# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:30:13 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (4~{a}~{S},8~{a}~{R})-2-[1-(2-azanylquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)C2=NN(C3CCN(CC3)c4nc(N)nc5ccccc45)C(=O)[C@@H]6CC=CC[C@H]26
#
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
 D5Z  D5Z  (4~{a}~{S},8~{a}~{R})-2-[1-(2-azanylquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one  ligand  70  38  .  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_D5Z
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
 D5Z  C1   C  CH3   0  -0.439   6.0363  -4.4402  -1.3170
 D5Z  C2   C  CR6   0   0.311   4.2929  -2.9486  -0.7483
 D5Z  C3   C  CR16  0  -0.369   5.1303  -1.8485  -0.7126
 D5Z  C4   C  CR16  0  -0.351   4.6286  -0.5814  -0.4177
 D5Z  C5   C  CR6   0   0.036   3.2811  -0.3961  -0.1571
 D5Z  N6   N  N     0  -0.520  -6.4216  -1.4954  -0.7408
 D5Z  C8   C  CH2   0  -0.428  -1.0388   1.7627  -0.9710
 D5Z  C11  C  CR6   0   0.513  -6.0158  -0.4807  -1.4709
 D5Z  C12  C  CR66  0   0.254  -5.5662  -1.9190   0.2174
 D5Z  C13  C  CR16  0  -0.322  -5.8867  -3.0761   0.9620
 D5Z  C15  C  CR16  0  -0.274  -3.7232  -3.0142   2.0295
 D5Z  C16  C  CR16  0  -0.288  -3.4067  -1.8671   1.3459
 D5Z  C17  C  CR66  0  -0.052  -4.3368  -1.2722   0.4736
 D5Z  C18  C  CH2   0  -0.350  -2.6811   1.1519   1.3092
 D5Z  C19  C  CH2   0  -0.428  -1.1754   1.2385   1.4833
 D5Z  C20  C  C     0   0.591   1.5309   3.3337   0.9501
 D5Z  C21  C  CH1   0  -0.401   3.0044   3.1107   1.2018
 D5Z  O1   O  O2    0  -0.456   4.6730  -4.2045  -1.0237
 D5Z  C6   C  C     0   0.303   2.7205   0.9335   0.1264
 D5Z  N1   N  N     0  -0.261   1.4599   1.0085   0.3155
 D5Z  N2   N  NT    0  -0.366   0.8698   2.2188   0.5190
 D5Z  C7   C  CH1   0  -0.091  -0.5858   2.1699   0.4277
 D5Z  C9   C  CH2   0  -0.309  -2.5574   1.6559  -1.0481
 D5Z  N3   N  NT    0  -0.483  -3.0188   0.7153  -0.0416
 D5Z  C10  C  CR6   0   0.522  -4.1022  -0.0705  -0.2878
 D5Z  N4   N  N     0  -0.506  -4.9041   0.2618  -1.2699
 D5Z  C14  C  CR16  0  -0.245  -4.9870  -3.6033   1.8524
 D5Z  O2   O  O     0  -0.463   0.9570   4.3876   1.1587
 D5Z  C22  C  CH2   0  -0.466   3.8021   4.4029   1.2773
 D5Z  C23  C  C1    0  -0.227   4.1205   4.9543  -0.0779
 D5Z  C24  C  C1    0  -0.222   4.0089   4.2544  -1.2028
 D5Z  C25  C  CH2   0  -0.464   3.5627   2.8259  -1.2520
 D5Z  C26  C  CH1   0  -0.385   3.5648   2.1713   0.1381
 D5Z  C27  C  CR16  0  -0.427   2.4309  -1.5153  -0.1931
 D5Z  C28  C  CR6   0   0.356   2.9147  -2.7722  -0.4794
 D5Z  O3   O  O2    0  -0.463   2.1696  -3.8907  -0.5329
 D5Z  C29  C  CH3   0  -0.439   0.7818  -3.7789  -0.2925
 D5Z  H1   H  HCH3  0   0.231   6.3647  -3.8801  -2.1962
 D5Z  H2   H  HCH3  0   0.231   6.6842  -4.1860  -0.4743
 D5Z  H3   H  HCH3  0   0.262   6.1282  -5.5034  -1.5234
 D5Z  H4   H  HCR6  0   0.286   6.1879  -1.9524  -0.9121
 D5Z  H5   H  HCR6  0   0.254   5.3248   0.2453  -0.4024
 D5Z  H6   H  HCH2  0   0.247  -0.6948   2.4975  -1.7026
 D5Z  H7   H  HCH2  0   0.237  -0.5984   0.7990  -1.2368
 D5Z  H8   H  HCR6  0   0.254  -6.8447  -3.5500   0.7903
 D5Z  H9   H  HCR6  0   0.258  -3.0002  -3.4694   2.6927
 D5Z  H10  H  HCR6  0   0.264  -2.4186  -1.4418   1.4604
 D5Z  H11  H  HCH2  0   0.279  -3.1204   0.4921   2.0518
 D5Z  H12  H  HCH2  0   0.252  -3.1291   2.1410   1.4763
 D5Z  H13  H  HCH2  0   0.250  -0.9460   1.6095   2.4845
 D5Z  H14  H  HCH2  0   0.238  -0.7373   0.2420   1.3907
 D5Z  H15  H  HCH1  0   0.307   3.0599   2.6017   2.1735
 D5Z  H16  H  HCH1  0   0.263  -0.9399   3.1823   0.6250
 D5Z  H17  H  HCH2  0   0.227  -3.0153   2.6420  -0.8970
 D5Z  H18  H  HCH2  0   0.266  -2.8559   1.3094  -2.0342
 D5Z  H19  H  HNH2  0   0.389  -7.7042  -0.4755  -2.5924
 D5Z  H20  H  HNH2  0   0.390  -6.6212   0.8009  -2.9223
 D5Z  H21  H  HCR6  0   0.261  -5.2408  -4.5000   2.4032
 D5Z  H22  H  HCH2  0   0.256   3.2655   5.1460   1.8689
 D5Z  H23  H  HCH2  0   0.257   4.7324   4.2112   1.8215
 D5Z  H24  H  H     0   0.243   4.4666   5.9813  -0.1217
 D5Z  H25  H  H     0   0.242   4.2445   4.7240  -2.1515
 D5Z  H26  H  HCH2  0   0.249   2.5681   2.7703  -1.7101
 D5Z  H27  H  HCH2  0   0.263   4.2158   2.2560  -1.9176
 D5Z  H28  H  HCH1  0   0.288   4.5955   1.9452   0.4137
 D5Z  H29  H  HCR6  0   0.272   1.3800  -1.3617   0.0076
 D5Z  H30  H  HCH3  0   0.265   0.3698  -4.7800  -0.3913
 D5Z  H31  H  HCH3  0   0.224   0.5704  -3.4091   0.7146
 D5Z  H32  H  HCH3  0   0.227   0.2934  -3.1244  -1.0194
 D5Z  N5   N  NH2   0  -0.823  -6.7666  -0.1160  -2.5360

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
 D5Z  C18  N3   single    1.459  0.020  1.459
 D5Z  C18  C19  single    1.518  0.020  1.518
 D5Z  N5   C11  single    1.353  0.020  1.353
 D5Z  N4   C11  aromatic  1.352  0.020  1.352
 D5Z  N4   C10  aromatic  1.311  0.020  1.311
 D5Z  O2   C20  double    1.218  0.020  1.218
 D5Z  N3   C10  single    1.361  0.020  1.361
 D5Z  N3   C9   single    1.453  0.020  1.453
 D5Z  C11  N6   aromatic  1.314  0.020  1.314
 D5Z  C19  C7   single    1.526  0.020  1.526
 D5Z  C10  C17  aromatic  1.442  0.020  1.442
 D5Z  C7   C8   single    1.525  0.020  1.525
 D5Z  C7   N2   single    1.459  0.020  1.459
 D5Z  C9   C8   single    1.524  0.020  1.524
 D5Z  N6   C12  aromatic  1.353  0.020  1.353
 D5Z  C17  C12  aromatic  1.413  0.020  1.413
 D5Z  C17  C16  aromatic  1.407  0.020  1.407
 D5Z  C20  N2   single    1.366  0.020  1.366
 D5Z  C20  C21  single    1.511  0.020  1.511
 D5Z  C12  C13  aromatic  1.413  0.020  1.413
 D5Z  N2   N1   single    1.362  0.020  1.362
 D5Z  C16  C15  aromatic  1.372  0.020  1.372
 D5Z  C13  C14  aromatic  1.371  0.020  1.371
 D5Z  C22  C21  single    1.521  0.020  1.521
 D5Z  C22  C23  single    1.497  0.020  1.497
 D5Z  C15  C14  aromatic  1.406  0.020  1.406
 D5Z  C21  C26  single    1.526  0.020  1.526
 D5Z  N1   C6   double    1.277  0.020  1.277
 D5Z  C23  C24  double    1.330  0.020  1.330
 D5Z  C26  C6   single    1.498  0.020  1.498
 D5Z  C26  C25  single    1.536  0.020  1.536
 D5Z  C6   C5   single    1.471  0.020  1.471
 D5Z  C24  C25  single    1.497  0.020  1.497
 D5Z  C5   C27  aromatic  1.406  0.020  1.406
 D5Z  C5   C4   aromatic  1.385  0.020  1.385
 D5Z  C27  C28  aromatic  1.377  0.020  1.377
 D5Z  C29  O3   single    1.413  0.020  1.413
 D5Z  C28  O3   single    1.345  0.020  1.345
 D5Z  C28  C2   aromatic  1.415  0.020  1.415
 D5Z  C4   C3   aromatic  1.394  0.020  1.394
 D5Z  C3   C2   aromatic  1.383  0.020  1.383
 D5Z  C2   O1   single    1.341  0.020  1.341
 D5Z  O1   C1   single    1.414  0.020  1.414
 D5Z  C1   H1   single    0.970  0.020  1.090
 D5Z  C1   H2   single    0.970  0.020  1.090
 D5Z  C1   H3   single    0.970  0.020  1.090
 D5Z  C3   H4   single    0.930  0.020  1.080
 D5Z  C4   H5   single    0.930  0.020  1.080
 D5Z  C8   H6   single    0.970  0.020  1.090
 D5Z  C8   H7   single    0.970  0.020  1.090
 D5Z  C13  H8   single    0.930  0.020  1.080
 D5Z  C15  H9   single    0.930  0.020  1.080
 D5Z  C16  H10  single    0.930  0.020  1.080
 D5Z  C18  H11  single    0.970  0.020  1.090
 D5Z  C18  H12  single    0.970  0.020  1.090
 D5Z  C19  H13  single    0.970  0.020  1.090
 D5Z  C19  H14  single    0.970  0.020  1.090
 D5Z  C21  H15  single    0.970  0.020  1.090
 D5Z  C7   H16  single    0.970  0.020  1.090
 D5Z  C9   H17  single    0.970  0.020  1.090
 D5Z  C9   H18  single    0.970  0.020  1.090
 D5Z  N5   H19  single    0.890  0.020  1.040
 D5Z  N5   H20  single    0.890  0.020  1.040
 D5Z  C14  H21  single    0.930  0.020  1.080
 D5Z  C22  H22  single    0.970  0.020  1.090
 D5Z  C22  H23  single    0.970  0.020  1.090
 D5Z  C23  H24  single    0.930  0.020  1.080
 D5Z  C24  H25  single    0.930  0.020  1.080
 D5Z  C25  H26  single    0.970  0.020  1.090
 D5Z  C25  H27  single    0.970  0.020  1.090
 D5Z  C26  H28  single    0.970  0.020  1.090
 D5Z  C27  H29  single    0.930  0.020  1.080
 D5Z  C29  H30  single    0.970  0.020  1.090
 D5Z  C29  H31  single    0.970  0.020  1.090
 D5Z  C29  H32  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
 D5Z  H3   C1   H2   108.89  3.000
 D5Z  H3   C1   H1   108.85  3.000
 D5Z  H2   C1   H1   108.84  3.000
 D5Z  H3   C1   O1   106.49  3.000
 D5Z  H2   C1   O1   111.88  3.000
 D5Z  H1   C1   O1   111.78  3.000
 D5Z  C28  C2   O1   115.59  3.000
 D5Z  O1   C2   C3   125.36  3.000
 D5Z  C28  C2   C3   119.05  3.000
 D5Z  H4   C3   C4   118.57  3.000
 D5Z  H4   C3   C2   120.73  3.000
 D5Z  C4   C3   C2   120.70  3.000
 D5Z  H5   C4   C5   121.45  3.000
 D5Z  H5   C4   C3   117.80  3.000
 D5Z  C5   C4   C3   120.76  3.000
 D5Z  C27  C5   C6   119.61  3.000
 D5Z  C27  C5   C4   118.50  3.000
 D5Z  C6   C5   C4   121.88  3.000
 D5Z  C12  N6   C11  116.11  3.000
 D5Z  H7   C8   H6   107.67  3.000
 D5Z  H7   C8   C9   109.12  3.000
 D5Z  H6   C8   C9   109.08  3.000
 D5Z  H7   C8   C7   109.81  3.000
 D5Z  H6   C8   C7   109.94  3.000
 D5Z  C9   C8   C7   111.16  3.000
 D5Z  N5   C11  N4   115.17  3.000
 D5Z  N4   C11  N6   126.53  3.000
 D5Z  N5   C11  N6   118.30  3.000
 D5Z  C17  C12  C13  118.48  3.000
 D5Z  C13  C12  N6   119.11  3.000
 D5Z  C17  C12  N6   122.38  3.000
 D5Z  H8   C13  C14  121.02  3.000
 D5Z  H8   C13  C12  118.41  3.000
 D5Z  C14  C13  C12  120.55  3.000
 D5Z  H9   C15  C14  120.13  3.000
 D5Z  H9   C15  C16  120.20  3.000
 D5Z  C14  C15  C16  119.66  3.000
 D5Z  H10  C16  C17  120.21  3.000
 D5Z  H10  C16  C15  119.11  3.000
 D5Z  C17  C16  C15  120.65  3.000
 D5Z  C10  C17  C16  124.91  3.000
 D5Z  C16  C17  C12  119.61  3.000
 D5Z  C10  C17  C12  115.30  3.000
 D5Z  H12  C18  H11  106.14  3.000
 D5Z  H12  C18  N3   108.41  3.000
 D5Z  H11  C18  N3   110.95  3.000
 D5Z  H12  C18  C19  109.61  3.000
 D5Z  H11  C18  C19  110.94  3.000
 D5Z  N3   C18  C19  110.65  3.000
 D5Z  H14  C19  H13  107.66  3.000
 D5Z  H14  C19  C7   110.06  3.000
 D5Z  H13  C19  C7   110.22  3.000
 D5Z  H14  C19  C18  109.63  3.000
 D5Z  H13  C19  C18  109.44  3.000
 D5Z  C7   C19  C18  109.79  3.000
 D5Z  O2   C20  N2   122.16  3.000
 D5Z  N2   C20  C21  113.83  3.000
 D5Z  O2   C20  C21  123.95  3.000
 D5Z  H15  C21  C26  108.24  3.000
 D5Z  H15  C21  C22  108.87  3.000
 D5Z  C26  C21  C22  111.42  3.000
 D5Z  H15  C21  C20  105.37  3.000
 D5Z  C26  C21  C20  109.44  3.000
 D5Z  C22  C21  C20  113.22  3.000
 D5Z  C2   O1   C1   118.16  3.000
 D5Z  C26  C6   N1   120.44  3.000
 D5Z  C26  C6   C5   122.25  3.000
 D5Z  N1   C6   C5   117.26  3.000
 D5Z  N2   N1   C6   120.14  3.000
 D5Z  C7   N2   N1   113.15  3.000
 D5Z  N1   N2   C20  124.25  3.000
 D5Z  C7   N2   C20  121.99  3.000
 D5Z  H16  C7   N2   106.34  3.000
 D5Z  H16  C7   C19  108.42  3.000
 D5Z  N2   C7   C19  111.25  3.000
 D5Z  H16  C7   C8   108.50  3.000
 D5Z  N2   C7   C8   111.25  3.000
 D5Z  C19  C7   C8   110.89  3.000
 D5Z  H18  C9   H17  107.26  3.000
 D5Z  H18  C9   N3   109.57  3.000
 D5Z  H17  C9   N3   110.72  3.000
 D5Z  H18  C9   C8   109.99  3.000
 D5Z  H17  C9   C8   110.22  3.000
 D5Z  N3   C9   C8   109.07  3.000
 D5Z  C10  N3   C9   120.09  3.000
 D5Z  C9   N3   C18  111.97  3.000
 D5Z  C10  N3   C18  121.63  3.000
 D5Z  N4   C10  N3   118.44  3.000
 D5Z  N3   C10  C17  121.01  3.000
 D5Z  N4   C10  C17  120.50  3.000
 D5Z  C10  N4   C11  118.38  3.000
 D5Z  H21  C14  C15  119.59  3.000
 D5Z  H21  C14  C13  119.67  3.000
 D5Z  C15  C14  C13  120.71  3.000
 D5Z  H23  C22  H22  105.52  3.000
 D5Z  H23  C22  C23  109.49  3.000
 D5Z  H22  C22  C23  110.16  3.000
 D5Z  H23  C22  C21  108.77  3.000
 D5Z  H22  C22  C21  110.35  3.000
 D5Z  C23  C22  C21  112.31  3.000
 D5Z  H24  C23  C24  119.41  3.000
 D5Z  H24  C23  C22  116.95  3.000
 D5Z  C24  C23  C22  123.64  3.000
 D5Z  H25  C24  C25  116.69  3.000
 D5Z  H25  C24  C23  119.60  3.000
 D5Z  C25  C24  C23  123.72  3.000
 D5Z  H27  C25  H26  105.14  3.000
 D5Z  H27  C25  C26  109.15  3.000
 D5Z  H26  C25  C26  110.95  3.000
 D5Z  H27  C25  C24  109.84  3.000
 D5Z  H26  C25  C24  109.42  3.000
 D5Z  C26  C25  C24  112.10  3.000
 D5Z  H28  C26  C25  108.56  3.000
 D5Z  H28  C26  C6   111.30  3.000
 D5Z  C25  C26  C6   110.13  3.000
 D5Z  H28  C26  C21  107.37  3.000
 D5Z  C25  C26  C21  111.59  3.000
 D5Z  C6   C26  C21  107.88  3.000
 D5Z  H29  C27  C28  120.66  3.000
 D5Z  H29  C27  C5   118.05  3.000
 D5Z  C28  C27  C5   121.30  3.000
 D5Z  O3   C28  C27  124.94  3.000
 D5Z  O3   C28  C2   115.36  3.000
 D5Z  C27  C28  C2   119.70  3.000
 D5Z  C29  O3   C28  118.14  3.000
 D5Z  H32  C29  H31  108.88  3.000
 D5Z  H32  C29  H30  108.76  3.000
 D5Z  H31  C29  H30  108.78  3.000
 D5Z  H32  C29  O3   111.90  3.000
 D5Z  H31  C29  O3   111.92  3.000
 D5Z  H30  C29  O3   106.50  3.000
 D5Z  H20  N5   H19  116.05  3.000
 D5Z  H20  N5   C11  117.90  3.000
 D5Z  H19  N5   C11  117.72  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
 D5Z  CONST_01  C5   C27  C28  C2     0.00   0.0  0
 D5Z  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 D5Z  CONST_03  C27  C5   C4   C3     0.00   0.0  0
 D5Z  CONST_04  C27  C28  C2   C3     0.00   0.0  0
 D5Z  CONST_05  C28  C27  C5   C4     0.00   0.0  0
 D5Z  CONST_06  C28  C2   C3   C4     0.00   0.0  0
 D5Z  CONST_07  C10  N4   C11  N6     0.00   0.0  0
 D5Z  CONST_08  C10  C17  C12  N6     0.00   0.0  0
 D5Z  CONST_09  C16  C17  C12  N6   180.00   0.0  0
 D5Z  CONST_10  C14  C13  C12  N6   180.00   0.0  0
 D5Z  CONST_11  C17  C10  N4   C11    0.00   0.0  0
 D5Z  CONST_12  C17  C12  N6   C11    0.00   0.0  0
 D5Z  CONST_13  C13  C12  N6   C11  180.00   0.0  0
 D5Z  CONST_14  N4   C11  N6   C12    0.00   0.0  0
 D5Z  CONST_15  N4   C10  C17  C12    0.00   0.0  0
 D5Z  CONST_16  C15  C16  C17  C12    0.00   0.0  0
 D5Z  CONST_17  C15  C14  C13  C12    0.00   0.0  0
 D5Z  CONST_18  C10  C17  C12  C13  180.00   0.0  0
 D5Z  CONST_19  C16  C17  C12  C13    0.00   0.0  0
 D5Z  CONST_20  C16  C15  C14  C13    0.00   0.0  0
 D5Z  CONST_21  C10  C17  C16  C15  180.00   0.0  0
 D5Z  CONST_22  N4   C10  C17  C16  180.00   0.0  0
 D5Z  CONST_23  C14  C13  C12  C17    0.00   0.0  0
 D5Z  CONST_24  C14  C15  C16  C17    0.00   0.0  0
 D5Z  CONST_25  C6   C5   C4   C3   180.00   0.0  0
 D5Z  CONST_26  N3   C10  N4   C11  180.00   0.0  0
 D5Z  CONST_27  N3   C10  C17  C12  180.00   0.0  0
 D5Z  CONST_28  N3   C10  C17  C16    0.00   0.0  0
 D5Z  CONST_29  C28  C27  C5   C6   180.00   0.0  0
 D5Z  CONST_30  C7   N2   C20  C21  180.00   0.0  0
 D5Z  CONST_31  N1   N2   C20  C21    0.00   0.0  0
 D5Z  CONST_32  O3   C28  C2   C3   180.00   0.0  0
 D5Z  CONST_33  O1   C2   C3   C4   180.00   0.0  0
 D5Z  CONST_34  O3   C28  C27  C5   180.00   0.0  0
 D5Z  CONST_35  N5   C11  N6   C12  180.00   0.0  0
 D5Z  CONST_36  C27  C28  C2   O1   180.00   0.0  0
 D5Z  CONST_37  N5   C11  N4   C10  180.00   0.0  0
 D5Z  CONST_38  O2   C20  N2   N1   180.00   0.0  0
 D5Z  CONST_39  O2   C20  N2   C7     0.00   0.0  0
 D5Z  CONST_40  H29  C27  C28  C2   180.00   0.0  0
 D5Z  CONST_41  H5   C4   C3   C2   180.00   0.0  0
 D5Z  CONST_42  H4   C3   C4   C5   180.00   0.0  0
 D5Z  CONST_43  H8   C13  C12  N6     0.00   0.0  0
 D5Z  CONST_44  H10  C16  C17  C12  180.00   0.0  0
 D5Z  CONST_45  H21  C14  C13  C12  180.00   0.0  0
 D5Z  CONST_46  H9   C15  C14  C13  180.00   0.0  0
 D5Z  CONST_47  H19  N5   C11  N6     0.00   0.0  0
 D5Z  Var_01    N1   C6   C5   C4   177.98  30.0  2
 D5Z  Var_02    C18  N3   C9   C8    61.32  30.0  1
 D5Z  Var_03    C24  C23  C22  C21  -15.05  30.0  1
 D5Z  Var_04    C7   N2   N1   C6   167.43  30.0  1
 D5Z  Var_05    N3   C18  C19  C7    56.36  30.0  1
 D5Z  Var_06    N3   C9   C8   C7   -56.54  30.0  1
 D5Z  Var_07    C25  C24  C23  C22   -0.55  30.0  1
 D5Z  Var_08    C26  C25  C24  C23  -13.26  30.0  1
 D5Z  Var_09    C28  C2   O1   C1   179.23  30.0  3
 D5Z  Var_10    H1   C1   O1   C2   -60.37  30.0  3
 D5Z  Var_11    H30  C29  O3   C28  179.47  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
 D5Z  chir_01  C21  C20  C22  C26  positiv
 D5Z  chir_02  C7   N2   C19  C8   positiv
 D5Z  chir_03  C26  C25  C6   C21  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
 D5Z  plan-1  C2   0.020
 D5Z  plan-1  C3   0.020
 D5Z  plan-1  C4   0.020
 D5Z  plan-1  C5   0.020
 D5Z  plan-1  O1   0.020
 D5Z  plan-1  C6   0.020
 D5Z  plan-1  C27  0.020
 D5Z  plan-1  C28  0.020
 D5Z  plan-1  O3   0.020
 D5Z  plan-1  H4   0.020
 D5Z  plan-1  H5   0.020
 D5Z  plan-1  H29  0.020
 D5Z  plan-2  N6   0.020
 D5Z  plan-2  C11  0.020
 D5Z  plan-2  C12  0.020
 D5Z  plan-2  C13  0.020
 D5Z  plan-2  C15  0.020
 D5Z  plan-2  C16  0.020
 D5Z  plan-2  C17  0.020
 D5Z  plan-2  N3   0.020
 D5Z  plan-2  C10  0.020
 D5Z  plan-2  N4   0.020
 D5Z  plan-2  C14  0.020
 D5Z  plan-2  H8   0.020
 D5Z  plan-2  H9   0.020
 D5Z  plan-2  H10  0.020
 D5Z  plan-2  H21  0.020
 D5Z  plan-2  N5   0.020
 D5Z  plan-3  C11  0.020
 D5Z  plan-3  H19  0.020
 D5Z  plan-3  H20  0.020
 D5Z  plan-3  N5   0.020
 D5Z  plan-4  C20  0.020
 D5Z  plan-4  C21  0.020
 D5Z  plan-4  N1   0.020
 D5Z  plan-4  N2   0.020
 D5Z  plan-4  C7   0.020
 D5Z  plan-4  O2   0.020

