# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 30 07:16:18 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@@H](O)[C@@H](N)C[C@H](C)COC(=O)c1cn(Cc2ccccc2)c3ccccc13
#
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
 C80  C80  '(2S,4S,5R,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl 1-benzyl-1H-indole-3-carboxylate'  ligand  78  37  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C80
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
 C80  C1    C  CR16  0  -0.282    5.8775   2.8185  -0.8041
 C80  C2    C  CR16  0  -0.239    6.3361   3.6671  -1.8003
 C80  C3    C  CR16  0  -0.265    7.6184   4.2002  -1.7293
 C80  C4    C  CR16  0  -0.241    8.4373   3.8787  -0.6568
 C80  C5    C  CR16  0  -0.311    7.9763   3.0248   0.3383
 C80  C6    C  CR6   0   0.120    6.6956   2.4896   0.2742
 C80  C7    C  CH2   0  -0.410    6.1969   1.5752   1.3660
 C80  N8    N  NR5   0  -0.516    5.6975   0.3191   0.8486
 C80  C16   C  CR15  0   0.008    4.3963  -0.0279   0.7452
 C80  C9    C  CR56  0   0.371    6.4737  -0.6671   0.2823
 C80  C13   C  CR16  0  -0.375    6.1681  -2.8057  -0.8038
 C80  C14   C  CR56  0   0.088    5.6144  -1.6779  -0.1897
 C80  C15   C  CR5   0  -0.214    4.2798  -1.2472   0.1186
 C80  C10   C  CR16  0  -0.291    7.8584  -0.7426   0.1615
 C80  C11   C  CR16  0  -0.280    8.3794  -1.8677  -0.4487
 C80  C12   C  CR16  0  -0.259    7.5422  -2.8869  -0.9256
 C80  C17   C  C     0   0.526    3.0454  -1.9365  -0.2093
 C80  O18   O  O     0  -0.467    2.9856  -2.9619  -0.8529
 C80  O19   O  O2    0  -0.475    1.9739  -1.3076   0.2669
 C80  C20   C  CH2   0  -0.140    0.6829  -1.7897  -0.1130
 C80  C21   C  CH1   0  -0.295   -0.3806  -0.9166   0.5328
 C80  C22   C  CH3   0  -0.666   -0.2148   0.5524   0.1543
 C80  C23   C  CH2   0  -0.412   -1.7435  -1.4649   0.0994
 C80  C24   C  CH1   0  -0.140   -2.9523  -0.7815   0.7485
 C80  N25   N  NH2   0  -0.790   -2.9613  -0.8435   2.2029
 C80  C26   C  CH1   0   0.060   -4.2718  -1.3694   0.2166
 C80  O27   O  OH1   0  -0.665   -4.2839  -1.4282  -1.1957
 C80  C28   C  CH2   0  -0.438   -5.4823  -0.6057   0.7499
 C80  C29   C  CH1   0  -0.373   -6.8280  -1.1287   0.2298
 C80  C30   C  CH3   0  -0.663   -7.1401  -2.5401   0.7150
 C80  C31   C  C     0   0.561   -7.9180  -0.1687   0.6760
 C80  O32   O  O     0  -0.509   -8.3140  -0.1321   1.8349
 C80  N33   N  NH1   0  -0.630   -8.3774   0.6518  -0.2827
 C80  C34   C  CH2   0  -0.279   -9.4177   1.6371  -0.0918
 C80  C35   C  CH2   0  -0.421  -10.7941   1.1404  -0.5180
 C80  C36   C  CH2   0  -0.426  -11.8623   2.2194  -0.3938
 C80  C37   C  CH3   0  -0.661  -13.2353   1.7409  -0.8441
 C80  H1    H  HCR6  0   0.254    4.8747   2.4129  -0.8722
 C80  H2    H  HCR6  0   0.259    5.6901   3.9167  -2.6320
 C80  H3    H  HCR6  0   0.259    7.9759   4.8605  -2.5087
 C80  H4    H  HCR6  0   0.259    9.4380   4.2857  -0.5944
 C80  H5    H  HCR6  0   0.257    8.6238   2.7691   1.1690
 C80  H7C1  H  HCH2  0   0.287    6.9919   1.3754   2.0869
 C80  H7C2  H  HCH2  0   0.295    5.3829   2.0452   1.9190
 C80  H16   H  HCR5  0   0.306    3.6262   0.6253   1.1260
 C80  H10   H  HCR6  0   0.265    8.5076   0.0424   0.5271
 C80  H13   H  HCR6  0   0.248    5.5373  -3.5997  -1.1776
 C80  H12   H  HCR6  0   0.253    7.9843  -3.7543  -1.3980
 C80  H11   H  HCR6  0   0.256    9.4514  -1.9630  -0.5612
 C80  H201  H  HCH2  0   0.223    0.5859  -1.7580  -1.2033
 C80  H202  H  HCH2  0   0.237    0.5614  -2.8288   0.2042
 C80  H21   H  HCH1  0   0.224   -0.2808  -1.0209   1.6198
 C80  H221  H  HCH3  0   0.217   -0.3419   0.6904  -0.9223
 C80  H222  H  HCH3  0   0.234   -0.9528   1.1798   0.6547
 C80  H223  H  HCH3  0   0.239    0.7672   0.9371   0.4281
 C80  H231  H  HCH2  0   0.222   -1.8165  -1.3802  -0.9883
 C80  H232  H  HCH2  0   0.219   -1.7913  -2.5374   0.3270
 C80  H24   H  HCH1  0   0.222   -2.9450   0.2821   0.4781
 C80  H251  H  HNH2  0   0.337   -2.8103  -1.7995   2.5070
 C80  H252  H  HNH2  0   0.352   -2.1893  -0.3089   2.5801
 C80  H27   H  HOH1  0   0.441   -4.2765  -0.5259  -1.5339
 C80  H281  H  HCH2  0   0.242   -5.4699  -0.6376   1.8400
 C80  H282  H  HCH2  0   0.227   -5.3722   0.4505   0.4717
 C80  H29   H  HCH1  0   0.242   -6.7947  -1.1384  -0.8630
 C80  H301  H  HCH3  0   0.236   -8.1087  -2.8801   0.3460
 C80  H302  H  HCH3  0   0.235   -6.3925  -3.2485   0.3590
 C80  H303  H  HCH3  0   0.225   -7.1571  -2.5903   1.8039
 C80  H33   H  HNH1  0   0.396   -8.0321   0.5260  -1.2200
 C80  H341  H  HCH2  0   0.238   -9.4292   1.9339   0.9568
 C80  H342  H  HCH2  0   0.240   -9.1496   2.5247  -0.6695
 C80  H351  H  HCH2  0   0.217  -10.7448   0.7926  -1.5547
 C80  H352  H  HCH2  0   0.221  -11.0710   0.2724   0.0883
 C80  H361  H  HCH2  0   0.216  -11.9155   2.5612   0.6442
 C80  H362  H  HCH2  0   0.215  -11.5649   3.0913  -0.9846
 C80  H371  H  HCH3  0   0.217  -13.2204   1.4273  -1.8894
 C80  H372  H  HCH3  0   0.218  -13.5701   0.8885  -0.2503
 C80  H373  H  HCH3  0   0.228  -13.9847   2.5266  -0.7449
 C80  H26   H  HCH1  0   0.219   -4.3299  -2.4139   0.5457

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
 C80  C1   H1    single    0.930  0.020  1.080
 C80  C1   C2    aromatic  1.387  0.020  1.387
 C80  C1   C6    aromatic  1.393  0.020  1.393
 C80  C2   H2    single    0.930  0.020  1.080
 C80  C2   C3    aromatic  1.390  0.020  1.390
 C80  C3   H3    single    0.930  0.020  1.080
 C80  C3   C4    aromatic  1.387  0.020  1.387
 C80  C4   H4    single    0.930  0.020  1.080
 C80  C4   C5    aromatic  1.390  0.020  1.390
 C80  C5   H5    single    0.930  0.020  1.080
 C80  C5   C6    aromatic  1.389  0.020  1.389
 C80  C6   C7    single    1.509  0.020  1.509
 C80  C7   H7C1  single    0.970  0.020  1.090
 C80  C7   H7C2  single    0.970  0.020  1.090
 C80  C7   N8    single    1.447  0.020  1.447
 C80  N8   C16   aromatic  1.351  0.020  1.351
 C80  N8   C9    aromatic  1.377  0.020  1.377
 C80  C16  H16   single    0.930  0.020  1.080
 C80  C16  C15   aromatic  1.376  0.020  1.376
 C80  C9   C14   aromatic  1.408  0.020  1.408
 C80  C9   C10   aromatic  1.392  0.020  1.392
 C80  C13  H13   single    0.930  0.020  1.080
 C80  C13  C14   aromatic  1.398  0.020  1.398
 C80  C13  C12   aromatic  1.382  0.020  1.382
 C80  C14  C15   aromatic  1.436  0.020  1.436
 C80  C15  C17   single    1.451  0.020  1.451
 C80  C10  H10   single    0.930  0.020  1.080
 C80  C10  C11   aromatic  1.382  0.020  1.382
 C80  C11  H11   single    0.930  0.020  1.080
 C80  C11  C12   aromatic  1.402  0.020  1.402
 C80  C12  H12   single    0.930  0.020  1.080
 C80  C17  O18   double    1.212  0.020  1.212
 C80  C17  O19   single    1.331  0.020  1.331
 C80  O19  C20   single    1.430  0.020  1.430
 C80  C20  H201  single    0.970  0.020  1.090
 C80  C20  H202  single    0.970  0.020  1.090
 C80  C20  C21   single    1.520  0.020  1.520
 C80  C21  H21   single    0.970  0.020  1.090
 C80  C21  C22   single    1.526  0.020  1.526
 C80  C21  C23   single    1.532  0.020  1.532
 C80  C22  H221  single    0.970  0.020  1.090
 C80  C22  H222  single    0.970  0.020  1.090
 C80  C22  H223  single    0.970  0.020  1.090
 C80  C23  H231  single    0.970  0.020  1.090
 C80  C23  H232  single    0.970  0.020  1.090
 C80  C23  C24   single    1.533  0.020  1.533
 C80  C24  H24   single    0.970  0.020  1.090
 C80  C24  N25   single    1.456  0.020  1.456
 C80  C24  C26   single    1.539  0.020  1.539
 C80  N25  H251  single    0.890  0.020  1.040
 C80  N25  H252  single    0.890  0.020  1.040
 C80  C26  H26   single    0.970  0.020  1.090
 C80  C26  O27   single    1.414  0.020  1.414
 C80  C26  C28   single    1.527  0.020  1.527
 C80  O27  H27   single    0.850  0.020  0.980
 C80  C28  H281  single    0.970  0.020  1.090
 C80  C28  H282  single    0.970  0.020  1.090
 C80  C28  C29   single    1.535  0.020  1.535
 C80  C29  C30   single    1.525  0.020  1.525
 C80  C29  C31   single    1.519  0.020  1.519
 C80  C29  H29   single    0.970  0.020  1.090
 C80  C30  H301  single    0.970  0.020  1.090
 C80  C30  H302  single    0.970  0.020  1.090
 C80  C30  H303  single    0.970  0.020  1.090
 C80  C31  O32   double    1.225  0.020  1.225
 C80  C31  N33   single    1.343  0.020  1.343
 C80  N33  C34   single    1.445  0.020  1.445
 C80  N33  H33   single    0.860  0.020  1.020
 C80  C34  C35   single    1.524  0.020  1.524
 C80  C34  H341  single    0.970  0.020  1.090
 C80  C34  H342  single    0.970  0.020  1.090
 C80  C35  C36   single    1.523  0.020  1.523
 C80  C35  H351  single    0.970  0.020  1.090
 C80  C35  H352  single    0.970  0.020  1.090
 C80  C36  C37   single    1.522  0.020  1.522
 C80  C36  H361  single    0.970  0.020  1.090
 C80  C36  H362  single    0.970  0.020  1.090
 C80  C37  H371  single    0.970  0.020  1.090
 C80  C37  H372  single    0.970  0.020  1.090
 C80  C37  H373  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
 C80  H1    C1   C6    120.24  3.000
 C80  C6    C1   C2    120.43  3.000
 C80  H1    C1   C2    119.33  3.000
 C80  H2    C2   C3    120.08  3.000
 C80  C3    C2   C1    120.19  3.000
 C80  H2    C2   C1    119.72  3.000
 C80  H3    C3   C4    120.21  3.000
 C80  C4    C3   C2    119.67  3.000
 C80  H3    C3   C2    120.12  3.000
 C80  H4    C4   C5    119.77  3.000
 C80  C5    C4   C3    120.01  3.000
 C80  H4    C4   C3    120.22  3.000
 C80  H5    C5   C6    119.68  3.000
 C80  C6    C5   C4    120.62  3.000
 C80  H5    C5   C4    119.70  3.000
 C80  C7    C6   C5    120.31  3.000
 C80  C7    C6   C1    120.61  3.000
 C80  C5    C6   C1    119.08  3.000
 C80  H7C2  C7   H7C1  106.71  3.000
 C80  H7C2  C7   N8    107.33  3.000
 C80  H7C1  C7   N8    109.18  3.000
 C80  N8    C7   C6    112.41  3.000
 C80  H7C2  C7   C6    110.63  3.000
 C80  H7C1  C7   C6    110.36  3.000
 C80  C9    N8   C16   109.12  3.000
 C80  C9    N8   C7    125.04  3.000
 C80  C16   N8   C7    125.64  3.000
 C80  H16   C16  C15   129.54  3.000
 C80  C15   C16  N8    110.13  3.000
 C80  H16   C16  N8    120.33  3.000
 C80  C10   C9   C14   122.62  3.000
 C80  C10   C9   N8    129.44  3.000
 C80  C14   C9   N8    107.94  3.000
 C80  H13   C13  C12   120.45  3.000
 C80  C12   C13  C14   118.68  3.000
 C80  H13   C13  C14   120.87  3.000
 C80  C15   C14  C13   134.77  3.000
 C80  C15   C14  C9    106.25  3.000
 C80  C13   C14  C9    118.97  3.000
 C80  C17   C15  C14   126.84  3.000
 C80  C17   C15  C16   126.58  3.000
 C80  C14   C15  C16   106.55  3.000
 C80  H10   C10  C11   120.90  3.000
 C80  C11   C10  C9    117.23  3.000
 C80  H10   C10  C9    121.87  3.000
 C80  H11   C11  C12   119.48  3.000
 C80  C12   C11  C10   121.11  3.000
 C80  H11   C11  C10   119.41  3.000
 C80  H12   C12  C11   119.15  3.000
 C80  H12   C12  C13   119.46  3.000
 C80  C11   C12  C13   121.39  3.000
 C80  O19   C17  O18   123.38  3.000
 C80  O19   C17  C15   112.31  3.000
 C80  O18   C17  C15   124.31  3.000
 C80  C20   O19  C17   118.22  3.000
 C80  H202  C20  H201  107.85  3.000
 C80  H202  C20  C21   110.18  3.000
 C80  H201  C20  C21   110.15  3.000
 C80  C21   C20  O19   108.99  3.000
 C80  H202  C20  O19   110.11  3.000
 C80  H201  C20  O19   109.56  3.000
 C80  H21   C21  C23   109.12  3.000
 C80  C23   C21  C22   111.78  3.000
 C80  H21   C21  C22   109.12  3.000
 C80  C23   C21  C20   107.26  3.000
 C80  C22   C21  C20   111.81  3.000
 C80  H21   C21  C20   107.63  3.000
 C80  H223  C22  H222  106.95  3.000
 C80  H223  C22  H221  107.93  3.000
 C80  H222  C22  H221  107.50  3.000
 C80  H223  C22  C21   112.06  3.000
 C80  H222  C22  C21   111.50  3.000
 C80  H221  C22  C21   110.69  3.000
 C80  H232  C23  H231  106.21  3.000
 C80  H232  C23  C24   108.27  3.000
 C80  H231  C23  C24   109.51  3.000
 C80  C24   C23  C21   114.98  3.000
 C80  H232  C23  C21   109.26  3.000
 C80  H231  C23  C21   108.26  3.000
 C80  H24   C24  C26   106.90  3.000
 C80  C26   C24  N25   108.88  3.000
 C80  H24   C24  N25   106.71  3.000
 C80  C26   C24  C23   111.06  3.000
 C80  N25   C24  C23   114.14  3.000
 C80  H24   C24  C23   108.81  3.000
 C80  H252  N25  H251  105.82  3.000
 C80  H252  N25  C24   110.19  3.000
 C80  H251  N25  C24   109.80  3.000
 C80  H26   C26  C28   109.23  3.000
 C80  C28   C26  O27   111.27  3.000
 C80  H26   C26  O27   105.06  3.000
 C80  C28   C26  C24   111.57  3.000
 C80  O27   C26  C24   111.62  3.000
 C80  H26   C26  C24   107.79  3.000
 C80  H27   O27  C26   108.16  3.000
 C80  H282  C28  H281  106.27  3.000
 C80  H282  C28  C29   109.26  3.000
 C80  H281  C28  C29   109.80  3.000
 C80  C29   C28  C26   113.97  3.000
 C80  H282  C28  C26   108.25  3.000
 C80  H281  C28  C26   108.99  3.000
 C80  H29   C29  C31   108.72  3.000
 C80  H29   C29  C30   108.42  3.000
 C80  C31   C29  C30   110.16  3.000
 C80  H29   C29  C28   108.36  3.000
 C80  C31   C29  C28   108.32  3.000
 C80  C30   C29  C28   112.77  3.000
 C80  H303  C30  H302  107.88  3.000
 C80  H303  C30  H301  108.04  3.000
 C80  H302  C30  H301  107.22  3.000
 C80  H303  C30  C29   111.32  3.000
 C80  H302  C30  C29   110.94  3.000
 C80  H301  C30  C29   111.26  3.000
 C80  N33   C31  O32   123.12  3.000
 C80  N33   C31  C29   114.95  3.000
 C80  O32   C31  C29   121.90  3.000
 C80  H33   N33  C34   117.06  3.000
 C80  H33   N33  C31   118.09  3.000
 C80  C34   N33  C31   124.64  3.000
 C80  H342  C34  H341  106.86  3.000
 C80  H342  C34  C35   109.79  3.000
 C80  H341  C34  C35   110.38  3.000
 C80  H342  C34  N33   107.90  3.000
 C80  H341  C34  N33   108.68  3.000
 C80  C35   C34  N33   113.01  3.000
 C80  H352  C35  H351  106.51  3.000
 C80  H352  C35  C36   109.83  3.000
 C80  H351  C35  C36   109.50  3.000
 C80  H352  C35  C34   109.40  3.000
 C80  H351  C35  C34   109.13  3.000
 C80  C36   C35  C34   112.31  3.000
 C80  H362  C36  H361  106.05  3.000
 C80  H362  C36  C37   109.62  3.000
 C80  H361  C36  C37   109.57  3.000
 C80  H362  C36  C35   109.26  3.000
 C80  H361  C36  C35   109.43  3.000
 C80  C37   C36  C35   112.69  3.000
 C80  H373  C37  H372  107.61  3.000
 C80  H373  C37  H371  107.68  3.000
 C80  H372  C37  H371  107.51  3.000
 C80  H373  C37  C36   111.50  3.000
 C80  H372  C37  C36   111.18  3.000
 C80  H371  C37  C36   111.18  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
 C80  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 C80  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 C80  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 C80  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 C80  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 C80  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 C80  CONST_07  C14   C15  C16  N8      0.00   0.0  0
 C80  CONST_08  C13   C14  C9   N8    180.00   0.0  0
 C80  CONST_09  C15   C14  C9   N8      0.00   0.0  0
 C80  CONST_10  C11   C10  C9   N8    180.00   0.0  0
 C80  CONST_11  C14   C9   N8   C16     0.00   0.0  0
 C80  CONST_12  C10   C9   N8   C16   180.00   0.0  0
 C80  CONST_13  C9    C14  C15  C16     0.00   0.0  0
 C80  CONST_14  C13   C14  C15  C16   180.00   0.0  0
 C80  CONST_15  C15   C16  N8   C9      0.00   0.0  0
 C80  CONST_16  C12   C13  C14  C9      0.00   0.0  0
 C80  CONST_17  C12   C11  C10  C9      0.00   0.0  0
 C80  CONST_18  C10   C9   C14  C13     0.00   0.0  0
 C80  CONST_19  C10   C11  C12  C13     0.00   0.0  0
 C80  CONST_20  C11   C10  C9   C14     0.00   0.0  0
 C80  CONST_21  C11   C12  C13  C14     0.00   0.0  0
 C80  CONST_22  C10   C9   C14  C15   180.00   0.0  0
 C80  CONST_23  C12   C13  C14  C15   180.00   0.0  0
 C80  CONST_24  C7    C6   C1   C2    180.00   0.0  0
 C80  CONST_25  C7    C6   C5   C4    180.00   0.0  0
 C80  CONST_26  C15   C16  N8   C7    180.00   0.0  0
 C80  CONST_27  C14   C9   N8   C7    180.00   0.0  0
 C80  CONST_28  C10   C9   N8   C7      0.00   0.0  0
 C80  CONST_29  C17   C15  C16  N8    180.00   0.0  0
 C80  CONST_30  C17   C15  C14  C9    180.00   0.0  0
 C80  CONST_31  C17   C15  C14  C13     0.00   0.0  0
 C80  CONST_32  H3    C3   C2   C1    180.00   0.0  0
 C80  CONST_33  H5    C5   C6   C1    180.00   0.0  0
 C80  CONST_34  H4    C4   C3   C2    180.00   0.0  0
 C80  CONST_35  H1    C1   C2   C3    180.00   0.0  0
 C80  CONST_36  H2    C2   C3   C4    180.00   0.0  0
 C80  CONST_37  H10   C10  C9   N8      0.00   0.0  0
 C80  CONST_38  H16   C16  N8   C9    180.00   0.0  0
 C80  CONST_39  H13   C13  C14  C9    180.00   0.0  0
 C80  CONST_40  H11   C11  C10  C9    180.00   0.0  0
 C80  CONST_41  H12   C12  C13  C14   180.00   0.0  0
 C80  CONST_42  C34   N33  C31  C29   180.00   0.0  0
 C80  CONST_43  C34   N33  C31  O32     0.00   0.0  0
 C80  CONST_44  H33   N33  C31  C29     0.00   0.0  0
 C80  Var_01    N8    C7   C6   C1     53.92  30.0  2
 C80  Var_02    C16   N8   C7   C6   -105.16  30.0  2
 C80  Var_03    O18   C17  C15  C16   174.09  30.0  2
 C80  Var_04    C21   C20  O19  C17  -179.43  30.0  3
 C80  Var_05    C35   C34  N33  C31   -96.61  30.0  3
 C80  Var_06    C36   C35  C34  N33  -176.35  30.0  3
 C80  Var_07    C37   C36  C35  C34   178.83  30.0  3
 C80  Var_08    H371  C37  C36  C35   -59.97  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
 C80  chir_01  C21  C20  C22  C23  negativ
 C80  chir_02  C24  N25  C26  C23  positiv
 C80  chir_03  C26  O27  C24  C28  negativ
 C80  chir_04  C29  C28  C30  C31  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
 C80  plan-1  C1   0.020
 C80  plan-1  C2   0.020
 C80  plan-1  C3   0.020
 C80  plan-1  C4   0.020
 C80  plan-1  C5   0.020
 C80  plan-1  C6   0.020
 C80  plan-1  C7   0.020
 C80  plan-1  H1   0.020
 C80  plan-1  H2   0.020
 C80  plan-1  H3   0.020
 C80  plan-1  H4   0.020
 C80  plan-1  H5   0.020
 C80  plan-2  C7   0.020
 C80  plan-2  N8   0.020
 C80  plan-2  C16  0.020
 C80  plan-2  C9   0.020
 C80  plan-2  C13  0.020
 C80  plan-2  C14  0.020
 C80  plan-2  C15  0.020
 C80  plan-2  C10  0.020
 C80  plan-2  C11  0.020
 C80  plan-2  C12  0.020
 C80  plan-2  C17  0.020
 C80  plan-2  H16  0.020
 C80  plan-2  H10  0.020
 C80  plan-2  H13  0.020
 C80  plan-2  H12  0.020
 C80  plan-2  H11  0.020
 C80  plan-3  C29  0.020
 C80  plan-3  C31  0.020
 C80  plan-3  O32  0.020
 C80  plan-3  N33  0.020
 C80  plan-3  C34  0.020
 C80  plan-3  H33  0.020
 C80  plan-4  C15  0.020
 C80  plan-4  C17  0.020
 C80  plan-4  O18  0.020
 C80  plan-4  O19  0.020

