# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 20:16:19 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: (4~{a}~{R},8~{a}~{R})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1COc2cc(ccc2OC)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[C@@H]7CC=CC[C@@H]37
#
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
 E6E  E6E  (4~{a}~{R},8~{a}~{R})-4-[4-methoxy-3-[(2-methoxyphenyl)methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one  ligand  79  44  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E6E
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
 E6E  C1   C  CH3   0  -0.415   0.4864   3.9855   3.1909
 E6E  O1   O  O2    0  -0.474  -0.2943   3.4835   2.1234
 E6E  C2   C  CR6   0   0.359  -0.9805   4.3520   1.3497
 E6E  C3   C  CR16  0  -0.355  -0.9139   5.7339   1.4824
 E6E  C4   C  CR16  0  -0.230  -1.6418   6.5441   0.6166
 E6E  C5   C  CR16  0  -0.247  -2.4282   5.9831  -0.3730
 E6E  C6   C  CR16  0  -0.288  -2.4936   4.5983  -0.4976
 E6E  C7   C  CR6   0  -0.060  -1.7803   3.7700   0.3543
 E6E  C8   C  CH2   0  -0.178  -1.8150   2.2714   0.2599
 E6E  O2   O  O2    0  -0.469  -2.7402   1.8891  -0.7312
 E6E  C9   C  CR6   0   0.370  -2.8610   0.5751  -1.0034
 E6E  C10  C  CR16  0  -0.414  -2.2018  -0.4286  -0.3249
 E6E  C11  C  CR6   0   0.069  -2.3743  -1.7761  -0.6698
 E6E  C12  C  C     0   0.257  -1.5711  -2.7896   0.0427
 E6E  N1   N  N     0  -0.232  -0.3937  -2.4098   0.3466
 E6E  N2   N  NT    0  -0.381   0.4798  -3.2238   0.9903
 E6E  C13  C  CH1   0  -0.077   1.8381  -2.6858   1.0443
 E6E  C14  C  CH2   0  -0.421   2.5260  -2.8053  -0.3143
 E6E  C15  C  CH2   0  -0.327   3.9041  -2.1487  -0.2977
 E6E  N3   N  NT    0  -0.475   3.7741  -0.7614   0.1247
 E6E  C16  C  CR6   0   0.576   3.8572   0.2478  -0.7678
 E6E  N4   N  N     0  -0.477   4.5567   0.0145  -1.8809
 E6E  C17  C  CR16  0   0.044   4.7218   0.9817  -2.7720
 E6E  N5   N  N     0  -0.419   4.2624   2.2106  -2.7210
 E6E  C18  C  CR56  0   0.295   3.5089   2.4701  -1.6394
 E6E  C19  C  CR15  0  -0.163   2.8159   3.7010  -1.4186
 E6E  C20  C  CR15  0  -0.430   2.0571   3.6632  -0.3017
 E6E  S1   S  S2    0   0.205   2.1548   2.1676   0.5438
 E6E  C21  C  CR56  0  -0.326   3.2709   1.5328  -0.6254
 E6E  C22  C  CH2   0  -0.347   3.2347  -0.6570   1.4658
 E6E  C23  C  CH2   0  -0.426   1.8312  -1.2413   1.5455
 E6E  C24  C  C     0   0.615   0.1449  -4.4166   1.5535
 E6E  O3   O  O     0  -0.424   0.9747  -5.1533   2.0571
 E6E  C25  C  CH1   0  -0.419  -1.3352  -4.7065   1.5846
 E6E  C26  C  CH2   0  -0.446  -1.6324  -6.1861   1.7819
 E6E  C27  C  C1    0  -0.198  -3.1052  -6.4447   1.6945
 E6E  C28  C  C1    0  -0.199  -3.9780  -5.5556   1.2297
 E6E  C29  C  CH2   0  -0.458  -3.5871  -4.2187   0.6752
 E6E  C30  C  CH1   0  -0.344  -2.0897  -4.1628   0.3691
 E6E  C31  C  CR16  0  -0.298  -3.2281  -2.0921  -1.7132
 E6E  C32  C  CR16  0  -0.349  -3.9014  -1.0863  -2.4047
 E6E  C33  C  CR6   0   0.304  -3.7322   0.2458  -2.0635
 E6E  O4   O  O2    0  -0.442  -4.3353   1.2834  -2.6648
 E6E  C34  C  CH3   0  -0.412  -5.2182   1.0132  -3.7358
 E6E  H1   H  HCH3  0   0.230  -0.1169   4.5511   3.9048
 E6E  H2   H  HCH3  0   0.251   0.9112   3.1209   3.6942
 E6E  H3   H  HCH3  0   0.213   1.3032   4.6206   2.8379
 E6E  H4   H  HCR6  0   0.260  -0.3077   6.1947   2.2507
 E6E  H5   H  HCR6  0   0.239  -1.5835   7.6191   0.7272
 E6E  H6   H  HCR6  0   0.234  -2.9931   6.6120  -1.0478
 E6E  H7   H  HCR6  0   0.254  -3.1121   4.1655  -1.2720
 E6E  H8   H  HCH2  0   0.238  -0.8147   1.8895   0.0154
 E6E  H9   H  HCH2  0   0.228  -2.0907   1.8397   1.2296
 E6E  H10  H  HCR6  0   0.268  -1.5383  -0.1962   0.4959
 E6E  H11  H  HCH1  0   0.264   2.3851  -3.2964   1.7637
 E6E  H12  H  HCH2  0   0.247   2.6312  -3.8583  -0.5850
 E6E  H13  H  HCH2  0   0.236   1.9125  -2.3280  -1.0839
 E6E  H14  H  HCH2  0   0.229   4.5666  -2.6634   0.4045
 E6E  H15  H  HCH2  0   0.282   4.3660  -2.1937  -1.2784
 E6E  H16  H  HCR6  0   0.227   5.3124   0.7184  -3.6438
 E6E  H17  H  HCR5  0   0.249   2.8824   4.5502  -2.0826
 E6E  H18  H  HCR5  0   0.282   1.4309   4.4551   0.0804
 E6E  H19  H  HCH2  0   0.247   3.9089  -1.2131   2.1250
 E6E  H20  H  HCH2  0   0.258   3.2674   0.3692   1.8244
 E6E  H21  H  HCH2  0   0.252   1.1514  -0.6388   0.9411
 E6E  H22  H  HCH2  0   0.233   1.4771  -1.2036   2.5779
 E6E  H23  H  HCH1  0   0.277  -1.7063  -4.1607   2.4658
 E6E  H24  H  HCH2  0   0.240  -1.0998  -6.7855   1.0355
 E6E  H25  H  HCH2  0   0.257  -1.2628  -6.5188   2.7535
 E6E  H26  H  H     0   0.223  -3.4577  -7.4071   2.0485
 E6E  H27  H  H     0   0.221  -5.0359  -5.7937   1.2288
 E6E  H28  H  HCH2  0   0.242  -4.1765  -4.0208  -0.2201
 E6E  H29  H  HCH2  0   0.240  -3.8523  -3.4253   1.3834
 E6E  H30  H  HCH1  0   0.263  -1.8865  -4.8142  -0.4936
 E6E  H31  H  HCR6  0   0.224  -3.3623  -3.1159  -2.0360
 E6E  H32  H  HCR6  0   0.246  -4.5513  -1.3662  -3.2228
 E6E  H33  H  HCH3  0   0.212  -6.0638   0.3964  -3.4208
 E6E  H34  H  HCH3  0   0.249  -5.5927   1.9752  -4.0762
 E6E  H35  H  HCH3  0   0.213  -4.7111   0.5179  -4.5677

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
 E6E  O3   C24  double    1.219  0.020  1.219
 E6E  C27  C26  single    1.498  0.020  1.498
 E6E  C27  C28  double    1.330  0.020  1.330
 E6E  C26  C25  single    1.522  0.020  1.522
 E6E  C28  C29  single    1.499  0.020  1.499
 E6E  C24  C25  single    1.509  0.020  1.509
 E6E  C24  N2   single    1.361  0.020  1.361
 E6E  C15  N3   single    1.456  0.020  1.456
 E6E  C15  C14  single    1.527  0.020  1.527
 E6E  C13  C14  single    1.528  0.020  1.528
 E6E  C13  N2   single    1.462  0.020  1.462
 E6E  C13  C23  single    1.529  0.020  1.529
 E6E  C25  C30  single    1.530  0.020  1.530
 E6E  C22  N3   single    1.449  0.020  1.449
 E6E  C22  C23  single    1.522  0.020  1.522
 E6E  N3   C16  single    1.350  0.020  1.350
 E6E  N2   N1   single    1.356  0.020  1.356
 E6E  C29  C30  single    1.529  0.020  1.529
 E6E  C30  C12  single    1.504  0.020  1.504
 E6E  C16  N4   aromatic  1.335  0.020  1.335
 E6E  C16  C21  aromatic  1.420  0.020  1.420
 E6E  N4   C17  aromatic  1.325  0.020  1.325
 E6E  C21  S1   aromatic  1.737  0.020  1.737
 E6E  C21  C18  aromatic  1.401  0.020  1.401
 E6E  S1   C20  aromatic  1.721  0.020  1.721
 E6E  C17  N5   aromatic  1.313  0.020  1.313
 E6E  N1   C12  double    1.274  0.020  1.274
 E6E  C12  C11  single    1.476  0.020  1.476
 E6E  C18  N5   aromatic  1.344  0.020  1.344
 E6E  C18  C19  aromatic  1.430  0.020  1.430
 E6E  C20  C19  aromatic  1.351  0.020  1.351
 E6E  C11  C31  aromatic  1.385  0.020  1.385
 E6E  C11  C10  aromatic  1.402  0.020  1.402
 E6E  C31  C32  aromatic  1.394  0.020  1.394
 E6E  C10  C9   aromatic  1.379  0.020  1.379
 E6E  C1   O1   single    1.415  0.020  1.415
 E6E  O1   C2   single    1.350  0.020  1.350
 E6E  C3   C2   aromatic  1.390  0.020  1.390
 E6E  C3   C4   aromatic  1.391  0.020  1.391
 E6E  C2   C7   aromatic  1.403  0.020  1.403
 E6E  C32  C33  aromatic  1.386  0.020  1.386
 E6E  C9   C33  aromatic  1.411  0.020  1.411
 E6E  C9   O2   single    1.347  0.020  1.347
 E6E  C4   C5   aromatic  1.383  0.020  1.383
 E6E  C7   C8   single    1.502  0.020  1.502
 E6E  C7   C6   aromatic  1.386  0.020  1.386
 E6E  C8   O2   single    1.409  0.020  1.409
 E6E  C33  O4   single    1.342  0.020  1.342
 E6E  C5   C6   aromatic  1.392  0.020  1.392
 E6E  O4   C34  single    1.414  0.020  1.414
 E6E  C1   H1   single    0.970  0.020  1.090
 E6E  C1   H2   single    0.970  0.020  1.090
 E6E  C1   H3   single    0.970  0.020  1.090
 E6E  C3   H4   single    0.930  0.020  1.080
 E6E  C4   H5   single    0.930  0.020  1.080
 E6E  C5   H6   single    0.930  0.020  1.080
 E6E  C6   H7   single    0.930  0.020  1.080
 E6E  C8   H8   single    0.970  0.020  1.090
 E6E  C8   H9   single    0.970  0.020  1.090
 E6E  C10  H10  single    0.930  0.020  1.080
 E6E  C13  H11  single    0.970  0.020  1.090
 E6E  C14  H12  single    0.970  0.020  1.090
 E6E  C14  H13  single    0.970  0.020  1.090
 E6E  C15  H14  single    0.970  0.020  1.090
 E6E  C15  H15  single    0.970  0.020  1.090
 E6E  C17  H16  single    0.930  0.020  1.080
 E6E  C19  H17  single    0.930  0.020  1.080
 E6E  C20  H18  single    0.930  0.020  1.080
 E6E  C22  H19  single    0.970  0.020  1.090
 E6E  C22  H20  single    0.970  0.020  1.090
 E6E  C23  H21  single    0.970  0.020  1.090
 E6E  C23  H22  single    0.970  0.020  1.090
 E6E  C25  H23  single    0.970  0.020  1.090
 E6E  C26  H24  single    0.970  0.020  1.090
 E6E  C26  H25  single    0.970  0.020  1.090
 E6E  C27  H26  single    0.930  0.020  1.080
 E6E  C28  H27  single    0.930  0.020  1.080
 E6E  C29  H28  single    0.970  0.020  1.090
 E6E  C29  H29  single    0.970  0.020  1.090
 E6E  C30  H30  single    0.970  0.020  1.090
 E6E  C31  H31  single    0.930  0.020  1.080
 E6E  C32  H32  single    0.930  0.020  1.080
 E6E  C34  H33  single    0.970  0.020  1.090
 E6E  C34  H34  single    0.970  0.020  1.090
 E6E  C34  H35  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
 E6E  H3   C1   H2   108.64  3.000
 E6E  H3   C1   H1   108.83  3.000
 E6E  H2   C1   H1   108.97  3.000
 E6E  H3   C1   O1   112.02  3.000
 E6E  H2   C1   O1   106.43  3.000
 E6E  H1   C1   O1   111.84  3.000
 E6E  C2   O1   C1   118.99  3.000
 E6E  C7   C2   C3   120.49  3.000
 E6E  C7   C2   O1   115.43  3.000
 E6E  C3   C2   O1   124.08  3.000
 E6E  H4   C3   C4   119.15  3.000
 E6E  H4   C3   C2   121.21  3.000
 E6E  C4   C3   C2   119.64  3.000
 E6E  H5   C4   C5   120.44  3.000
 E6E  H5   C4   C3   119.12  3.000
 E6E  C5   C4   C3   120.44  3.000
 E6E  H6   C5   C6   119.88  3.000
 E6E  H6   C5   C4   120.50  3.000
 E6E  C6   C5   C4   119.62  3.000
 E6E  H7   C6   C7   119.69  3.000
 E6E  H7   C6   C5   119.28  3.000
 E6E  C7   C6   C5   121.03  3.000
 E6E  C8   C7   C6   123.08  3.000
 E6E  C6   C7   C2   118.78  3.000
 E6E  C8   C7   C2   118.14  3.000
 E6E  H9   C8   H8   106.79  3.000
 E6E  H9   C8   O2   110.50  3.000
 E6E  H8   C8   O2   110.31  3.000
 E6E  H9   C8   C7   110.06  3.000
 E6E  H8   C8   C7   109.87  3.000
 E6E  O2   C8   C7   109.28  3.000
 E6E  C9   O2   C8   117.76  3.000
 E6E  C33  C9   C10  119.65  3.000
 E6E  C33  C9   O2   115.77  3.000
 E6E  C10  C9   O2   124.58  3.000
 E6E  H10  C10  C11  117.98  3.000
 E6E  H10  C10  C9   120.70  3.000
 E6E  C11  C10  C9   121.32  3.000
 E6E  C31  C11  C12  122.85  3.000
 E6E  C31  C11  C10  118.73  3.000
 E6E  C12  C11  C10  118.31  3.000
 E6E  C30  C12  N1   122.63  3.000
 E6E  N1   C12  C11  114.41  3.000
 E6E  C30  C12  C11  122.96  3.000
 E6E  N2   N1   C12  121.97  3.000
 E6E  C24  N2   C13  122.41  3.000
 E6E  C13  N2   N1   113.27  3.000
 E6E  C24  N2   N1   124.32  3.000
 E6E  H11  C13  C23  108.36  3.000
 E6E  H11  C13  C14  108.48  3.000
 E6E  C23  C13  C14  111.56  3.000
 E6E  H11  C13  N2   106.52  3.000
 E6E  C23  C13  N2   110.83  3.000
 E6E  C14  C13  N2   110.90  3.000
 E6E  H13  C14  H12  107.48  3.000
 E6E  H13  C14  C15  109.05  3.000
 E6E  H12  C14  C15  109.29  3.000
 E6E  H13  C14  C13  109.81  3.000
 E6E  H12  C14  C13  109.83  3.000
 E6E  C15  C14  C13  111.30  3.000
 E6E  H15  C15  H14  107.63  3.000
 E6E  H15  C15  N3   109.86  3.000
 E6E  H14  C15  N3   108.43  3.000
 E6E  H15  C15  C14  110.89  3.000
 E6E  H14  C15  C14  110.57  3.000
 E6E  N3   C15  C14  109.41  3.000
 E6E  C22  N3   C16  125.51  3.000
 E6E  C16  N3   C15  121.01  3.000
 E6E  C22  N3   C15  111.73  3.000
 E6E  C21  C16  N4   117.27  3.000
 E6E  C21  C16  N3   125.81  3.000
 E6E  N4   C16  N3   116.93  3.000
 E6E  C17  N4   C16  119.88  3.000
 E6E  H16  C17  N5   116.65  3.000
 E6E  H16  C17  N4   115.51  3.000
 E6E  N5   C17  N4   127.84  3.000
 E6E  C18  N5   C17  114.09  3.000
 E6E  C21  C18  C19  112.45  3.000
 E6E  C19  C18  N5   124.23  3.000
 E6E  C21  C18  N5   123.28  3.000
 E6E  H17  C19  C20  124.39  3.000
 E6E  H17  C19  C18  123.52  3.000
 E6E  C20  C19  C18  112.08  3.000
 E6E  H18  C20  S1   119.78  3.000
 E6E  H18  C20  C19  126.73  3.000
 E6E  S1   C20  C19  113.50  3.000
 E6E  C21  S1   C20   91.34  3.000
 E6E  S1   C21  C18  110.60  3.000
 E6E  C18  C21  C16  117.57  3.000
 E6E  S1   C21  C16  131.59  3.000
 E6E  H20  C22  H19  105.20  3.000
 E6E  H20  C22  C23  111.88  3.000
 E6E  H19  C22  C23  109.95  3.000
 E6E  H20  C22  N3   111.22  3.000
 E6E  H19  C22  N3   106.94  3.000
 E6E  C23  C22  N3   111.34  3.000
 E6E  H22  C23  H21  107.61  3.000
 E6E  H22  C23  C22  109.59  3.000
 E6E  H21  C23  C22  109.48  3.000
 E6E  H22  C23  C13  110.12  3.000
 E6E  H21  C23  C13  110.05  3.000
 E6E  C22  C23  C13  109.96  3.000
 E6E  C25  C24  O3   122.92  3.000
 E6E  C25  C24  N2   114.73  3.000
 E6E  O3   C24  N2   122.23  3.000
 E6E  H23  C25  C30  107.06  3.000
 E6E  H23  C25  C26  108.20  3.000
 E6E  C30  C25  C26  110.61  3.000
 E6E  H23  C25  C24  104.59  3.000
 E6E  C30  C25  C24  113.52  3.000
 E6E  C26  C25  C24  112.40  3.000
 E6E  H25  C26  H24  105.97  3.000
 E6E  H25  C26  C27  109.41  3.000
 E6E  H24  C26  C27  110.11  3.000
 E6E  H25  C26  C25  110.22  3.000
 E6E  H24  C26  C25  110.40  3.000
 E6E  C27  C26  C25  110.62  3.000
 E6E  H26  C27  C28  119.62  3.000
 E6E  H26  C27  C26  116.98  3.000
 E6E  C28  C27  C26  123.39  3.000
 E6E  H27  C28  C29  116.74  3.000
 E6E  H27  C28  C27  119.59  3.000
 E6E  C29  C28  C27  123.67  3.000
 E6E  H29  C29  H28  105.57  3.000
 E6E  H29  C29  C30  109.86  3.000
 E6E  H28  C29  C30  111.00  3.000
 E6E  H29  C29  C28  110.09  3.000
 E6E  H28  C29  C28  108.95  3.000
 E6E  C30  C29  C28  111.22  3.000
 E6E  H30  C30  C29  108.43  3.000
 E6E  H30  C30  C25  108.75  3.000
 E6E  C29  C30  C25  108.10  3.000
 E6E  H30  C30  C12  107.87  3.000
 E6E  C29  C30  C12  114.49  3.000
 E6E  C25  C30  C12  109.07  3.000
 E6E  H31  C31  C32  118.35  3.000
 E6E  H31  C31  C11  121.15  3.000
 E6E  C32  C31  C11  120.46  3.000
 E6E  H32  C32  C33  120.56  3.000
 E6E  H32  C32  C31  118.60  3.000
 E6E  C33  C32  C31  120.83  3.000
 E6E  O4   C33  C32  125.31  3.000
 E6E  O4   C33  C9   115.69  3.000
 E6E  C32  C33  C9   119.00  3.000
 E6E  C34  O4   C33  118.17  3.000
 E6E  H35  C34  H34  108.82  3.000
 E6E  H35  C34  H33  108.81  3.000
 E6E  H34  C34  H33  108.85  3.000
 E6E  H35  C34  O4   111.93  3.000
 E6E  H34  C34  O4   106.45  3.000
 E6E  H33  C34  O4   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
 E6E  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 E6E  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 E6E  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 E6E  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 E6E  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 E6E  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 E6E  CONST_07  C31  C11  C10  C9     0.00   0.0  0
 E6E  CONST_08  C31  C32  C33  C9     0.00   0.0  0
 E6E  CONST_09  C32  C31  C11  C10    0.00   0.0  0
 E6E  CONST_10  C32  C33  C9   C10    0.00   0.0  0
 E6E  CONST_11  C33  C32  C31  C11    0.00   0.0  0
 E6E  CONST_12  C33  C9   C10  C11    0.00   0.0  0
 E6E  CONST_13  N5   C17  N4   C16    0.00   0.0  0
 E6E  CONST_14  C20  S1   C21  C16  180.00   0.0  0
 E6E  CONST_15  N5   C18  C21  C16    0.00   0.0  0
 E6E  CONST_16  C19  C18  C21  C16  180.00   0.0  0
 E6E  CONST_17  S1   C21  C16  N4   180.00   0.0  0
 E6E  CONST_18  C18  C21  C16  N4     0.00   0.0  0
 E6E  CONST_19  C18  N5   C17  N4     0.00   0.0  0
 E6E  CONST_20  C21  C16  N4   C17    0.00   0.0  0
 E6E  CONST_21  C21  C18  N5   C17    0.00   0.0  0
 E6E  CONST_22  C19  C18  N5   C17  180.00   0.0  0
 E6E  CONST_23  S1   C21  C18  N5   180.00   0.0  0
 E6E  CONST_24  C20  C19  C18  N5   180.00   0.0  0
 E6E  CONST_25  C20  S1   C21  C18    0.00   0.0  0
 E6E  CONST_26  S1   C20  C19  C18    0.00   0.0  0
 E6E  CONST_27  S1   C21  C18  C19    0.00   0.0  0
 E6E  CONST_28  C21  S1   C20  C19    0.00   0.0  0
 E6E  CONST_29  C21  C18  C19  C20    0.00   0.0  0
 E6E  CONST_30  C12  C11  C10  C9   180.00   0.0  0
 E6E  CONST_31  C32  C31  C11  C12  180.00   0.0  0
 E6E  CONST_32  C17  N4   C16  N3   180.00   0.0  0
 E6E  CONST_33  S1   C21  C16  N3     0.00   0.0  0
 E6E  CONST_34  C18  C21  C16  N3   180.00   0.0  0
 E6E  CONST_35  C25  C24  N2   N1     0.00   0.0  0
 E6E  CONST_36  C25  C24  N2   C13  180.00   0.0  0
 E6E  CONST_37  C4   C3   C2   O1   180.00   0.0  0
 E6E  CONST_38  C6   C7   C2   O1   180.00   0.0  0
 E6E  CONST_39  C8   C7   C2   C3   180.00   0.0  0
 E6E  CONST_40  C8   C7   C6   C5   180.00   0.0  0
 E6E  CONST_41  C11  C10  C9   O2   180.00   0.0  0
 E6E  CONST_42  C32  C33  C9   O2   180.00   0.0  0
 E6E  CONST_43  O4   C33  C9   C10  180.00   0.0  0
 E6E  CONST_44  O4   C33  C32  C31  180.00   0.0  0
 E6E  CONST_45  O3   C24  N2   N1   180.00   0.0  0
 E6E  CONST_46  O3   C24  N2   C13    0.00   0.0  0
 E6E  CONST_47  H5   C4   C3   C2   180.00   0.0  0
 E6E  CONST_48  H7   C6   C7   C2   180.00   0.0  0
 E6E  CONST_49  H6   C5   C4   C3   180.00   0.0  0
 E6E  CONST_50  H4   C3   C4   C5   180.00   0.0  0
 E6E  CONST_51  H32  C32  C33  C9   180.00   0.0  0
 E6E  CONST_52  H31  C31  C11  C10  180.00   0.0  0
 E6E  CONST_53  H10  C10  C11  C12    0.00   0.0  0
 E6E  CONST_54  H16  C17  N4   C16  180.00   0.0  0
 E6E  CONST_55  H17  C19  C18  N5     0.00   0.0  0
 E6E  CONST_56  H18  C20  C19  C18  180.00   0.0  0
 E6E  Var_01    C30  C12  C11  C10  145.53  30.0  3
 E6E  Var_02    C24  N2   N1   C12  -10.62  30.0  1
 E6E  Var_03    N3   C15  C14  C13  -55.84  30.0  1
 E6E  Var_04    N3   C22  C23  C13   55.39  30.0  1
 E6E  Var_05    C22  N3   C15  C14   61.51  30.0  1
 E6E  Var_06    C23  C22  N3   C15  -62.24  30.0  1
 E6E  Var_07    N4   C16  N3   C15  -25.74  30.0  2
 E6E  Var_08    C28  C27  C26  C25   13.13  30.0  1
 E6E  Var_09    C29  C28  C27  C26    3.19  30.0  1
 E6E  Var_10    C30  C29  C28  C27   15.16  30.0  1
 E6E  Var_11    C3   C2   O1   C1     3.85  30.0  2
 E6E  Var_12    O2   C8   C7   C2   175.89  30.0  2
 E6E  Var_13    C10  C9   O2   C8     4.09  30.0  2
 E6E  Var_14    H1   C1   O1   C2    58.90  30.0  3
 E6E  Var_15    H33  C34  O4   C33   61.24  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 E6E  chir_01  C13  C14  N2   C23  positiv
 E6E  chir_02  C25  C26  C24  C30  negativ
 E6E  chir_03  C30  C12  C29  C25  positiv

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
 E6E  plan-1  O1   0.020
 E6E  plan-1  C2   0.020
 E6E  plan-1  C3   0.020
 E6E  plan-1  C4   0.020
 E6E  plan-1  C5   0.020
 E6E  plan-1  C6   0.020
 E6E  plan-1  C7   0.020
 E6E  plan-1  C8   0.020
 E6E  plan-1  H4   0.020
 E6E  plan-1  H5   0.020
 E6E  plan-1  H6   0.020
 E6E  plan-1  H7   0.020
 E6E  plan-2  O2   0.020
 E6E  plan-2  C9   0.020
 E6E  plan-2  C10  0.020
 E6E  plan-2  C11  0.020
 E6E  plan-2  C12  0.020
 E6E  plan-2  C31  0.020
 E6E  plan-2  C32  0.020
 E6E  plan-2  C33  0.020
 E6E  plan-2  O4   0.020
 E6E  plan-2  H10  0.020
 E6E  plan-2  H31  0.020
 E6E  plan-2  H32  0.020
 E6E  plan-3  N3   0.020
 E6E  plan-3  C16  0.020
 E6E  plan-3  N4   0.020
 E6E  plan-3  C17  0.020
 E6E  plan-3  N5   0.020
 E6E  plan-3  C18  0.020
 E6E  plan-3  C19  0.020
 E6E  plan-3  C20  0.020
 E6E  plan-3  S1   0.020
 E6E  plan-3  C21  0.020
 E6E  plan-3  H16  0.020
 E6E  plan-3  H17  0.020
 E6E  plan-3  H18  0.020
 E6E  plan-4  N1   0.020
 E6E  plan-4  N2   0.020
 E6E  plan-4  C13  0.020
 E6E  plan-4  C24  0.020
 E6E  plan-4  O3   0.020
 E6E  plan-4  C25  0.020

