# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 08:36:23 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: (3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H]1NC(=O)CCCC\C=C\C=C\CCOC(=O)[C@@H]2CCC[N@](N2)C(=O)[C@H](Cc3cccc(O)c3)NC1=O
#
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
 78E  78E  (3S,6S,13E,15E,21S)-3-[(3-hydroxyphenyl)methyl]-6-(propan-2-yl)-19-oxa-1,4,7,25-tetraazabicyclo[19.3.1]pentacosa-13,15-diene-2,5,8,20-tetrone  peptide  82  40  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_78E
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
 78E  N2   N  NR16  0  -0.444   0.4851  -3.4165  -0.8045
 78E  C2   C  C     0  -0.487   0.2952  -4.0361   1.7556
 78E  N1   N  NR6   0  -0.347  -0.6191  -2.8530  -0.1757
 78E  C4   C  CR16  0  -0.202   1.6870  -3.0419  -0.0826
 78E  C5   C  C     0   0.589   2.9043  -3.4837  -0.8573
 78E  C16  C  CH2   0  -0.183   5.2425  -3.1417  -1.0392
 78E  C18  C  C1    0  -0.215   5.8588  -0.7469  -0.6679
 78E  C15  C  C     0   0.529  -0.2335   4.4118   0.5056
 78E  C17  C  CH2   0  -0.531   6.2563  -2.1719  -0.4599
 78E  C19  C  C1    0  -0.234   5.6176   0.1180   0.3203
 78E  C1   C  C     0  -0.463   1.7030  -3.5839   1.3722
 78E  C3   C  C     0  -0.310  -0.7633  -3.0579   1.2751
 78E  C20  C  C1    0  -0.237   5.1625   1.4831   0.1240
 78E  O1   O  O2    0  -0.445   3.9881  -2.8909  -0.3915
 78E  C21  C  C1    0  -0.226   4.8724   2.3191   1.1259
 78E  O2   O  O     0  -0.447   2.8925  -4.2774  -1.7639
 78E  O5   O  O     0  -0.502  -0.7806   5.1190  -0.3311
 78E  C22  C  CH2   0  -0.482   4.2797   3.6805   0.9583
 78E  C23  C  CH2   0  -0.435   2.7932   3.6611   1.3205
 78E  C29  C  CH2   0  -0.438   2.1183   5.0238   1.2303
 78E  C30  C  CH2   0  -0.559   0.6289   4.9927   1.6063
 78E  N4   N  NH1   0  -0.641  -0.3319   3.0703   0.4945
 78E  C10  C  CH1   0  -0.162  -1.0515   2.3256  -0.5098
 78E  C9   C  C     0   0.562  -1.2410   0.9158   0.0338
 78E  O4   O  O     0  -0.477  -0.4624   0.4334   0.8442
 78E  C11  C  CH1   0  -0.239  -0.3134   2.3048  -1.8745
 78E  C13  C  CH3   0  -0.682   0.9779   1.4953  -1.8482
 78E  C12  C  CH3   0  -0.693  -1.2215   1.8475  -3.0117
 78E  N3   N  NH1   0  -0.628  -2.2872   0.2306  -0.4496
 78E  C7   C  CH1   0  -0.187  -2.4324  -1.1810  -0.1757
 78E  C8   C  CH2   0  -0.570  -3.7874  -1.6892  -0.6785
 78E  C14  C  CR6   0   0.171  -4.9334  -1.0222   0.0310
 78E  C28  C  CR16  0  -0.331  -5.2805  -1.4148   1.3230
 78E  C27  C  CR16  0  -0.227  -6.3122  -0.7696   1.9862
 78E  C24  C  CR16  0  -0.412  -5.6323   0.0108  -0.5795
 78E  C25  C  CR6   0   0.371  -6.6692   0.6591   0.0906
 78E  C26  C  CR16  0  -0.396  -7.0096   0.2672   1.3816
 78E  O6   O  OH1   0  -0.633  -7.3049   1.6544  -0.5587
 78E  C6   C  C     0   0.564  -1.3046  -1.9336  -0.8917
 78E  O3   O  O     0  -0.469  -1.0920  -1.6996  -2.0675
 78E  H1   H  HNR6  0   0.372   0.3739  -4.4232  -0.8544
 78E  H2   H  H     0   0.248   0.0906  -5.0308   1.3540
 78E  H3   H  H     0   0.269   0.2100  -4.1250   2.8385
 78E  H4   H  HCR6  0   0.287   1.6989  -1.9484  -0.0506
 78E  H6   H  HCH2  0   0.239   5.1395  -2.9913  -2.1164
 78E  H7   H  HCH2  0   0.252   5.5509  -4.1750  -0.8671
 78E  H9   H  H     0   0.239   5.7328  -0.4236  -1.6993
 78E  H12  H  HCH2  0   0.250   6.4090  -2.3770   0.6024
 78E  H13  H  HCH2  0   0.256   7.2064  -2.3825  -0.9610
 78E  H18  H  H     0   0.236   5.7379  -0.2113   1.3499
 78E  H19  H  H     0   0.254   2.0526  -2.8022   2.0473
 78E  H20  H  H     0   0.259   2.3902  -4.4250   1.4798
 78E  H21  H  H     0   0.261  -1.7565  -3.4492   1.5043
 78E  H22  H  H     0   0.256  -0.6447  -2.1088   1.8019
 78E  H26  H  H     0   0.234   5.0231   1.8148  -0.9025
 78E  H27  H  H     0   0.238   5.0025   1.9727   2.1492
 78E  H31  H  HCH2  0   0.232   4.7993   4.4024   1.5963
 78E  H32  H  HCH2  0   0.232   4.3996   4.0216  -0.0737
 78E  H33  H  HCH2  0   0.227   2.3002   2.9501   0.6546
 78E  H34  H  HCH2  0   0.225   2.6689   3.2677   2.3349
 78E  H39  H  HCH2  0   0.241   2.6219   5.7182   1.9075
 78E  H40  H  HCH2  0   0.231   2.2376   5.4379   0.2249
 78E  H41  H  HCH2  0   0.266   0.2796   6.0086   1.7918
 78E  H42  H  HCH2  0   0.250   0.5027   4.4331   2.5373
 78E  H29  H  HNH1  0   0.398   0.1256   2.5327   1.2151
 78E  H8   H  HCH1  0   0.277  -2.0308   2.7916  -0.6637
 78E  H14  H  HCH1  0   0.254  -0.0585   3.3492  -2.0678
 78E  H15  H  HCH3  0   0.230   0.7832   0.4236  -1.7797
 78E  H16  H  HCH3  0   0.236   1.5420   1.6651  -2.7661
 78E  H17  H  HCH3  0   0.237   1.6268   1.7719  -1.0163
 78E  H23  H  HCH3  0   0.230  -2.1696   2.3902  -3.0119
 78E  H24  H  HCH3  0   0.243  -0.7409   2.0383  -3.9716
 78E  H25  H  HCH3  0   0.231  -1.4326   0.7788  -2.9639
 78E  H28  H  HNH1  0   0.401  -2.8552   0.6459  -1.1713
 78E  H5   H  HCH1  0   0.292  -2.3945  -1.3164   0.9044
 78E  H10  H  HCH2  0   0.275  -3.8575  -1.5350  -1.7578
 78E  H11  H  HCH2  0   0.285  -3.8243  -2.7684  -0.5121
 78E  H38  H  HCR6  0   0.244  -4.7483  -2.2263   1.8053
 78E  H37  H  HCR6  0   0.260  -6.5832  -1.0752   2.9885
 78E  H35  H  HCR6  0   0.256  -5.3838   0.3189  -1.5894
 78E  H36  H  HCR6  0   0.271  -7.8153   0.7620   1.9116
 78E  H30  H  HOH1  0   0.475  -7.9931   2.0340  -0.0008

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
 78E  C30  C29  single    1.536  0.020  1.536
 78E  C30  C15  single    1.514  0.020  1.514
 78E  C29  C23  single    1.523  0.020  1.523
 78E  C13  C11  single    1.524  0.020  1.524
 78E  C23  C22  single    1.530  0.020  1.530
 78E  N4   C15  single    1.345  0.020  1.345
 78E  N4   C10  single    1.443  0.020  1.443
 78E  C22  C21  single    1.494  0.020  1.494
 78E  C15  O5   double    1.225  0.020  1.225
 78E  C21  C20  double    1.337  0.020  1.337
 78E  C11  C10  single    1.552  0.020  1.552
 78E  C11  C12  single    1.525  0.020  1.525
 78E  C10  C9   single    1.523  0.020  1.523
 78E  C20  C19  single    1.452  0.020  1.452
 78E  O4   C9   double    1.223  0.020  1.223
 78E  C9   N3   single    1.341  0.020  1.341
 78E  C19  C18  double    1.335  0.020  1.335
 78E  C18  C17  single    1.494  0.020  1.494
 78E  N3   C7   single    1.445  0.020  1.445
 78E  C17  C16  single    1.518  0.020  1.518
 78E  C7   C8   single    1.532  0.020  1.532
 78E  C7   C6   single    1.533  0.020  1.533
 78E  O2   C5   double    1.205  0.020  1.205
 78E  C8   C14  single    1.504  0.020  1.504
 78E  N2   N1   single    1.390  0.020  1.390
 78E  N2   C4   single    1.451  0.020  1.451
 78E  C28  C14  aromatic  1.394  0.020  1.394
 78E  C28  C27  aromatic  1.386  0.020  1.386
 78E  C16  O1   single    1.434  0.020  1.434
 78E  C5   O1   single    1.320  0.020  1.320
 78E  C5   C4   single    1.509  0.020  1.509
 78E  C6   N1   single    1.352  0.020  1.352
 78E  C6   O3   double    1.218  0.020  1.218
 78E  C14  C24  aromatic  1.389  0.020  1.389
 78E  N1   C3   single    1.472  0.020  1.472
 78E  C4   C1   single    1.553  0.020  1.553
 78E  C27  C26  aromatic  1.388  0.020  1.388
 78E  C3   C2   single    1.519  0.020  1.519
 78E  C24  C25  aromatic  1.394  0.020  1.394
 78E  C1   C2   single    1.527  0.020  1.527
 78E  C26  C25  aromatic  1.391  0.020  1.391
 78E  C25  O6   single    1.348  0.020  1.348
 78E  N2   H1   single    0.890  0.020  1.040
 78E  C2   H2   single    0.970  0.020  1.090
 78E  C2   H3   single    0.970  0.020  1.090
 78E  C4   H4   single    0.970  0.020  1.090
 78E  C7   H5   single    0.970  0.020  1.090
 78E  C16  H6   single    0.970  0.020  1.090
 78E  C16  H7   single    0.970  0.020  1.090
 78E  C10  H8   single    0.970  0.020  1.090
 78E  C18  H9   single    0.930  0.020  1.080
 78E  C8   H10  single    0.970  0.020  1.090
 78E  C8   H11  single    0.970  0.020  1.090
 78E  C17  H12  single    0.970  0.020  1.090
 78E  C17  H13  single    0.970  0.020  1.090
 78E  C11  H14  single    0.970  0.020  1.090
 78E  C13  H15  single    0.970  0.020  1.090
 78E  C13  H16  single    0.970  0.020  1.090
 78E  C13  H17  single    0.970  0.020  1.090
 78E  C19  H18  single    0.930  0.020  1.080
 78E  C1   H19  single    0.970  0.020  1.090
 78E  C1   H20  single    0.970  0.020  1.090
 78E  C3   H21  single    0.970  0.020  1.090
 78E  C3   H22  single    0.970  0.020  1.090
 78E  C12  H23  single    0.970  0.020  1.090
 78E  C12  H24  single    0.970  0.020  1.090
 78E  C12  H25  single    0.970  0.020  1.090
 78E  C20  H26  single    0.930  0.020  1.080
 78E  C21  H27  single    0.930  0.020  1.080
 78E  N3   H28  single    0.860  0.020  1.020
 78E  N4   H29  single    0.860  0.020  1.020
 78E  O6   H30  single    0.850  0.020  0.980
 78E  C22  H31  single    0.970  0.020  1.090
 78E  C22  H32  single    0.970  0.020  1.090
 78E  C23  H33  single    0.970  0.020  1.090
 78E  C23  H34  single    0.970  0.020  1.090
 78E  C24  H35  single    0.930  0.020  1.080
 78E  C26  H36  single    0.930  0.020  1.080
 78E  C27  H37  single    0.930  0.020  1.080
 78E  C28  H38  single    0.930  0.020  1.080
 78E  C29  H39  single    0.970  0.020  1.090
 78E  C29  H40  single    0.970  0.020  1.090
 78E  C30  H41  single    0.970  0.020  1.090
 78E  C30  H42  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
 78E  H1   N2   C4   111.80  3.000
 78E  H1   N2   N1   109.73  3.000
 78E  C4   N2   N1   109.16  3.000
 78E  H3   C2   H2   106.05  3.000
 78E  H3   C2   C3   108.19  3.000
 78E  H2   C2   C3   109.85  3.000
 78E  H3   C2   C1   110.22  3.000
 78E  H2   C2   C1   110.49  3.000
 78E  C3   C2   C1   111.85  3.000
 78E  C6   N1   C3   124.53  3.000
 78E  C3   N1   N2   117.85  3.000
 78E  C6   N1   N2   116.03  3.000
 78E  H4   C4   C1   108.75  3.000
 78E  H4   C4   C5   107.39  3.000
 78E  C1   C4   C5   111.75  3.000
 78E  H4   C4   N2   106.35  3.000
 78E  C1   C4   N2   112.62  3.000
 78E  C5   C4   N2   109.70  3.000
 78E  O2   C5   O1   124.70  3.000
 78E  O1   C5   C4   110.46  3.000
 78E  O2   C5   C4   124.83  3.000
 78E  H7   C16  H6   108.19  3.000
 78E  H7   C16  O1   109.96  3.000
 78E  H6   C16  O1   109.81  3.000
 78E  H7   C16  C17  110.85  3.000
 78E  H6   C16  C17  110.57  3.000
 78E  O1   C16  C17  107.47  3.000
 78E  H9   C18  C19  119.22  3.000
 78E  H9   C18  C17  116.50  3.000
 78E  C19  C18  C17  124.26  3.000
 78E  N4   C15  C30  115.48  3.000
 78E  N4   C15  O5   122.52  3.000
 78E  C30  C15  O5   121.98  3.000
 78E  H13  C17  H12  106.72  3.000
 78E  H13  C17  C18  110.53  3.000
 78E  H12  C17  C18  110.59  3.000
 78E  H13  C17  C16  106.38  3.000
 78E  H12  C17  C16  110.15  3.000
 78E  C18  C17  C16  112.24  3.000
 78E  H18  C19  C20  116.56  3.000
 78E  H18  C19  C18  118.98  3.000
 78E  C20  C19  C18  124.43  3.000
 78E  H20  C1   H19  106.83  3.000
 78E  H20  C1   C4   111.58  3.000
 78E  H19  C1   C4   109.46  3.000
 78E  H20  C1   C2   109.11  3.000
 78E  H19  C1   C2   110.63  3.000
 78E  C4   C1   C2   109.21  3.000
 78E  H22  C3   H21  108.00  3.000
 78E  H22  C3   N1   110.11  3.000
 78E  H21  C3   N1   110.23  3.000
 78E  H22  C3   C2   109.35  3.000
 78E  H21  C3   C2   109.68  3.000
 78E  N1   C3   C2   109.45  3.000
 78E  H26  C20  C21  119.26  3.000
 78E  H26  C20  C19  117.02  3.000
 78E  C21  C20  C19  123.68  3.000
 78E  C16  O1   C5   118.70  3.000
 78E  H27  C21  C22  116.29  3.000
 78E  H27  C21  C20  118.68  3.000
 78E  C22  C21  C20  124.88  3.000
 78E  H32  C22  H31  107.00  3.000
 78E  H32  C22  C23  109.51  3.000
 78E  H31  C22  C23  109.37  3.000
 78E  H32  C22  C21  110.27  3.000
 78E  H31  C22  C21  110.32  3.000
 78E  C23  C22  C21  110.32  3.000
 78E  H34  C23  H33  106.25  3.000
 78E  H34  C23  C29  109.02  3.000
 78E  H33  C23  C29  110.27  3.000
 78E  H34  C23  C22  109.52  3.000
 78E  H33  C23  C22  107.61  3.000
 78E  C29  C23  C22  113.89  3.000
 78E  H40  C29  H39  106.18  3.000
 78E  H40  C29  C30  109.78  3.000
 78E  H39  C29  C30  107.93  3.000
 78E  H40  C29  C23  110.17  3.000
 78E  H39  C29  C23  109.12  3.000
 78E  C30  C29  C23  113.39  3.000
 78E  H42  C30  H41  107.16  3.000
 78E  H42  C30  C29  109.30  3.000
 78E  H41  C30  C29  109.48  3.000
 78E  H42  C30  C15  110.91  3.000
 78E  H41  C30  C15  107.38  3.000
 78E  C29  C30  C15  112.46  3.000
 78E  H29  N4   C10  116.64  3.000
 78E  H29  N4   C15  119.50  3.000
 78E  C10  N4   C15  123.85  3.000
 78E  H8   C10  C11  107.90  3.000
 78E  H8   C10  C9   109.44  3.000
 78E  C11  C10  C9   111.15  3.000
 78E  H8   C10  N4   108.92  3.000
 78E  C9   C10  N4   106.95  3.000
 78E  C11  C10  N4   112.45  3.000
 78E  N3   C9   O4   122.28  3.000
 78E  N3   C9   C10  116.20  3.000
 78E  O4   C9   C10  121.50  3.000
 78E  H14  C11  C12  107.08  3.000
 78E  H14  C11  C13  108.25  3.000
 78E  C12  C11  C13  110.98  3.000
 78E  H14  C11  C10  104.71  3.000
 78E  C12  C11  C10  112.11  3.000
 78E  C13  C11  C10  113.26  3.000
 78E  H17  C13  H16  107.14  3.000
 78E  H17  C13  H15  107.89  3.000
 78E  H16  C13  H15  107.34  3.000
 78E  H17  C13  C11  112.49  3.000
 78E  H16  C13  C11  109.93  3.000
 78E  H15  C13  C11  111.81  3.000
 78E  H25  C12  H24  107.18  3.000
 78E  H25  C12  H23  108.60  3.000
 78E  H24  C12  H23  107.18  3.000
 78E  H25  C12  C11  112.11  3.000
 78E  H24  C12  C11  109.97  3.000
 78E  H23  C12  C11  111.59  3.000
 78E  H28  N3   C7   118.78  3.000
 78E  H28  N3   C9   119.17  3.000
 78E  C7   N3   C9   120.62  3.000
 78E  H5   C7   C6   112.11  3.000
 78E  H5   C7   C8   108.36  3.000
 78E  C6   C7   C8   109.55  3.000
 78E  H5   C7   N3   107.81  3.000
 78E  C6   C7   N3   108.48  3.000
 78E  C8   C7   N3   110.53  3.000
 78E  H11  C8   H10  106.71  3.000
 78E  H11  C8   C14  109.91  3.000
 78E  H10  C8   C14  110.77  3.000
 78E  H11  C8   C7   107.91  3.000
 78E  H10  C8   C7   109.52  3.000
 78E  C14  C8   C7   111.85  3.000
 78E  C24  C14  C28  119.44  3.000
 78E  C24  C14  C8   120.40  3.000
 78E  C28  C14  C8   120.13  3.000
 78E  H38  C28  C27  120.08  3.000
 78E  H38  C28  C14  120.07  3.000
 78E  C27  C28  C14  119.85  3.000
 78E  H37  C27  C26  119.24  3.000
 78E  H37  C27  C28  119.88  3.000
 78E  C26  C27  C28  120.88  3.000
 78E  H35  C24  C25  119.06  3.000
 78E  H35  C24  C14  120.35  3.000
 78E  C25  C24  C14  120.59  3.000
 78E  O6   C25  C26  122.66  3.000
 78E  O6   C25  C24  117.56  3.000
 78E  C26  C25  C24  119.78  3.000
 78E  H36  C26  C25  120.46  3.000
 78E  H36  C26  C27  120.09  3.000
 78E  C25  C26  C27  119.45  3.000
 78E  H30  O6   C25  110.42  3.000
 78E  O3   C6   C7   119.01  3.000
 78E  O3   C6   N1   123.62  3.000
 78E  C7   C6   N1   117.35  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
 78E  CONST_01  C26  C27  C28  C14     0.00   0.0  0
 78E  CONST_02  C26  C25  C24  C14     0.00   0.0  0
 78E  CONST_03  C25  C24  C14  C28     0.00   0.0  0
 78E  CONST_04  C25  C26  C27  C28     0.00   0.0  0
 78E  CONST_05  C24  C14  C28  C27     0.00   0.0  0
 78E  CONST_06  C24  C25  C26  C27     0.00   0.0  0
 78E  CONST_07  C7   C6   N1   N2    180.00   0.0  0
 78E  CONST_08  C7   C6   N1   C3      0.00   0.0  0
 78E  CONST_09  C10  N4   C15  C30   180.00   0.0  0
 78E  CONST_10  C7   N3   C9   C10   180.00   0.0  0
 78E  CONST_11  C27  C28  C14  C8    180.00   0.0  0
 78E  CONST_12  C25  C24  C14  C8    180.00   0.0  0
 78E  CONST_13  O6   C25  C24  C14   180.00   0.0  0
 78E  CONST_14  O6   C25  C26  C27   180.00   0.0  0
 78E  CONST_15  O3   C6   N1   N2      0.00   0.0  0
 78E  CONST_16  O3   C6   N1   C3    180.00   0.0  0
 78E  CONST_17  C10  N4   C15  O5      0.00   0.0  0
 78E  CONST_18  C7   N3   C9   O4      0.00   0.0  0
 78E  CONST_19  H37  C27  C28  C14   180.00   0.0  0
 78E  CONST_20  H35  C24  C14  C28   180.00   0.0  0
 78E  CONST_21  H36  C26  C27  C28   180.00   0.0  0
 78E  CONST_22  H38  C28  C14  C24   180.00   0.0  0
 78E  CONST_23  H29  N4   C15  C30     0.00   0.0  0
 78E  CONST_24  H28  N3   C9   C10     0.00   0.0  0
 78E  Var_01    C20  C19  C18  C17  -176.58   0.0  0
 78E  Var_02    C22  C21  C20  C19  -173.85   0.0  0
 78E  Var_03    C2   C3   N1   N2     -7.29  30.0  3
 78E  Var_04    C1   C2   C3   N1     54.95  30.0  1
 78E  Var_05    C3   C2   C1   C4    -42.07  30.0  1
 78E  Var_06    C17  C16  O1   C5    170.70  30.0  1
 78E  Var_07    C19  C18  C17  C16   118.29  30.0  1
 78E  Var_08    C21  C20  C19  C18   177.12  30.0  1
 78E  Var_09    O1   C16  C17  C18   -59.33  30.0  1
 78E  Var_10    C23  C29  C30  C15   -76.40  30.0  1
 78E  Var_11    C23  C22  C21  C20   103.66  30.0  1
 78E  Var_12    C29  C23  C22  C21   177.74  30.0  1
 78E  Var_13    C30  C29  C23  C22  -179.57  30.0  1
 78E  Var_14    N4   C15  C30  C29    84.82  30.0  1
 78E  Var_15    O2   C5   O1   C16     3.39  30.0  1
 78E  Var_16    C28  C14  C8   C7    -77.24  30.0  2
 78E  Var_17    H9   C18  C19  C20     1.35   0.0  0
 78E  Var_18    H26  C20  C21  C22     3.94   0.0  0
 78E  Var_19    H15  C13  C11  C10    71.29  30.0  3
 78E  Var_20    H23  C12  C11  C10    49.65  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
 78E  chir_01  C4   N2  C5   C1  positiv
 78E  chir_02  C10  N4  C11  C9  negativ
 78E  chir_03  C7   N3  C6   C8  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
 78E  plan-1  C18  0.020
 78E  plan-1  C17  0.020
 78E  plan-1  C19  0.020
 78E  plan-1  C20  0.020
 78E  plan-1  H9   0.020
 78E  plan-1  H18  0.020
 78E  plan-2  C4   0.020
 78E  plan-2  C5   0.020
 78E  plan-2  O1   0.020
 78E  plan-2  O2   0.020
 78E  plan-3  C8   0.020
 78E  plan-3  C14  0.020
 78E  plan-3  C28  0.020
 78E  plan-3  C27  0.020
 78E  plan-3  C24  0.020
 78E  plan-3  C25  0.020
 78E  plan-3  C26  0.020
 78E  plan-3  O6   0.020
 78E  plan-3  H38  0.020
 78E  plan-3  H37  0.020
 78E  plan-3  H35  0.020
 78E  plan-3  H36  0.020
 78E  plan-4  C10  0.020
 78E  plan-4  C9   0.020
 78E  plan-4  O4   0.020
 78E  plan-4  N3   0.020
 78E  plan-4  C7   0.020
 78E  plan-4  H28  0.020
 78E  plan-5  N2   0.020
 78E  plan-5  N1   0.020
 78E  plan-5  C3   0.020
 78E  plan-5  C7   0.020
 78E  plan-5  C6   0.020
 78E  plan-5  O3   0.020
 78E  plan-6  C15  0.020
 78E  plan-6  O5   0.020
 78E  plan-6  C30  0.020
 78E  plan-6  N4   0.020
 78E  plan-6  C10  0.020
 78E  plan-6  H29  0.020
 78E  plan-7  C19  0.020
 78E  plan-7  C20  0.020
 78E  plan-7  C21  0.020
 78E  plan-7  C22  0.020
 78E  plan-7  H26  0.020
 78E  plan-7  H27  0.020

