# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 16:10:16 2020
#   Inital geometry file: a 205 line input string
#   Ligand name: 1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(\C=C\CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
#
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
 WPI  WPI  1,4-bis[(4E)-5-(3,4,5-trimethoxyphenyl)pent-4-en-1-yl]-1,4-diazepane  ligand  89  41  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WPI
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
 WPI  C1   C  CR6   0   0.158   -8.9426  -2.6451  -0.3254
 WPI  C2   C  CR6   0   0.368   -7.7796  -2.3839  -1.0598
 WPI  C3   C  CR6   0   0.351   -9.4384  -1.6748   0.5468
 WPI  O4   O  O2    0  -0.481   -9.5856  -3.8336  -0.4710
 WPI  C5   C  CR16  0  -0.518   -7.1319  -1.1607  -0.9365
 WPI  O6   O  O2    0  -0.466   -7.3693  -3.3820  -1.8618
 WPI  C7   C  CR16  0  -0.500   -8.7852  -0.4502   0.6681
 WPI  O8   O  O2    0  -0.464  -10.5529  -2.0102   1.2199
 WPI  C9   C  CH3   0  -0.408   -9.1629  -4.8395   0.4405
 WPI  C10  C  CR6   0   0.197   -7.6349  -0.1867  -0.0732
 WPI  C11  C  CH3   0  -0.439   -6.1992  -3.1887  -2.6314
 WPI  C12  C  CH3   0  -0.438  -11.1038  -1.0712   2.1219
 WPI  C13  C  C1    0  -0.304   -6.9953   1.1228   0.0935
 WPI  C14  C  C1    0  -0.202   -5.9702   1.6150  -0.6049
 WPI  C16  C  CH2   0  -0.485   -5.3587   2.9540  -0.3568
 WPI  C18  C  CH2   0  -0.449   -3.8750   2.8606   0.0064
 WPI  C19  C  CH2   0  -0.299   -3.3087   4.2407   0.3526
 WPI  N20  N  NT    0  -0.407   -1.8843   4.3295   0.6090
 WPI  C21  C  CH2   0  -0.297   -1.0704   4.0686  -0.5641
 WPI  C22  C  CH2   0  -0.273   -1.4784   3.6020   1.7931
 WPI  C23  C  CH2   0  -0.320    0.3300   4.6775  -0.4458
 WPI  C24  C  CH2   0  -0.477   -0.0331   3.8334   2.2244
 WPI  N25  N  NT    0  -0.413    1.3791   3.8590   0.1357
 WPI  C26  C  CH2   0  -0.277    1.0154   3.1492   1.3541
 WPI  C27  C  CH2   0  -0.263    2.0071   2.9711  -0.8234
 WPI  C28  C  CH2   0  -0.439    3.3486   2.4222  -0.3525
 WPI  C29  C  CH2   0  -0.485    4.0279   1.6054  -1.4530
 WPI  C30  C  C1    0  -0.207    5.3943   1.1412  -1.0695
 WPI  C31  C  C1    0  -0.302    5.7488  -0.1396  -0.9531
 WPI  C33  C  CR6   0   0.197    7.0739  -0.6640  -0.6037
 WPI  C35  C  CR16  0  -0.500    7.2076  -2.0419  -0.4419
 WPI  C36  C  CR16  0  -0.519    8.1885   0.1612  -0.4467
 WPI  C37  C  CR6   0   0.351    8.4443  -2.5981  -0.1229
 WPI  C38  C  CR6   0   0.368    9.4231  -0.3893  -0.1247
 WPI  C39  C  CR6   0   0.160    9.5600  -1.7738   0.0298
 WPI  O40  O  O2    0  -0.465    8.6652  -3.9134   0.0466
 WPI  O41  O  O2    0  -0.466   10.5510   0.3221   0.0472
 WPI  O42  O  O2    0  -0.481   10.7777  -2.3113   0.3026
 WPI  C43  C  CH3   0  -0.439    7.5753  -4.8027  -0.0944
 WPI  C44  C  CH3   0  -0.438   10.4948   1.7248  -0.1188
 WPI  C45  C  CH3   0  -0.408   11.0581  -2.4601   1.6879
 WPI  H1   H  HCR6  0   0.271   -6.2311  -0.9609  -1.4995
 WPI  H2   H  HCR6  0   0.276   -9.1624   0.3143   1.3344
 WPI  H3   H  HCH3  0   0.236   -9.7048  -5.7496   0.1887
 WPI  H4   H  HCH3  0   0.220   -8.0913  -5.0367   0.3575
 WPI  H5   H  HCH3  0   0.222   -9.3913  -4.5710   1.4747
 WPI  H6   H  HCH3  0   0.229   -6.3011  -2.3518  -3.3270
 WPI  H7   H  HCH3  0   0.229   -5.3201  -3.0191  -2.0042
 WPI  H8   H  HCH3  0   0.262   -6.0519  -4.1027  -3.2013
 WPI  H9   H  HCH3  0   0.261  -11.9888  -1.5374   2.5476
 WPI  H10  H  HCH3  0   0.229  -10.4117  -0.8259   2.9317
 WPI  H11  H  HCH3  0   0.229  -11.4007  -0.1468   1.6202
 WPI  H12  H  H     0   0.238   -7.4285   1.7473   0.8708
 WPI  H14  H  H     0   0.243   -5.5180   1.0277  -1.4005
 WPI  H16  H  HCH2  0   0.235   -5.4586   3.5756  -1.2538
 WPI  H17  H  HCH2  0   0.233   -5.9056   3.4680   0.4393
 WPI  H18  H  HCH2  0   0.227   -3.7536   2.1770   0.8507
 WPI  H19  H  HCH2  0   0.226   -3.3228   2.4248  -0.8321
 WPI  H20  H  HCH2  0   0.224   -3.5438   4.9297  -0.4660
 WPI  H21  H  HCH2  0   0.225   -3.8379   4.6235   1.2322
 WPI  H23  H  HCH2  0   0.199   -0.9959   2.9961  -0.8109
 WPI  H24  H  HCH2  0   0.231   -1.5701   4.5398  -1.4146
 WPI  H25  H  HCH2  0   0.226   -2.1363   3.9129   2.6099
 WPI  H26  H  HCH2  0   0.185   -1.6170   2.5125   1.6839
 WPI  H27  H  HCH2  0   0.236    0.6711   4.9655  -1.4422
 WPI  H28  H  HCH2  0   0.226    0.2323   5.6114   0.1165
 WPI  H29  H  HCH2  0   0.230    0.1752   4.9011   2.3325
 WPI  H30  H  HCH2  0   0.244    0.0634   3.4067   3.2257
 WPI  H32  H  HCH2  0   0.231    1.9188   3.0029   1.9527
 WPI  H33  H  HCH2  0   0.184    0.6451   2.1347   1.1210
 WPI  H34  H  HCH2  0   0.184    1.3537   2.1208  -1.0936
 WPI  H35  H  HCH2  0   0.224    2.1785   3.5320  -1.7468
 WPI  H36  H  HCH2  0   0.220    3.9885   3.2593  -0.0566
 WPI  H37  H  HCH2  0   0.232    3.2260   1.7904   0.5308
 WPI  H38  H  HCH2  0   0.235    3.4027   0.7483  -1.7194
 WPI  H39  H  HCH2  0   0.234    4.1048   2.2273  -2.3521
 WPI  H40  H  H     0   0.244    6.1200   1.9283  -0.8802
 WPI  H42  H  H     0   0.238    4.9916  -0.8983  -1.1349
 WPI  H44  H  HCR6  0   0.277    6.3346  -2.6694  -0.5655
 WPI  H45  H  HCR6  0   0.272    8.0860   1.2290  -0.5800
 WPI  H46  H  HCH3  0   0.229    7.1444  -4.7670  -1.0982
 WPI  H47  H  HCH3  0   0.261    7.9685  -5.8009   0.0813
 WPI  H48  H  HCH3  0   0.229    6.7867  -4.6015   0.6351
 WPI  H49  H  HCH3  0   0.229   10.1927   2.0045  -1.1312
 WPI  H50  H  HCH3  0   0.228    9.8135   2.1950   0.5947
 WPI  H51  H  HCH3  0   0.261   11.5003   2.0964   0.0619
 WPI  H52  H  HCH3  0   0.221   11.0437  -1.5008   2.2114
 WPI  H53  H  HCH3  0   0.221   10.3523  -3.1371   2.1751
 WPI  H54  H  HCH3  0   0.236   12.0575  -2.8842   1.7690

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
 WPI  C12  O8   single    1.414  0.020  1.414
 WPI  O8   C3   single    1.344  0.020  1.344
 WPI  C7   C3   aromatic  1.393  0.020  1.393
 WPI  C7   C10  aromatic  1.394  0.020  1.394
 WPI  C3   C1   aromatic  1.396  0.020  1.396
 WPI  C13  C10  single    1.467  0.020  1.467
 WPI  C13  C14  double    1.334  0.020  1.334
 WPI  C10  C5   aromatic  1.395  0.020  1.395
 WPI  C1   O4   single    1.359  0.020  1.359
 WPI  C1   C2   aromatic  1.400  0.020  1.400
 WPI  C9   O4   single    1.422  0.020  1.422
 WPI  C5   C2   aromatic  1.390  0.020  1.390
 WPI  C2   O6   single    1.345  0.020  1.345
 WPI  C14  C16  single    1.493  0.020  1.493
 WPI  C21  C23  single    1.532  0.020  1.532
 WPI  C21  N20  single    1.451  0.020  1.451
 WPI  C16  C18  single    1.530  0.020  1.530
 WPI  C23  N25  single    1.452  0.020  1.452
 WPI  C19  C18  single    1.531  0.020  1.531
 WPI  C19  N20  single    1.450  0.020  1.450
 WPI  N20  C22  single    1.448  0.020  1.448
 WPI  O6   C11  single    1.414  0.020  1.414
 WPI  N25  C27  single    1.450  0.020  1.450
 WPI  N25  C26  single    1.456  0.020  1.456
 WPI  C27  C28  single    1.524  0.020  1.524
 WPI  C22  C24  single    1.526  0.020  1.526
 WPI  C26  C24  single    1.525  0.020  1.525
 WPI  C28  C29  single    1.530  0.020  1.530
 WPI  C29  C30  single    1.493  0.020  1.493
 WPI  C31  C33  single    1.467  0.020  1.467
 WPI  C31  C30  double    1.334  0.020  1.334
 WPI  C36  C33  aromatic  1.396  0.020  1.396
 WPI  C36  C38  aromatic  1.390  0.020  1.390
 WPI  O41  C44  single    1.414  0.020  1.414
 WPI  O41  C38  single    1.344  0.020  1.344
 WPI  C33  C35  aromatic  1.394  0.020  1.394
 WPI  C38  C39  aromatic  1.400  0.020  1.400
 WPI  C35  C37  aromatic  1.393  0.020  1.393
 WPI  C39  C37  aromatic  1.395  0.020  1.395
 WPI  C39  O42  single    1.359  0.020  1.359
 WPI  C37  O40  single    1.344  0.020  1.344
 WPI  O42  C45  single    1.421  0.020  1.421
 WPI  O40  C43  single    1.414  0.020  1.414
 WPI  C5   H1   single    0.930  0.020  1.080
 WPI  C7   H2   single    0.930  0.020  1.080
 WPI  C9   H3   single    0.970  0.020  1.090
 WPI  C9   H4   single    0.970  0.020  1.090
 WPI  C9   H5   single    0.970  0.020  1.090
 WPI  C11  H6   single    0.970  0.020  1.090
 WPI  C11  H7   single    0.970  0.020  1.090
 WPI  C11  H8   single    0.970  0.020  1.090
 WPI  C12  H9   single    0.970  0.020  1.090
 WPI  C12  H10  single    0.970  0.020  1.090
 WPI  C12  H11  single    0.970  0.020  1.090
 WPI  C13  H12  single    0.930  0.020  1.080
 WPI  C14  H14  single    0.930  0.020  1.080
 WPI  C16  H16  single    0.970  0.020  1.090
 WPI  C16  H17  single    0.970  0.020  1.090
 WPI  C18  H18  single    0.970  0.020  1.090
 WPI  C18  H19  single    0.970  0.020  1.090
 WPI  C19  H20  single    0.970  0.020  1.090
 WPI  C19  H21  single    0.970  0.020  1.090
 WPI  C21  H23  single    0.970  0.020  1.090
 WPI  C21  H24  single    0.970  0.020  1.090
 WPI  C22  H25  single    0.970  0.020  1.090
 WPI  C22  H26  single    0.970  0.020  1.090
 WPI  C23  H27  single    0.970  0.020  1.090
 WPI  C23  H28  single    0.970  0.020  1.090
 WPI  C24  H29  single    0.970  0.020  1.090
 WPI  C24  H30  single    0.970  0.020  1.090
 WPI  C26  H32  single    0.970  0.020  1.090
 WPI  C26  H33  single    0.970  0.020  1.090
 WPI  C27  H34  single    0.970  0.020  1.090
 WPI  C27  H35  single    0.970  0.020  1.090
 WPI  C28  H36  single    0.970  0.020  1.090
 WPI  C28  H37  single    0.970  0.020  1.090
 WPI  C29  H38  single    0.970  0.020  1.090
 WPI  C29  H39  single    0.970  0.020  1.090
 WPI  C30  H40  single    0.930  0.020  1.080
 WPI  C31  H42  single    0.930  0.020  1.080
 WPI  C35  H44  single    0.930  0.020  1.080
 WPI  C36  H45  single    0.930  0.020  1.080
 WPI  C43  H46  single    0.970  0.020  1.090
 WPI  C43  H47  single    0.970  0.020  1.090
 WPI  C43  H48  single    0.970  0.020  1.090
 WPI  C44  H49  single    0.970  0.020  1.090
 WPI  C44  H50  single    0.970  0.020  1.090
 WPI  C44  H51  single    0.970  0.020  1.090
 WPI  C45  H52  single    0.970  0.020  1.090
 WPI  C45  H53  single    0.970  0.020  1.090
 WPI  C45  H54  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
 WPI  O4   C1   C3   120.46  3.000
 WPI  O4   C1   C2   119.99  3.000
 WPI  C3   C1   C2   119.55  3.000
 WPI  O6   C2   C5   124.34  3.000
 WPI  O6   C2   C1   115.34  3.000
 WPI  C5   C2   C1   120.32  3.000
 WPI  O8   C3   C7   124.36  3.000
 WPI  C7   C3   C1   119.93  3.000
 WPI  O8   C3   C1   115.71  3.000
 WPI  C9   O4   C1   114.16  3.000
 WPI  H1   C5   C10  119.57  3.000
 WPI  H1   C5   C2   120.33  3.000
 WPI  C10  C5   C2   120.09  3.000
 WPI  C11  O6   C2   118.41  3.000
 WPI  H2   C7   C10  118.79  3.000
 WPI  H2   C7   C3   120.75  3.000
 WPI  C10  C7   C3   120.46  3.000
 WPI  C12  O8   C3   118.47  3.000
 WPI  H5   C9   H4   108.74  3.000
 WPI  H5   C9   H3   108.68  3.000
 WPI  H4   C9   H3   108.65  3.000
 WPI  H5   C9   O4   111.77  3.000
 WPI  H4   C9   O4   111.74  3.000
 WPI  H3   C9   O4   107.16  3.000
 WPI  C13  C10  C7   117.92  3.000
 WPI  C13  C10  C5   122.43  3.000
 WPI  C7   C10  C5   119.65  3.000
 WPI  H8   C11  H7   108.80  3.000
 WPI  H8   C11  H6   108.83  3.000
 WPI  H7   C11  H6   108.74  3.000
 WPI  H8   C11  O6   106.41  3.000
 WPI  H7   C11  O6   111.99  3.000
 WPI  H6   C11  O6   111.96  3.000
 WPI  H11  C12  H10  108.80  3.000
 WPI  H11  C12  H9   108.74  3.000
 WPI  H10  C12  H9   108.76  3.000
 WPI  H11  C12  O8   112.01  3.000
 WPI  H10  C12  O8   112.03  3.000
 WPI  H9   C12  O8   106.39  3.000
 WPI  H12  C13  C14  117.93  3.000
 WPI  H12  C13  C10  114.85  3.000
 WPI  C14  C13  C10  127.21  3.000
 WPI  H14  C14  C16  115.83  3.000
 WPI  H14  C14  C13  120.21  3.000
 WPI  C16  C14  C13  123.95  3.000
 WPI  H17  C16  H16  106.47  3.000
 WPI  H17  C16  C18  109.92  3.000
 WPI  H16  C16  C18  108.50  3.000
 WPI  H17  C16  C14  109.73  3.000
 WPI  H16  C16  C14  109.60  3.000
 WPI  C18  C16  C14  112.45  3.000
 WPI  H19  C18  H18  106.66  3.000
 WPI  H19  C18  C19  110.21  3.000
 WPI  H18  C18  C19  110.36  3.000
 WPI  H19  C18  C16  109.37  3.000
 WPI  H18  C18  C16  109.22  3.000
 WPI  C19  C18  C16  110.93  3.000
 WPI  H21  C19  H20  106.05  3.000
 WPI  H21  C19  N20  108.12  3.000
 WPI  H20  C19  N20  107.72  3.000
 WPI  H21  C19  C18  108.53  3.000
 WPI  H20  C19  C18  108.58  3.000
 WPI  N20  C19  C18  117.29  3.000
 WPI  C22  N20  C21  114.42  3.000
 WPI  C22  N20  C19  112.91  3.000
 WPI  C21  N20  C19  113.38  3.000
 WPI  H24  C21  H23  106.02  3.000
 WPI  H24  C21  C23  107.86  3.000
 WPI  H23  C21  C23  110.01  3.000
 WPI  H24  C21  N20  107.16  3.000
 WPI  H23  C21  N20  113.17  3.000
 WPI  C23  C21  N20  112.26  3.000
 WPI  H26  C22  H25  106.19  3.000
 WPI  H26  C22  C24  107.26  3.000
 WPI  H25  C22  C24  108.39  3.000
 WPI  H26  C22  N20  112.33  3.000
 WPI  H25  C22  N20  107.41  3.000
 WPI  C24  C22  N20  114.87  3.000
 WPI  H28  C23  H27  105.77  3.000
 WPI  H28  C23  N25  109.86  3.000
 WPI  H27  C23  N25  106.76  3.000
 WPI  H28  C23  C21  107.30  3.000
 WPI  H27  C23  C21  108.66  3.000
 WPI  N25  C23  C21  117.86  3.000
 WPI  H30  C24  H29  105.90  3.000
 WPI  H30  C24  C26  106.68  3.000
 WPI  H29  C24  C26  111.33  3.000
 WPI  H30  C24  C22  106.46  3.000
 WPI  H29  C24  C22  110.89  3.000
 WPI  C26  C24  C22  114.96  3.000
 WPI  C27  N25  C26  111.29  3.000
 WPI  C26  N25  C23  115.43  3.000
 WPI  C27  N25  C23  113.15  3.000
 WPI  H33  C26  H32  105.64  3.000
 WPI  H33  C26  N25  110.78  3.000
 WPI  H32  C26  N25  108.48  3.000
 WPI  H33  C26  C24  107.57  3.000
 WPI  H32  C26  C24  108.40  3.000
 WPI  N25  C26  C24  115.50  3.000
 WPI  H35  C27  H34  106.30  3.000
 WPI  H35  C27  C28  107.91  3.000
 WPI  H34  C27  C28  108.58  3.000
 WPI  H35  C27  N25  108.19  3.000
 WPI  H34  C27  N25  112.12  3.000
 WPI  C28  C27  N25  113.41  3.000
 WPI  H37  C28  H36  106.81  3.000
 WPI  H37  C28  C29  108.82  3.000
 WPI  H36  C28  C29  110.08  3.000
 WPI  H37  C28  C27  111.05  3.000
 WPI  H36  C28  C27  108.83  3.000
 WPI  C29  C28  C27  111.16  3.000
 WPI  H39  C29  H38  106.55  3.000
 WPI  H39  C29  C30  108.84  3.000
 WPI  H38  C29  C30  110.00  3.000
 WPI  H39  C29  C28  108.56  3.000
 WPI  H38  C29  C28  109.87  3.000
 WPI  C30  C29  C28  112.81  3.000
 WPI  H40  C30  C31  120.17  3.000
 WPI  H40  C30  C29  115.50  3.000
 WPI  C31  C30  C29  124.33  3.000
 WPI  H42  C31  C33  114.79  3.000
 WPI  H42  C31  C30  118.06  3.000
 WPI  C33  C31  C30  127.15  3.000
 WPI  C36  C33  C35  119.66  3.000
 WPI  C35  C33  C31  117.88  3.000
 WPI  C36  C33  C31  122.46  3.000
 WPI  H44  C35  C37  120.72  3.000
 WPI  H44  C35  C33  118.85  3.000
 WPI  C37  C35  C33  120.43  3.000
 WPI  H45  C36  C38  120.27  3.000
 WPI  H45  C36  C33  119.64  3.000
 WPI  C38  C36  C33  120.09  3.000
 WPI  O40  C37  C39  115.64  3.000
 WPI  O40  C37  C35  124.42  3.000
 WPI  C39  C37  C35  119.94  3.000
 WPI  O41  C38  C39  115.29  3.000
 WPI  C39  C38  C36  120.28  3.000
 WPI  O41  C38  C36  124.43  3.000
 WPI  O42  C39  C38  120.07  3.000
 WPI  O42  C39  C37  120.32  3.000
 WPI  C38  C39  C37  119.60  3.000
 WPI  C43  O40  C37  118.44  3.000
 WPI  C44  O41  C38  118.47  3.000
 WPI  C45  O42  C39  114.45  3.000
 WPI  H48  C43  H47  108.80  3.000
 WPI  H48  C43  H46  108.81  3.000
 WPI  H47  C43  H46  108.73  3.000
 WPI  H48  C43  O40  111.96  3.000
 WPI  H47  C43  O40  106.41  3.000
 WPI  H46  C43  O40  112.02  3.000
 WPI  H51  C44  H50  108.72  3.000
 WPI  H51  C44  H49  108.80  3.000
 WPI  H50  C44  H49  108.81  3.000
 WPI  H51  C44  O41  106.43  3.000
 WPI  H50  C44  O41  112.03  3.000
 WPI  H49  C44  O41  111.95  3.000
 WPI  H54  C45  H53  108.56  3.000
 WPI  H54  C45  H52  108.56  3.000
 WPI  H53  C45  H52  108.77  3.000
 WPI  H54  C45  O42  107.12  3.000
 WPI  H53  C45  O42  111.85  3.000
 WPI  H52  C45  O42  111.87  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
 WPI  CONST_01  C10  C7   C3   C1      0.00   0.0  0
 WPI  CONST_02  C10  C5   C2   C1      0.00   0.0  0
 WPI  CONST_03  C7   C3   C1   C2      0.00   0.0  0
 WPI  CONST_04  C7   C10  C5   C2      0.00   0.0  0
 WPI  CONST_05  C5   C10  C7   C3      0.00   0.0  0
 WPI  CONST_06  C5   C2   C1   C3      0.00   0.0  0
 WPI  CONST_07  C39  C38  C36  C33     0.00   0.0  0
 WPI  CONST_08  C39  C37  C35  C33     0.00   0.0  0
 WPI  CONST_09  C38  C36  C33  C35     0.00   0.0  0
 WPI  CONST_10  C38  C39  C37  C35     0.00   0.0  0
 WPI  CONST_11  C37  C35  C33  C36     0.00   0.0  0
 WPI  CONST_12  C37  C39  C38  C36     0.00   0.0  0
 WPI  CONST_13  O8   C3   C1   C2    180.00   0.0  0
 WPI  CONST_14  C13  C10  C5   C2    180.00   0.0  0
 WPI  CONST_15  C13  C10  C7   C3    180.00   0.0  0
 WPI  CONST_16  O6   C2   C1   C3    180.00   0.0  0
 WPI  CONST_17  C7   C3   C1   O4    180.00   0.0  0
 WPI  CONST_18  C5   C2   C1   O4    180.00   0.0  0
 WPI  CONST_19  C10  C5   C2   O6    180.00   0.0  0
 WPI  CONST_20  C10  C7   C3   O8    180.00   0.0  0
 WPI  CONST_21  C38  C36  C33  C31   180.00   0.0  0
 WPI  CONST_22  C37  C35  C33  C31   180.00   0.0  0
 WPI  CONST_23  O41  C38  C36  C33   180.00   0.0  0
 WPI  CONST_24  O40  C37  C35  C33   180.00   0.0  0
 WPI  CONST_25  O42  C39  C37  C35   180.00   0.0  0
 WPI  CONST_26  O42  C39  C38  C36   180.00   0.0  0
 WPI  CONST_27  O41  C38  C39  C37   180.00   0.0  0
 WPI  CONST_28  O40  C37  C39  C38   180.00   0.0  0
 WPI  CONST_29  H2   C7   C3   C1    180.00   0.0  0
 WPI  CONST_30  H1   C5   C2   C1    180.00   0.0  0
 WPI  CONST_31  H45  C36  C33  C35   180.00   0.0  0
 WPI  CONST_32  H44  C35  C33  C36   180.00   0.0  0
 WPI  Var_01    C14  C13  C10  C5      6.76  30.0  3
 WPI  Var_02    C36  C33  C31  C30    -5.25  30.0  2
 WPI  Var_03    C16  C14  C13  C10  -178.89   0.0  2
 WPI  Var_04    C33  C31  C30  C29   178.89   0.0  2
 WPI  Var_05    N20  C19  C18  C16  -174.94  30.0  1
 WPI  Var_06    C29  C28  C27  N25  -174.43  30.0  3
 WPI  Var_07    H3   C9   O4   C1   -176.87  30.0  3
 WPI  Var_08    H6   C11  O6   C2    -61.02  30.0  3
 WPI  Var_09    H9   C12  O8   C3    179.76  30.0  3
 WPI  Var_10    H46  C43  O40  C37    61.34  30.0  3
 WPI  Var_11    H49  C44  O41  C38   -61.18  30.0  3
 WPI  Var_12    H52  C45  O42  C39   -60.43  30.0  3
 WPI  Var_13    C18  C16  C14  C13   120.12  30.0  3
 WPI  Var_14    C19  C18  C16  C14  -175.87  30.0  3
 WPI  Var_15    C30  C29  C28  C27   175.40  30.0  3
 WPI  Var_16    C31  C30  C29  C28   117.32  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
 WPI  plan-1  C1   0.020
 WPI  plan-1  C2   0.020
 WPI  plan-1  C3   0.020
 WPI  plan-1  O4   0.020
 WPI  plan-1  C5   0.020
 WPI  plan-1  O6   0.020
 WPI  plan-1  C7   0.020
 WPI  plan-1  O8   0.020
 WPI  plan-1  C10  0.020
 WPI  plan-1  C13  0.020
 WPI  plan-1  H1   0.020
 WPI  plan-1  H2   0.020
 WPI  plan-2  C31  0.020
 WPI  plan-2  C33  0.020
 WPI  plan-2  C35  0.020
 WPI  plan-2  C36  0.020
 WPI  plan-2  C37  0.020
 WPI  plan-2  C38  0.020
 WPI  plan-2  C39  0.020
 WPI  plan-2  O40  0.020
 WPI  plan-2  O41  0.020
 WPI  plan-2  O42  0.020
 WPI  plan-2  H44  0.020
 WPI  plan-2  H45  0.020
 WPI  plan-3  C10  0.020
 WPI  plan-3  C13  0.020
 WPI  plan-3  C14  0.020
 WPI  plan-3  C16  0.020
 WPI  plan-3  H12  0.020
 WPI  plan-3  H14  0.020
 WPI  plan-4  C29  0.020
 WPI  plan-4  C30  0.020
 WPI  plan-4  C31  0.020
 WPI  plan-4  C33  0.020
 WPI  plan-4  H40  0.020
 WPI  plan-4  H42  0.020

