# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 03:36:35 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: 1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-[3,4-bis[bis(fluoranyl)methoxy]phenyl]-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(=O)N(CC(=O)N2CCC(CC2)N3N=C([C@H]4CC=CC[C@H]4C3=O)c5ccc(OC(F)F)c(OC(F)F)c5)C(=O)C1
#
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
 D68  D68  1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-[3,4-bis[bis(fluoranyl)methoxy]phenyl]-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione  ligand  78  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_D68
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
 D68  O3   O  O2    0  -0.499  -3.6868  -4.0205   0.8009
 D68  C25  C  CH1   0  -0.403  -3.5560   3.6315  -0.9062
 D68  N2   N  NT    0  -0.453   2.8627   2.3841   0.1147
 D68  C8   C  CH2   0  -0.327   2.2176   3.1370   1.1774
 D68  C7   C  C     0   0.565   3.5934   1.2875   0.3926
 D68  C9   C  CH2   0  -0.430   0.7071   2.9527   1.1146
 D68  C10  C  CH1   0  -0.090   0.1806   3.3508  -0.2619
 D68  C11  C  C     0   0.309  -2.8116   1.4767  -0.0303
 D68  C6   C  CH2   0  -0.470   4.1378   0.4998  -0.7978
 D68  C5   C  C     0   0.560   4.5250  -1.7948  -0.0833
 D68  C4   C  CH2   0  -0.541   5.4646  -2.8201   0.4857
 D68  N1   N  NT    0  -0.531   5.0409  -0.5286  -0.3344
 D68  C2   C  CT    0  -0.151   6.9301  -2.5974   0.1290
 D68  C1   C  CH3   0  -0.640   7.1631  -2.8014  -1.3691
 D68  C14  C  CR16  0  -0.288  -4.5483  -1.7837   0.7120
 D68  C13  C  CR16  0  -0.351  -4.3368  -0.4265   0.5166
 D68  C12  C  CR6   0   0.051  -3.0781   0.0390   0.1558
 D68  N3   N  NT    0  -0.367  -1.2592   3.1203  -0.3550
 D68  O2   O  O     0  -0.489   3.8365   0.9151   1.5292
 D68  C15  C  CR6   0   0.259  -3.5093  -2.6786   0.5528
 D68  C24  C  CH2   0  -0.467  -4.5891   4.7456  -0.8476
 D68  C23  C  C1    0  -0.227  -4.9531   5.1105   0.5580
 D68  C18  C  CH1   0   0.675   0.0401  -2.9189  -0.0237
 D68  C17  C  CR6   0   0.358  -2.2357  -2.2225   0.1968
 D68  C16  C  CH1   0   0.670  -4.1895  -4.7903  -0.1983
 D68  C22  C  C1    0  -0.220  -4.6707   4.3516   1.6124
 D68  C21  C  CH2   0  -0.466  -3.9657   3.0340   1.5238
 D68  C20  C  CH1   0  -0.386  -3.8856   2.5135   0.0792
 D68  C19  C  CR16  0  -0.399  -2.0290  -0.8715   0.0001
 D68  N4   N  N     0  -0.252  -1.5987   1.8134  -0.2330
 D68  F1   F  F     0  -0.331  -5.4571  -4.4251  -0.5047
 D68  F2   F  F     0  -0.329  -3.4832  -4.6361  -1.3394
 D68  O4   O  O2    0  -0.489  -1.2866  -3.1975   0.0828
 D68  F3   F  F     0  -0.337   0.3092  -2.2660  -1.1761
 D68  F4   F  F     0  -0.332   0.4515  -2.1213   0.9819
 D68  C26  C  C     0   0.596  -2.1436   4.1174  -0.6675
 D68  O5   O  O     0  -0.456  -1.7931   5.2753  -0.7930
 D68  C27  C  CH2   0  -0.426   0.9306   2.6164  -1.3717
 D68  C28  C  CH2   0  -0.335   2.4356   2.7972  -1.2107
 D68  C29  C  C     0   0.568   6.3256  -0.1292  -0.0000
 D68  O6   O  O     0  -0.442   6.6537   1.0293  -0.1358
 D68  C30  C  CH2   0  -0.540   7.2637  -1.1690   0.5421
 D68  H1   H  HCH1  0   0.311  -3.5504   3.2047  -1.9181
 D68  H2   H  HCH2  0   0.272   2.6057   2.8163   2.1398
 D68  H3   H  HCH2  0   0.248   2.4753   4.1939   1.0552
 D68  H4   H  HCH2  0   0.241   0.4637   1.9076   1.3213
 D68  H5   H  HCH2  0   0.251   0.2322   3.5605   1.8882
 D68  H6   H  HCH1  0   0.267   0.3276   4.4233  -0.3936
 D68  H7   H  HCH2  0   0.311   3.3210   0.0295  -1.3431
 D68  H8   H  HCH2  0   0.302   4.6633   1.1474  -1.4967
 D68  H9   H  HCH2  0   0.288   5.3440  -2.7897   1.5754
 D68  H10  H  HCH2  0   0.284   5.1154  -3.8029   0.1632
 D68  H11  H  HCH3  0   0.237   7.5567  -4.6050   0.6554
 D68  H12  H  HCH3  0   0.237   8.8582  -3.4158   0.6943
 D68  H13  H  HCH3  0   0.232   7.6605  -3.4537   1.9899
 D68  H14  H  HCH3  0   0.231   6.5610  -2.1326  -1.9869
 D68  H15  H  HCH3  0   0.238   8.2100  -2.6256  -1.6224
 D68  H16  H  HCH3  0   0.238   6.9183  -3.8243  -1.6603
 D68  H17  H  HCR6  0   0.285  -5.5228  -2.1395   1.0164
 D68  H18  H  HCR6  0   0.264  -5.1669   0.2522   0.6537
 D68  H19  H  HCH2  0   0.256  -4.2294   5.6250  -1.3840
 D68  H20  H  HCH2  0   0.260  -5.4859   4.4227  -1.3862
 D68  H21  H  H     0   0.244  -5.4823   6.0460   0.7025
 D68  H22  H  HCH1  0   0.242   0.5847  -3.8598  -0.0017
 D68  H23  H  HCH1  0   0.219  -4.1716  -5.8296   0.1194
 D68  H24  H  H     0   0.244  -4.9520   4.6859   2.6048
 D68  H25  H  HCH2  0   0.251  -2.9652   3.1277   1.9624
 D68  H26  H  HCH2  0   0.264  -4.4817   2.2965   2.1437
 D68  H27  H  HCH1  0   0.291  -4.8577   2.1046  -0.2020
 D68  H28  H  HCR6  0   0.292  -1.0666  -0.4777  -0.2854
 D68  H29  H  HCH2  0   0.242   0.6898   1.5511  -1.3436
 D68  H30  H  HCH2  0   0.254   0.6242   2.9987  -2.3476
 D68  H31  H  HCH2  0   0.257   2.7046   3.8496  -1.3435
 D68  H32  H  HCH2  0   0.280   2.9607   2.2455  -1.9854
 D68  H33  H  HCH2  0   0.290   7.2239  -1.0837   1.6349
 D68  H34  H  HCH2  0   0.285   8.2763  -0.8883   0.2467
 D68  O1   O  O     0  -0.419   3.3619  -2.0379  -0.3083
 D68  C3   C  CH3   0  -0.636   7.8006  -3.5731   0.9137

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
 D68  C28  N2   single    1.453  0.020  1.453
 D68  C28  C27  single    1.524  0.020  1.524
 D68  O1   C5   double    1.209  0.020  1.209
 D68  O2   C7   double    1.221  0.020  1.221
 D68  C3   C2   single    1.525  0.020  1.525
 D68  N2   C7   single    1.347  0.020  1.347
 D68  N2   C8   single    1.453  0.020  1.453
 D68  C27  C10  single    1.528  0.020  1.528
 D68  C4   C5   single    1.503  0.020  1.503
 D68  C4   C2   single    1.525  0.020  1.525
 D68  C5   N1   single    1.390  0.020  1.390
 D68  C7   C6   single    1.528  0.020  1.528
 D68  O5   C26  double    1.216  0.020  1.216
 D68  C2   C1   single    1.530  0.020  1.530
 D68  C2   C30  single    1.524  0.020  1.524
 D68  C8   C9   single    1.523  0.020  1.523
 D68  C10  C9   single    1.527  0.020  1.527
 D68  C10  N3   single    1.461  0.020  1.461
 D68  N1   C6   single    1.445  0.020  1.445
 D68  N1   C29  single    1.386  0.020  1.386
 D68  C26  N3   single    1.369  0.020  1.369
 D68  C26  C25  single    1.513  0.020  1.513
 D68  N3   N4   single    1.356  0.020  1.356
 D68  C29  C30  single    1.502  0.020  1.502
 D68  C29  O6   double    1.212  0.020  1.212
 D68  C25  C24  single    1.520  0.020  1.520
 D68  C25  C20  single    1.526  0.020  1.526
 D68  C24  C23  single    1.497  0.020  1.497
 D68  N4   C11  double    1.275  0.020  1.275
 D68  C23  C22  double    1.329  0.020  1.329
 D68  F3   C18  single    1.352  0.020  1.352
 D68  C11  C20  single    1.497  0.020  1.497
 D68  C11  C12  single    1.474  0.020  1.474
 D68  C20  C21  single    1.538  0.020  1.538
 D68  C22  C21  single    1.497  0.020  1.497
 D68  F4   C18  single    1.348  0.020  1.348
 D68  C18  O4   single    1.360  0.020  1.360
 D68  C19  C12  aromatic  1.398  0.020  1.398
 D68  C19  C17  aromatic  1.381  0.020  1.381
 D68  C12  C13  aromatic  1.390  0.020  1.390
 D68  O4   C17  single    1.365  0.020  1.365
 D68  C17  C15  aromatic  1.399  0.020  1.399
 D68  C13  C14  aromatic  1.387  0.020  1.387
 D68  C15  C14  aromatic  1.381  0.020  1.381
 D68  C15  O3   single    1.376  0.020  1.376
 D68  O3   C16  single    1.358  0.020  1.358
 D68  C16  F2   single    1.351  0.020  1.351
 D68  C16  F1   single    1.354  0.020  1.354
 D68  C25  H1   single    0.970  0.020  1.090
 D68  C8   H2   single    0.970  0.020  1.090
 D68  C8   H3   single    0.970  0.020  1.090
 D68  C9   H4   single    0.970  0.020  1.090
 D68  C9   H5   single    0.970  0.020  1.090
 D68  C10  H6   single    0.970  0.020  1.090
 D68  C6   H7   single    0.970  0.020  1.090
 D68  C6   H8   single    0.970  0.020  1.090
 D68  C4   H9   single    0.970  0.020  1.090
 D68  C4   H10  single    0.970  0.020  1.090
 D68  C3   H11  single    0.970  0.020  1.090
 D68  C3   H12  single    0.970  0.020  1.090
 D68  C3   H13  single    0.970  0.020  1.090
 D68  C1   H14  single    0.970  0.020  1.090
 D68  C1   H15  single    0.970  0.020  1.090
 D68  C1   H16  single    0.970  0.020  1.090
 D68  C14  H17  single    0.930  0.020  1.080
 D68  C13  H18  single    0.930  0.020  1.080
 D68  C24  H19  single    0.970  0.020  1.090
 D68  C24  H20  single    0.970  0.020  1.090
 D68  C23  H21  single    0.930  0.020  1.080
 D68  C18  H22  single    0.970  0.020  1.090
 D68  C16  H23  single    0.970  0.020  1.090
 D68  C22  H24  single    0.930  0.020  1.080
 D68  C21  H25  single    0.970  0.020  1.090
 D68  C21  H26  single    0.970  0.020  1.090
 D68  C20  H27  single    0.970  0.020  1.090
 D68  C19  H28  single    0.930  0.020  1.080
 D68  C27  H29  single    0.970  0.020  1.090
 D68  C27  H30  single    0.970  0.020  1.090
 D68  C28  H31  single    0.970  0.020  1.090
 D68  C28  H32  single    0.970  0.020  1.090
 D68  C30  H33  single    0.970  0.020  1.090
 D68  C30  H34  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
 D68  C16  O3   C15  117.90  3.000
 D68  H1   C25  C26  105.39  3.000
 D68  H1   C25  C20  108.14  3.000
 D68  C26  C25  C20  109.57  3.000
 D68  H1   C25  C24  108.89  3.000
 D68  C20  C25  C24  111.42  3.000
 D68  C26  C25  C24  113.14  3.000
 D68  C28  N2   C7   125.41  3.000
 D68  C7   N2   C8   120.78  3.000
 D68  C28  N2   C8   112.92  3.000
 D68  H3   C8   H2   107.45  3.000
 D68  H3   C8   C9   110.22  3.000
 D68  H2   C8   C9   110.81  3.000
 D68  H3   C8   N2   108.30  3.000
 D68  H2   C8   N2   109.66  3.000
 D68  C9   C8   N2   110.33  3.000
 D68  O2   C7   C6   119.82  3.000
 D68  C6   C7   N2   116.90  3.000
 D68  O2   C7   N2   123.28  3.000
 D68  H5   C9   H4   107.54  3.000
 D68  H5   C9   C10  110.09  3.000
 D68  H4   C9   C10  110.07  3.000
 D68  H5   C9   C8   109.55  3.000
 D68  H4   C9   C8   109.20  3.000
 D68  C10  C9   C8   110.35  3.000
 D68  H6   C10  C27  108.60  3.000
 D68  H6   C10  N3   106.28  3.000
 D68  C27  C10  N3   111.20  3.000
 D68  H6   C10  C9   108.60  3.000
 D68  N3   C10  C9   110.86  3.000
 D68  C27  C10  C9   111.12  3.000
 D68  N4   C11  C20  120.75  3.000
 D68  C20  C11  C12  122.46  3.000
 D68  N4   C11  C12  116.72  3.000
 D68  H8   C6   H7   107.32  3.000
 D68  H8   C6   N1   109.13  3.000
 D68  H7   C6   N1   108.78  3.000
 D68  H8   C6   C7   111.45  3.000
 D68  H7   C6   C7   110.22  3.000
 D68  N1   C6   C7   109.86  3.000
 D68  O1   C5   N1   120.43  3.000
 D68  N1   C5   C4   117.25  3.000
 D68  O1   C5   C4   122.32  3.000
 D68  H10  C4   H9   106.46  3.000
 D68  H10  C4   C2   111.71  3.000
 D68  H9   C4   C2   109.52  3.000
 D68  H10  C4   C5   107.60  3.000
 D68  H9   C4   C5   106.77  3.000
 D68  C2   C4   C5   114.38  3.000
 D68  C29  N1   C5   124.25  3.000
 D68  C29  N1   C6   116.84  3.000
 D68  C5   N1   C6   118.31  3.000
 D68  C30  C2   C1   110.93  3.000
 D68  C30  C2   C3   109.59  3.000
 D68  C1   C2   C3   109.37  3.000
 D68  C30  C2   C4   106.49  3.000
 D68  C1   C2   C4   110.86  3.000
 D68  C3   C2   C4   109.56  3.000
 D68  H16  C1   H15  107.70  3.000
 D68  H16  C1   H14  107.43  3.000
 D68  H15  C1   H14  107.40  3.000
 D68  H16  C1   C2   110.62  3.000
 D68  H15  C1   C2   110.61  3.000
 D68  H14  C1   C2   112.87  3.000
 D68  H17  C14  C15  119.84  3.000
 D68  H17  C14  C13  119.93  3.000
 D68  C15  C14  C13  120.21  3.000
 D68  H18  C13  C12  121.21  3.000
 D68  H18  C13  C14  118.63  3.000
 D68  C12  C13  C14  120.15  3.000
 D68  C19  C12  C13  119.37  3.000
 D68  C13  C12  C11  121.55  3.000
 D68  C19  C12  C11  119.05  3.000
 D68  C26  N3   N4   124.12  3.000
 D68  N4   N3   C10  113.15  3.000
 D68  C26  N3   C10  122.42  3.000
 D68  C17  C15  C14  120.21  3.000
 D68  C14  C15  O3   120.95  3.000
 D68  C17  C15  O3   118.77  3.000
 D68  H20  C24  H19  105.42  3.000
 D68  H20  C24  C23  109.55  3.000
 D68  H19  C24  C23  110.20  3.000
 D68  H20  C24  C25  108.75  3.000
 D68  H19  C24  C25  110.34  3.000
 D68  C23  C24  C25  112.33  3.000
 D68  H21  C23  C22  119.37  3.000
 D68  H21  C23  C24  117.00  3.000
 D68  C22  C23  C24  123.63  3.000
 D68  H22  C18  F4   110.12  3.000
 D68  H22  C18  F3   109.60  3.000
 D68  F4   C18  F3   106.83  3.000
 D68  H22  C18  O4   108.05  3.000
 D68  F4   C18  O4   111.14  3.000
 D68  F3   C18  O4   111.11  3.000
 D68  O4   C17  C19  125.64  3.000
 D68  O4   C17  C15  114.91  3.000
 D68  C19  C17  C15  119.44  3.000
 D68  H23  C16  F2   110.34  3.000
 D68  H23  C16  F1   109.84  3.000
 D68  F2   C16  F1   105.52  3.000
 D68  H23  C16  O3   108.72  3.000
 D68  F1   C16  O3   111.10  3.000
 D68  F2   C16  O3   111.30  3.000
 D68  H24  C22  C21  116.60  3.000
 D68  H24  C22  C23  119.66  3.000
 D68  C21  C22  C23  123.75  3.000
 D68  H26  C21  H25  105.16  3.000
 D68  H26  C21  C20  109.21  3.000
 D68  H25  C21  C20  110.93  3.000
 D68  H26  C21  C22  109.76  3.000
 D68  H25  C21  C22  109.32  3.000
 D68  C20  C21  C22  112.22  3.000
 D68  H27  C20  C21  108.81  3.000
 D68  H27  C20  C11  111.14  3.000
 D68  C21  C20  C11  109.92  3.000
 D68  H27  C20  C25  107.48  3.000
 D68  C21  C20  C25  111.70  3.000
 D68  C11  C20  C25  107.77  3.000
 D68  H28  C19  C17  121.91  3.000
 D68  H28  C19  C12  117.48  3.000
 D68  C17  C19  C12  120.61  3.000
 D68  N3   N4   C11  120.47  3.000
 D68  C17  O4   C18  122.58  3.000
 D68  O5   C26  N3   122.06  3.000
 D68  N3   C26  C25  113.91  3.000
 D68  O5   C26  C25  123.96  3.000
 D68  H30  C27  H29  107.61  3.000
 D68  H30  C27  C28  109.26  3.000
 D68  H29  C27  C28  109.30  3.000
 D68  H30  C27  C10  110.07  3.000
 D68  H29  C27  C10  109.99  3.000
 D68  C28  C27  C10  110.54  3.000
 D68  H32  C28  H31  106.44  3.000
 D68  H32  C28  C27  109.98  3.000
 D68  H31  C28  C27  110.12  3.000
 D68  H32  C28  N2   111.36  3.000
 D68  H31  C28  N2   108.18  3.000
 D68  C27  C28  N2   110.67  3.000
 D68  C30  C29  O6   122.23  3.000
 D68  O6   C29  N1   119.96  3.000
 D68  C30  C29  N1   117.80  3.000
 D68  H34  C30  H33  106.46  3.000
 D68  H34  C30  C29  107.68  3.000
 D68  H33  C30  C29  106.45  3.000
 D68  H34  C30  C2   111.76  3.000
 D68  H33  C30  C2   109.58  3.000
 D68  C29  C30  C2   114.49  3.000
 D68  H13  C3   H12  107.86  3.000
 D68  H13  C3   H11  107.94  3.000
 D68  H12  C3   H11  107.77  3.000
 D68  H13  C3   C2   111.34  3.000
 D68  H12  C3   C2   110.94  3.000
 D68  H11  C3   C2   110.83  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
 D68  CONST_01  C19  C12  C13  C14    0.00   0.0  0
 D68  CONST_02  C19  C17  C15  C14    0.00   0.0  0
 D68  CONST_03  C17  C19  C12  C13    0.00   0.0  0
 D68  CONST_04  C17  C15  C14  C13    0.00   0.0  0
 D68  CONST_05  C15  C17  C19  C12    0.00   0.0  0
 D68  CONST_06  C15  C14  C13  C12    0.00   0.0  0
 D68  CONST_07  C17  C19  C12  C11  180.00   0.0  0
 D68  CONST_08  C14  C13  C12  C11  180.00   0.0  0
 D68  CONST_09  C10  N3   C26  C25  180.00   0.0  0
 D68  CONST_10  N4   N3   C26  C25    0.00   0.0  0
 D68  CONST_11  C29  N1   C5   C4     0.00   0.0  0
 D68  CONST_12  C19  C17  C15  O3   180.00   0.0  0
 D68  CONST_13  C13  C14  C15  O3   180.00   0.0  0
 D68  CONST_14  O4   C17  C15  C14  180.00   0.0  0
 D68  CONST_15  O4   C17  C19  C12  180.00   0.0  0
 D68  CONST_16  O5   C26  N3   C10    0.00   0.0  0
 D68  CONST_17  C4   C5   N1   C6   180.00   0.0  0
 D68  CONST_18  C29  N1   C5   O1   180.00   0.0  0
 D68  CONST_19  O5   C26  N3   N4   180.00   0.0  0
 D68  CONST_20  H28  C19  C12  C11    0.00   0.0  0
 D68  CONST_21  H18  C13  C12  C11    0.00   0.0  0
 D68  CONST_22  H17  C14  C13  C12  180.00   0.0  0
 D68  CONST_23  O2   C7   N2   C8     0.00   0.0  0
 D68  CONST_24  C6   C7   N2   C8   180.00   0.0  0
 D68  CONST_25  C28  N2   C7   C6     0.00   0.0  0
 D68  CONST_26  C28  N2   C7   O2   180.00   0.0  0
 D68  CONST_27  O1   C5   N1   C6     0.00   0.0  0
 D68  Var_01    C22  C23  C24  C25  -15.41  30.0  1
 D68  Var_02    C10  C27  C28  N2    54.74  30.0  1
 D68  Var_03    C10  C9   C8   N2   -55.98  30.0  1
 D68  Var_04    C27  C28  N2   C8   -59.53  30.0  1
 D68  Var_05    C28  N2   C8   C9    60.13  30.0  1
 D68  Var_06    C26  N3   N4   C11  -20.05  30.0  1
 D68  Var_07    C30  C2   C4   C5    53.68  30.0  1
 D68  Var_08    C30  C29  N1   C5     6.40  30.0  1
 D68  Var_09    C29  C30  C2   C4   -52.40  30.0  1
 D68  Var_10    C2   C4   C5   N1   -27.07  30.0  1
 D68  Var_11    C2   C30  C29  N1    24.66  30.0  1
 D68  Var_12    N4   C11  C12  C13  173.39  30.0  3
 D68  Var_13    C21  C22  C23  C24   -0.58  30.0  1
 D68  Var_14    C20  C21  C22  C23  -12.72  30.0  1
 D68  Var_15    N1   C6   C7   N2   172.24  30.0  3
 D68  Var_16    C5   N1   C6   C7    92.46  30.0  2
 D68  Var_17    C19  C17  O4   C18   11.37  30.0  2
 D68  Var_18    H11  C3   C2   C4    61.76  30.0  3
 D68  Var_19    H14  C1   C2   C4    58.76  30.0  3
 D68  Var_20    F2   C16  O3   C15   52.52  30.0  3
 D68  Var_21    F3   C18  O4   C17  -65.24  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
 D68  chir_01  C25  C26  C24  C20  positiv
 D68  chir_02  C10  N3   C27  C9   positiv
 D68  chir_03  C20  C25  C11  C21  negativ

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
 D68  plan-1  O3   0.020
 D68  plan-1  C11  0.020
 D68  plan-1  C14  0.020
 D68  plan-1  C13  0.020
 D68  plan-1  C12  0.020
 D68  plan-1  C15  0.020
 D68  plan-1  C17  0.020
 D68  plan-1  C19  0.020
 D68  plan-1  O4   0.020
 D68  plan-1  H17  0.020
 D68  plan-1  H18  0.020
 D68  plan-1  H28  0.020
 D68  plan-2  N2   0.020
 D68  plan-2  C8   0.020
 D68  plan-2  C7   0.020
 D68  plan-2  C6   0.020
 D68  plan-2  O2   0.020
 D68  plan-2  C28  0.020
 D68  plan-3  N1   0.020
 D68  plan-3  C29  0.020
 D68  plan-3  O6   0.020
 D68  plan-3  C30  0.020
 D68  plan-4  C6   0.020
 D68  plan-4  C5   0.020
 D68  plan-4  C4   0.020
 D68  plan-4  N1   0.020
 D68  plan-4  C29  0.020
 D68  plan-4  O1   0.020
 D68  plan-5  C25  0.020
 D68  plan-5  C10  0.020
 D68  plan-5  N3   0.020
 D68  plan-5  N4   0.020
 D68  plan-5  C26  0.020
 D68  plan-5  O5   0.020

