  H041  C04  C05   119.32  3.000
 8DZ  H041  C04  C03   121.19  3.000
 8DZ  C05   C04  C03   119.48  3.000
 8DZ  C13   C05  C06   121.31  3.000
 8DZ  C13   C05  C04   117.51  3.000
 8DZ  C06   C05  C04   121.18  3.000
 8DZ  H061  C06  C07   120.49  3.000
 8DZ  H061  C06  C05   120.18  3.000
 8DZ  C07   C06  C05   119.34  3.000
 8DZ  O11   C07  C08   115.54  3.000
 8DZ  C08   C07  C06   120.01  3.000
 8DZ  O11   C07  C06   124.44  3.000
 8DZ  O09   C08  C07   120.12  3.000
 8DZ  C07   C08  C03   120.06  3.000
 8DZ  O09   C08  C03   119.81  3.000
 8DZ  C10   O09  C08   114.43  3.000
 8DZ  H101  C10  H102  108.74  3.000
 8DZ  H101  C10  H103  108.77  3.000
 8DZ  H102  C10  H103  108.87  3.000
 8DZ  H101  C10  O09   107.04  3.000
 8DZ  H102  C10  O09   111.67  3.000
 8DZ  H103  C10  O09   111.66  3.000
 8DZ  C12   O11  C07   118.39  3.000
 8DZ  H123  C12  H122  108.86  3.000
 8DZ  H123  C12  H121  108.82  3.000
 8DZ  H122  C12  H121  108.87  3.000
 8DZ  H123  C12  O11   106.40  3.000
 8DZ  H122  C12  O11   111.92  3.000
 8DZ  H121  C12  O11   111.87  3.000
 8DZ  O15   C13  O14   123.64  3.000
 8DZ  O14   C13  C05   123.80  3.000
 8DZ  O15   C13  C05   112.55  3.000
 8DZ  C16   O15  C13   118.63  3.000
 8DZ  H161  C16  H162  107.91  3.000
 8DZ  H161  C16  C17   111.01  3.000
 8DZ  H162  C16  C17   110.96  3.000
 8DZ  H161  C16  O15   109.85  3.000
 8DZ  H162  C16  O15   109.64  3.000
 8DZ  C17   C16  O15   107.47  3.000
 8DZ  H171  C17  H172  107.27  3.000
 8DZ  H171  C17  C18   110.57  3.000
 8DZ  H172  C17  C18   108.89  3.000
 8DZ  H171  C17  C16   109.16  3.000
 8DZ  H172  C17  C16   109.98  3.000
 8DZ  C18   C17  C16   110.90  3.000
 8DZ  H181  C18  H182  105.85  3.000
 8DZ  H181  C18  N19   107.84  3.000
 8DZ  H182  C18  N19   112.03  3.000
 8DZ  H181  C18  C17   108.32  3.000
 8DZ  H182  C18  C17   110.04  3.000
 8DZ  N19   C18  C17   112.45  3.000
 8DZ  C25   N19  C20   114.55  3.000
 8DZ  C25   N19  C18   111.30  3.000
 8DZ  C20   N19  C18   114.24  3.000
 8DZ  H201  C20  H202  105.23  3.000
 8DZ  H201  C20  C21   111.03  3.000
 8DZ  H202  C20  C21   107.46  3.000
 8DZ  H201  C20  N19   112.47  3.000
 8DZ  H202  C20  N19   108.78  3.000
 8DZ  C21   C20  N19   111.52  3.000
 8DZ  H212  C21  H211  106.81  3.000
 8DZ  H212  C21  C22   107.21  3.000
 8DZ  H211  C21  C22   109.55  3.000
 8DZ  H212  C21  C20   108.98  3.000
 8DZ  H211  C21  C20   107.57  3.000
 8DZ  C22   C21  C20   116.34  3.000
 8DZ  H222  C22  H221  106.03  3.000
 8DZ  H222  C22  N23   110.09  3.000
 8DZ  H221  C22  N23   109.28  3.000
 8DZ  H222  C22  C21   109.19  3.000
 8DZ  H221  C22  C21   107.37  3.000
 8DZ  N23   C22  C21   114.50  3.000
 8DZ  C26   N23  C24   112.91  3.000
 8DZ  C26   N23  C22   111.62  3.000
 8DZ  C24   N23  C22   110.28  3.000
 8DZ  H242  C24  H241  105.46  3.000
 8DZ  H242  C24  C25   109.80  3.000
 8DZ  H241  C24  C25   106.30  3.000
 8DZ  H242  C24  N23   110.70  3.000
 8DZ  H241  C24  N23   109.65  3.000
 8DZ  C25   C24  N23   114.45  3.000
 8DZ  H252  C25  H251  106.28  3.000
 8DZ  H252  C25  C24   108.96  3.000
 8DZ  H251  C25  C24   106.41  3.000
 8DZ  H252  C25  N19   107.73  3.000
 8DZ  H251  C25  N19   112.15  3.000
 8DZ  C24   C25  N19   114.96  3.000
 8DZ  H262  C26  H261  106.22  3.000
 8DZ  H262  C26  C27   107.89  3.000
 8DZ  H261  C26  C27   109.83  3.000
 8DZ  H262  C26  N23   108.25  3.000
 8DZ  H261  C26  N23   111.99  3.000
 8DZ  C27   C26  N23   112.38  3.000
 8DZ  H271  C27  H272  107.40  3.000
 8DZ  H271  C27  C28   109.15  3.000
 8DZ  H272  C27  C28   110.14  3.000
 8DZ  H271  C27  C26   110.77  3.000
 8DZ  H272  C27  C26   108.83  3.000
 8DZ  C28   C27  C26   110.49  3.000
 8DZ  H282  C28  H281  107.90  3.000
 8DZ  H282  C28  O29   109.39  3.000
 8DZ  H281  C28  O29   109.86  3.000
 8DZ  H282  C28  C27   111.04  3.000
 8DZ  H281  C28  C27   110.92  3.000
 8DZ  O29   C28  C27   107.72  3.000
 8DZ  C30   O29  C28   118.23  3.000
 8DZ  C32   C30  O31   123.72  3.000
 8DZ  O31   C30  O29   123.57  3.000
 8DZ  C32   C30  O29   112.70  3.000
 8DZ  C37   C32  C33   121.19  3.000
 8DZ  C37   C32  C30   121.41  3.000
 8DZ  C33   C32  C30   117.40  3.000
 8DZ  H331  C33  C34   121.15  3.000
 8DZ  H331  C33  C32   119.31  3.000
 8DZ  C34   C33  C32   119.54  3.000
 8DZ  O42   C34  C35   115.55  3.000
 8DZ  C35   C34  C33   119.86  3.000
 8DZ  O42   C34  C33   124.59  3.000
 8DZ  O40   C35  C36   119.95  3.000
 8DZ  C36   C35  C34   120.09  3.000
 8DZ  O40   C35  C34   119.95  3.000
 8DZ  O38   C36  C37   124.46  3.000
 8DZ  C37   C36  C35   120.03  3.000
 8DZ  O38   C36  C35   115.51  3.000
 8DZ  H371  C37  C36   120.54  3.000
 8DZ  H371  C37  C32   120.18  3.000
 8DZ  C36   C37  C32   119.28  3.000
 8DZ  C39   O38  C36   118.47  3.000
 8DZ  H393  C39  H392  108.90  3.000
 8DZ  H393  C39  H391  108.79  3.000
 8DZ  H392  C39  H391  108.81  3.000
 8DZ  H393  C39  O38   111.95  3.000
 8DZ  H392  C39  O38   111.92  3.000
 8DZ  H391  C39  O38   106.37  3.000
 8DZ  C41   O40  C35   114.45  3.000
 8DZ  H412  C41  H413  108.87  3.000
 8DZ  H412  C41  H411  108.73  3.000
 8DZ  H413  C41  H411  108.72  3.000
 8DZ  H412  C41  O40   111.72  3.000
 8DZ  H413  C41  O40   111.70  3.000
 8DZ  H411  C41  O40   107.01  3.000
 8DZ  C43   O42  C34   118.45  3.000
 8DZ  H433  C43  H431  108.96  3.000
 8DZ  H433  C43  H432  108.80  3.000
 8DZ  H431  C43  H432  108.74  3.000
 8DZ  H433  C43  O42   111.98  3.000
 8DZ  H431  C43  O42   111.88  3.000
 8DZ  H432  C43  O42   106.38  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
 8DZ  CONST_01  C06   C07  C08  C03     0.00   0.0  0
 8DZ  CONST_02  C06   C05  C04  C03     0.00   0.0  0
 8DZ  CONST_03  C07   C08  C03  C04     0.00   0.0  0
 8DZ  CONST_04  C07   C06  C05  C04     0.00   0.0  0
 8DZ  CONST_05  C08   C07  C06  C05     0.00   0.0  0
 8DZ  CONST_06  C08   C03  C04  C05     0.00   0.0  0
 8DZ  CONST_07  C35   C34  C33  C32     0.00   0.0  0
 8DZ  CONST_08  C35   C36  C37  C32     0.00   0.0  0
 8DZ  CONST_09  C36   C35  C34  C33     0.00   0.0  0
 8DZ  CONST_10  C36   C37  C32  C33     0.00   0.0  0
 8DZ  CONST_11  C37   C36  C35  C34     0.00   0.0  0
 8DZ  CONST_12  C37   C32  C33  C34     0.00   0.0  0
 8DZ  CONST_13  C07   C08  C03  O02   180.00   0.0  0
 8DZ  CONST_14  C05   C04  C03  O02   180.00   0.0  0
 8DZ  CONST_15  O11   C07  C08  C03   180.00   0.0  0
 8DZ  CONST_16  C13   C05  C04  C03   180.00   0.0  0
 8DZ  CONST_17  O09   C08  C03  C04   180.00   0.0  0
 8DZ  CONST_18  O11   C07  C06  C05   180.00   0.0  0
 8DZ  CONST_19  O09   C08  C07  C06   180.00   0.0  0
 8DZ  CONST_20  C13   C05  C06  C07   180.00   0.0  0
 8DZ  CONST_21  C34   C33  C32  C30   180.00   0.0  0
 8DZ  CONST_22  C36   C37  C32  C30   180.00   0.0  0
 8DZ  CONST_23  O42   C34  C33  C32   180.00   0.0  0
 8DZ  CONST_24  O38   C36  C37  C32   180.00   0.0  0
 8DZ  CONST_25  O40   C35  C34  C33   180.00   0.0  0
 8DZ  CONST_26  O38   C36  C35  C34   180.00   0.0  0
 8DZ  CONST_27  O42   C34  C35  C36   180.00   0.0  0
 8DZ  CONST_28  O40   C35  C36  C37   180.00   0.0  0
 8DZ  CONST_29  H061  C06  C05  C04   180.00   0.0  0
 8DZ  CONST_30  H041  C04  C05  C06   180.00   0.0  0
 8DZ  CONST_31  H371  C37  C32  C33   180.00   0.0  0
 8DZ  CONST_32  H331  C33  C34  C35   180.00   0.0  0
 8DZ  Var_01    C08   C03  O02  C01  -179.08  30.0  2
 8DZ  Var_02    O15   C13  C05  C04   177.83  30.0  2
 8DZ  Var_03    C33   C32  C30  O29   176.71  30.0  2
 8DZ  Var_04    N19   C18  C17  C16  -178.99  30.0  3
 8DZ  Var_05    C28   C27  C26  N23   179.53  30.0  3
 8DZ  Var_06    C32   C30  O29  C28   177.99  30.0  1
 8DZ  Var_07    H013  C01  O02  C03   -61.33  30.0  3
 8DZ  Var_08    H121  C12  O11  C07   -60.99  30.0  3
 8DZ  Var_09    H103  C10  O09  C08   -61.78  30.0  3
 8DZ  Var_10    H432  C43  O42  C34   179.72  30.0  3
 8DZ  Var_11    H411  C41  O40  C35   179.23  30.0  3
 8DZ  Var_12    H391  C39  O38  C36  -179.22  30.0  3
 8DZ  Var_13    C17   C16  O15  C13   178.04  30.0  3
 8DZ  Var_14    C18   C17  C16  O15   179.91  30.0  1
 8DZ  Var_15    O29   C28  C27  C26   177.32  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
 8DZ  plan-1  O02   0.020
 8DZ  plan-1  C03   0.020
 8DZ  plan-1  C04   0.020
 8DZ  plan-1  C05   0.020
 8DZ  plan-1  C06   0.020
 8DZ  plan-1  C07   0.020
 8DZ  plan-1  C08   0.020
 8DZ  plan-1  O09   0.020
 8DZ  plan-1  O11   0.020
 8DZ  plan-1  C13   0.020
 8DZ  plan-1  H041  0.020
 8DZ  plan-1  H061  0.020
 8DZ  plan-2  C30   0.020
 8DZ  plan-2  C32   0.020
 8DZ  plan-2  C33   0.020
 8DZ  plan-2  C34   0.020
 8DZ  plan-2  C35   0.020
 8DZ  plan-2  C36   0.020
 8DZ  plan-2  C37   0.020
 8DZ  plan-2  O38   0.020
 8DZ  plan-2  O40   0.020
 8DZ  plan-2  O42   0.020
 8DZ  plan-2  H331  0.020
 8DZ  plan-2  H371  0.020
 8DZ  plan-3  C05   0.020
 8DZ  plan-3  C13   0.020
 8DZ  plan-3  O14   0.020
 8DZ  plan-3  O15   0.020
 8DZ  plan-4  O29   0.020
 8DZ  plan-4  C30   0.020
 8DZ  plan-4  O31   0.020
 8DZ  plan-4  C32   0.020

