# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 28 21:09:07 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(c1)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccc(C)cc3
#
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
 3SD  3SD  N~4~-(2,2-dimethylpropyl)-N~1~-{(2S)-1-[(4-methylbenzyl)amino]-1-oxo-4-phenylbutan-2-yl}-N~2~-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-aspartamide  peptide  83  42  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3SD
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
 3SD  C4    C  CR15  0  -0.493    4.3789   3.5577   0.2468
 3SD  C5    C  CR5   0   0.432    5.4574   3.6775   1.0587
 3SD  C6    C  CH3   0  -0.748    6.3298   4.8133   1.4263
 3SD  O1    O  O     0  -0.323    5.7251   2.4806   1.6024
 3SD  N2    N  N     0  -0.168    4.8396   1.5612   1.1634
 3SD  C3    C  CR5   0   0.143    4.0354   2.1922   0.3572
 3SD  C41   C  C     0   0.558    2.9121   1.5007  -0.3288
 3SD  O42   O  O     0  -0.460    2.1636   2.1206  -1.0655
 3SD  C8    C  CH1   0  -0.195    1.7263  -0.5850  -0.6535
 3SD  C10   C  C     0   0.567    0.3860  -0.1496  -0.0557
 3SD  N7    N  NH1   0  -0.651    2.8034   0.1870  -0.0891
 3SD  C9    C  CH2   0  -0.612    1.9468  -2.0641  -0.3537
 3SD  C33   C  C     0   0.552    3.2043  -2.5790  -1.0323
 3SD  O35   O  O     0  -0.496    3.3980  -2.4021  -2.2269
 3SD  N34   N  NH1   0  -0.641    4.0536  -3.2328  -0.2303
 3SD  C36   C  CH2   0  -0.219    5.2991  -3.8179  -0.6807
 3SD  C37   C  CT    0  -0.151    5.7401  -5.0128   0.1728
 3SD  C40   C  CH3   0  -0.648    6.0256  -4.5807   1.6133
 3SD  C38   C  CH3   0  -0.633    4.6734  -6.1080   0.1568
 3SD  C39   C  CH3   0  -0.638    7.0316  -5.5534  -0.4423
 3SD  O11   O  O     0  -0.483    0.2805   0.1136   1.1300
 3SD  N13   N  NH1   0  -0.627   -0.6273  -0.1438  -0.9310
 3SD  C12   C  CH1   0  -0.226   -1.9956   0.1520  -0.5863
 3SD  C15   C  C     0   0.575   -2.9009  -0.8440  -1.3045
 3SD  O19   O  O     0  -0.496   -2.6300  -1.2556  -2.4241
 3SD  C14   C  CH2   0  -0.406   -2.4006   1.5751  -0.9937
 3SD  C17   C  CH2   0  -0.532   -1.5958   2.6564  -0.2735
 3SD  C18   C  CR6   0   0.143   -2.0333   4.0301  -0.6989
 3SD  C28   C  CR16  0  -0.310   -3.1174   4.6564  -0.0865
 3SD  C32   C  CR16  0  -0.314   -1.3892   4.6899  -1.7433
 3SD  C29   C  CR16  0  -0.239   -3.5462   5.9091  -0.5044
 3SD  C31   C  CR16  0  -0.239   -1.8145   5.9427  -2.1659
 3SD  C30   C  CR16  0  -0.274   -2.8956   6.5569  -1.5471
 3SD  C20   C  CH2   0  -0.319   -5.0313  -2.0436  -1.2244
 3SD  C21   C  CR6   0   0.029   -6.2072  -2.1446  -0.2950
 3SD  C22   C  CR16  0  -0.273   -6.2864  -3.1660   0.6457
 3SD  C24   C  CR6   0   0.088   -8.3803  -2.2945   1.4926
 3SD  C26   C  CR16  0  -0.271   -7.2241  -1.1948  -0.3282
 3SD  N16   N  NH1   0  -0.631   -4.0156  -1.1767  -0.6484
 3SD  C23   C  CR16  0  -0.286   -7.3572  -3.2394   1.5254
 3SD  C27   C  CH3   0  -0.722   -9.5554  -2.3941   2.4211
 3SD  C25   C  CR16  0  -0.285   -8.2936  -1.2698   0.5517
 3SD  H4    H  HCR5  0   0.289    3.9027   4.3226  -0.3415
 3SD  H6    H  HCH3  0   0.273    6.3144   4.9907   2.5021
 3SD  H6A   H  HCH3  0   0.273    7.3636   4.6293   1.1323
 3SD  H6B   H  HCH3  0   0.271    5.9868   5.7150   0.9256
 3SD  H8    H  HCH1  0   0.290    1.7143  -0.4445  -1.7377
 3SD  HN7   H  HNH1  0   0.410    3.4022  -0.2315   0.6076
 3SD  H9    H  HCH2  0   0.279    1.9648  -2.2292   0.7257
 3SD  H9A   H  HCH2  0   0.305    1.1007  -2.6332  -0.7462
 3SD  HN34  H  HNH1  0   0.402    3.8340  -3.2803   0.7513
 3SD  H36   H  HCH2  0   0.245    5.1709  -4.1415  -1.7151
 3SD  H36A  H  HCH2  0   0.240    6.0903  -3.0592  -0.6797
 3SD  H40   H  HCH3  0   0.223    5.1357  -4.2189   2.1340
 3SD  H40A  H  HCH3  0   0.235    6.4053  -5.4234   2.1941
 3SD  H40B  H  HCH3  0   0.231    6.7755  -3.7878   1.6491
 3SD  H38   H  HCH3  0   0.226    4.4381  -6.4186  -0.8632
 3SD  H38A  H  HCH3  0   0.229    5.0229  -6.9885   0.6993
 3SD  H38B  H  HCH3  0   0.225    3.7436  -5.7850   0.6276
 3SD  H39   H  HCH3  0   0.227    7.8208  -4.7985  -0.4423
 3SD  H39A  H  HCH3  0   0.231    7.3935  -6.4126   0.1249
 3SD  H39B  H  HCH3  0   0.228    6.8781  -5.8773  -1.4738
 3SD  HN13  H  HNH1  0   0.402   -0.4368  -0.3391  -1.9024
 3SD  H12   H  HCH1  0   0.280   -2.0998   0.0466   0.4954
 3SD  H14   H  HCH2  0   0.249   -3.4637   1.7081  -0.7760
 3SD  H14A  H  HCH2  0   0.244   -2.2838   1.6856  -2.0758
 3SD  H17   H  HCH2  0   0.245   -1.7184   2.5399   0.8060
 3SD  H17A  H  HCH2  0   0.260   -0.5334   2.5305  -0.4895
 3SD  H28   H  HCR6  0   0.245   -3.6301   4.1590   0.7293
 3SD  H32   H  HCR6  0   0.244   -0.5424   4.2184  -2.2293
 3SD  H29   H  HCR6  0   0.252   -4.3866   6.3824  -0.0127
 3SD  H31   H  HCR6  0   0.253   -1.2978   6.4421  -2.9757
 3SD  H30   H  HCR6  0   0.253   -3.2258   7.5351  -1.8719
 3SD  H20   H  HCH2  0   0.257   -4.6105  -3.0346  -1.4104
 3SD  H20A  H  HCH2  0   0.258   -5.3449  -1.6418  -2.1903
 3SD  H22   H  HCR6  0   0.252   -5.5045  -3.9148   0.6945
 3SD  H26   H  HCR6  0   0.252   -7.1836  -0.3883  -1.0510
 3SD  HN16  H  HNH1  0   0.409   -4.1592  -0.8349   0.2885
 3SD  H23   H  HCR6  0   0.249   -7.3953  -4.0457   2.2483
 3SD  H27   H  HCH3  0   0.250  -10.3601  -2.9785   1.9702
 3SD  H27A  H  HCH3  0   0.244   -9.2858  -2.8838   3.3562
 3SD  H27B  H  HCH3  0   0.244   -9.9635  -1.4119   2.6574
 3SD  H25   H  HCR6  0   0.249   -9.0737  -0.5192   0.5033

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
 3SD  C3   C4    aromatic  1.412  0.020  1.412
 3SD  C4   C5    aromatic  1.355  0.020  1.355
 3SD  C4   H4    single    0.930  0.020  1.080
 3SD  O1   C5    aromatic  1.342  0.020  1.342
 3SD  C5   C6    single    1.479  0.020  1.479
 3SD  C6   H6    single    0.970  0.020  1.090
 3SD  C6   H6A   single    0.970  0.020  1.090
 3SD  C6   H6B   single    0.970  0.020  1.090
 3SD  C10  C8    single    1.531  0.020  1.531
 3SD  C9   C8    single    1.525  0.020  1.525
 3SD  C8   N7    single    1.440  0.020  1.440
 3SD  C8   H8    single    0.970  0.020  1.090
 3SD  N13  C10   single    1.339  0.020  1.339
 3SD  O11  C10   double    1.219  0.020  1.219
 3SD  N16  C15   single    1.336  0.020  1.336
 3SD  O19  C15   double    1.223  0.020  1.223
 3SD  C15  C12   single    1.526  0.020  1.526
 3SD  C14  C17   single    1.528  0.020  1.528
 3SD  C17  C18   single    1.503  0.020  1.503
 3SD  C17  H17   single    0.970  0.020  1.090
 3SD  C17  H17A  single    0.970  0.020  1.090
 3SD  C20  C21   single    1.502  0.020  1.502
 3SD  C20  N16   single    1.454  0.020  1.454
 3SD  C20  H20   single    0.970  0.020  1.090
 3SD  C20  H20A  single    0.970  0.020  1.090
 3SD  C22  C21   aromatic  1.391  0.020  1.391
 3SD  C21  C26   aromatic  1.392  0.020  1.392
 3SD  C22  C23   aromatic  1.388  0.020  1.388
 3SD  C22  H22   single    0.930  0.020  1.080
 3SD  C23  C24   aromatic  1.393  0.020  1.393
 3SD  C24  C27   single    1.501  0.020  1.501
 3SD  C24  C25   aromatic  1.394  0.020  1.394
 3SD  C26  C25   aromatic  1.387  0.020  1.387
 3SD  C26  H26   single    0.930  0.020  1.080
 3SD  C28  C29   aromatic  1.388  0.020  1.388
 3SD  C28  C18   aromatic  1.394  0.020  1.394
 3SD  C28  H28   single    0.930  0.020  1.080
 3SD  N2   O1    aromatic  1.350  0.020  1.350
 3SD  C3   N2    aromatic  1.302  0.020  1.302
 3SD  C41  C3    single    1.487  0.020  1.487
 3SD  N7   C41   single    1.340  0.020  1.340
 3SD  O42  C41   double    1.220  0.020  1.220
 3SD  N7   HN7   single    0.860  0.020  1.020
 3SD  C9   C33   single    1.519  0.020  1.519
 3SD  C9   H9    single    0.970  0.020  1.090
 3SD  C9   H9A   single    0.970  0.020  1.090
 3SD  N34  C33   single    1.339  0.020  1.339
 3SD  C33  O35   double    1.223  0.020  1.223
 3SD  N34  C36   single    1.448  0.020  1.448
 3SD  N34  HN34  single    0.860  0.020  1.020
 3SD  C37  C36   single    1.533  0.020  1.533
 3SD  C36  H36   single    0.970  0.020  1.090
 3SD  C36  H36A  single    0.970  0.020  1.090
 3SD  C40  C37   single    1.531  0.020  1.531
 3SD  C39  C37   single    1.529  0.020  1.529
 3SD  C37  C38   single    1.529  0.020  1.529
 3SD  C40  H40   single    0.970  0.020  1.090
 3SD  C40  H40A  single    0.970  0.020  1.090
 3SD  C40  H40B  single    0.970  0.020  1.090
 3SD  C38  H38   single    0.970  0.020  1.090
 3SD  C38  H38A  single    0.970  0.020  1.090
 3SD  C38  H38B  single    0.970  0.020  1.090
 3SD  C39  H39   single    0.970  0.020  1.090
 3SD  C39  H39A  single    0.970  0.020  1.090
 3SD  C39  H39B  single    0.970  0.020  1.090
 3SD  C12  N13   single    1.442  0.020  1.442
 3SD  N13  HN13  single    0.860  0.020  1.020
 3SD  C14  C12   single    1.535  0.020  1.535
 3SD  C12  H12   single    0.970  0.020  1.090
 3SD  C14  H14   single    0.970  0.020  1.090
 3SD  C14  H14A  single    0.970  0.020  1.090
 3SD  C18  C32   aromatic  1.393  0.020  1.393
 3SD  C29  C30   aromatic  1.389  0.020  1.389
 3SD  C29  H29   single    0.930  0.020  1.080
 3SD  C30  C31   aromatic  1.389  0.020  1.389
 3SD  C30  H30   single    0.930  0.020  1.080
 3SD  C32  C31   aromatic  1.389  0.020  1.389
 3SD  C31  H31   single    0.930  0.020  1.080
 3SD  C32  H32   single    0.930  0.020  1.080
 3SD  N16  HN16  single    0.860  0.020  1.020
 3SD  C23  H23   single    0.930  0.020  1.080
 3SD  C27  H27   single    0.970  0.020  1.090
 3SD  C27  H27A  single    0.970  0.020  1.090
 3SD  C27  H27B  single    0.970  0.020  1.090
 3SD  C25  H25   single    0.930  0.020  1.080

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
 3SD  H4    C4   C3    128.49  3.000
 3SD  H4    C4   C5    128.09  3.000
 3SD  C3    C4   C5    103.42  3.000
 3SD  O1    C5   C6    117.83  3.000
 3SD  C6    C5   C4    133.34  3.000
 3SD  O1    C5   C4    108.83  3.000
 3SD  H6B   C6   H6A   108.36  3.000
 3SD  H6B   C6   H6    108.37  3.000
 3SD  H6A   C6   H6    107.86  3.000
 3SD  H6B   C6   C5    109.67  3.000
 3SD  H6A   C6   C5    111.26  3.000
 3SD  H6    C6   C5    111.22  3.000
 3SD  N2    O1   C5    110.18  3.000
 3SD  C3    N2   O1    106.05  3.000
 3SD  C41   C3   N2    121.80  3.000
 3SD  C41   C3   C4    126.68  3.000
 3SD  N2    C3   C4    111.52  3.000
 3SD  N7    C41  O42   123.82  3.000
 3SD  O42   C41  C3    120.40  3.000
 3SD  N7    C41  C3    115.78  3.000
 3SD  H8    C8   C9    108.73  3.000
 3SD  H8    C8   N7    109.15  3.000
 3SD  C9    C8   N7    109.55  3.000
 3SD  H8    C8   C10   109.94  3.000
 3SD  N7    C8   C10   110.44  3.000
 3SD  C9    C8   C10   109.00  3.000
 3SD  N13   C10  O11   124.70  3.000
 3SD  O11   C10  C8    121.13  3.000
 3SD  N13   C10  C8    114.11  3.000
 3SD  HN7   N7   C8    119.46  3.000
 3SD  HN7   N7   C41   118.80  3.000
 3SD  C8    N7   C41   121.07  3.000
 3SD  H9A   C9   H9    106.80  3.000
 3SD  H9A   C9   C33   107.70  3.000
 3SD  H9    C9   C33   112.13  3.000
 3SD  H9A   C9   C8    108.82  3.000
 3SD  H9    C9   C8    110.07  3.000
 3SD  C33   C9   C8    111.14  3.000
 3SD  N34   C33  O35   123.73  3.000
 3SD  O35   C33  C9    121.23  3.000
 3SD  N34   C33  C9    115.04  3.000
 3SD  HN34  N34  C36   118.15  3.000
 3SD  HN34  N34  C33   117.95  3.000
 3SD  C36   N34  C33   123.83  3.000
 3SD  H36A  C36  H36   106.91  3.000
 3SD  H36A  C36  C37   109.35  3.000
 3SD  H36   C36  C37   109.29  3.000
 3SD  H36A  C36  N34   109.94  3.000
 3SD  H36   C36  N34   108.27  3.000
 3SD  C37   C36  N34   112.90  3.000
 3SD  C39   C37  C38   109.38  3.000
 3SD  C38   C37  C40   110.01  3.000
 3SD  C39   C37  C40   108.71  3.000
 3SD  C38   C37  C36   110.60  3.000
 3SD  C39   C37  C36   107.12  3.000
 3SD  C40   C37  C36   110.95  3.000
 3SD  H40B  C40  H40A  107.71  3.000
 3SD  H40B  C40  H40   107.65  3.000
 3SD  H40A  C40  H40   106.58  3.000
 3SD  H40B  C40  C37   111.34  3.000
 3SD  H40A  C40  C37   110.34  3.000
 3SD  H40   C40  C37   112.96  3.000
 3SD  H38B  C38  H38A  107.29  3.000
 3SD  H38B  C38  H38   107.67  3.000
 3SD  H38A  C38  H38   107.68  3.000
 3SD  H38B  C38  C37   112.21  3.000
 3SD  H38A  C38  C37   110.44  3.000
 3SD  H38   C38  C37   111.34  3.000
 3SD  H39B  C39  H39A  107.70  3.000
 3SD  H39B  C39  H39   107.86  3.000
 3SD  H39A  C39  H39   107.74  3.000
 3SD  H39B  C39  C37   111.47  3.000
 3SD  H39A  C39  C37   110.44  3.000
 3SD  H39   C39  C37   111.46  3.000
 3SD  HN13  N13  C12   116.68  3.000
 3SD  HN13  N13  C10   119.06  3.000
 3SD  C12   N13  C10   124.25  3.000
 3SD  H12   C12  C14   109.11  3.000
 3SD  H12   C12  C15   110.28  3.000
 3SD  C14   C12  C15   108.89  3.000
 3SD  H12   C12  N13   107.92  3.000
 3SD  C14   C12  N13   112.17  3.000
 3SD  C15   C12  N13   108.47  3.000
 3SD  N16   C15  O19   123.41  3.000
 3SD  O19   C15  C12   121.27  3.000
 3SD  N16   C15  C12   115.26  3.000
 3SD  H14A  C14  H14   106.76  3.000
 3SD  H14A  C14  C17   109.78  3.000
 3SD  H14   C14  C17   109.40  3.000
 3SD  H14A  C14  C12   109.15  3.000
 3SD  H14   C14  C12   108.46  3.000
 3SD  C17   C14  C12   113.08  3.000
 3SD  H17A  C17  H17   107.00  3.000
 3SD  H17A  C17  C18   109.44  3.000
 3SD  H17   C17  C18   110.14  3.000
 3SD  H17A  C17  C14   109.74  3.000
 3SD  H17   C17  C14   109.33  3.000
 3SD  C18   C17  C14   111.10  3.000
 3SD  C32   C18  C28   118.44  3.000
 3SD  C32   C18  C17   120.68  3.000
 3SD  C28   C18  C17   120.85  3.000
 3SD  H28   C28  C29   119.62  3.000
 3SD  H28   C28  C18   119.49  3.000
 3SD  C29   C28  C18   120.89  3.000
 3SD  H32   C32  C31   119.66  3.000
 3SD  H32   C32  C18   119.42  3.000
 3SD  C31   C32  C18   120.91  3.000
 3SD  H29   C29  C30   120.04  3.000
 3SD  H29   C29  C28   119.83  3.000
 3SD  C30   C29  C28   120.13  3.000
 3SD  H31   C31  C30   120.05  3.000
 3SD  H31   C31  C32   119.84  3.000
 3SD  C30   C31  C32   120.11  3.000
 3SD  H30   C30  C31   120.24  3.000
 3SD  H30   C30  C29   120.24  3.000
 3SD  C31   C30  C29   119.52  3.000
 3SD  H20A  C20  H20   107.09  3.000
 3SD  H20A  C20  N16   109.36  3.000
 3SD  H20   C20  N16   109.82  3.000
 3SD  H20A  C20  C21   110.31  3.000
 3SD  H20   C20  C21   110.23  3.000
 3SD  N16   C20  C21   109.98  3.000
 3SD  C26   C21  C22   118.40  3.000
 3SD  C26   C21  C20   120.75  3.000
 3SD  C22   C21  C20   120.83  3.000
 3SD  H22   C22  C23   119.45  3.000
 3SD  H22   C22  C21   119.79  3.000
 3SD  C23   C22  C21   120.77  3.000
 3SD  C25   C24  C27   121.00  3.000
 3SD  C25   C24  C23   117.96  3.000
 3SD  C27   C24  C23   121.03  3.000
 3SD  H26   C26  C25   119.49  3.000
 3SD  H26   C26  C21   119.76  3.000
 3SD  C25   C26  C21   120.75  3.000
 3SD  HN16  N16  C20   118.10  3.000
 3SD  HN16  N16  C15   119.42  3.000
 3SD  C20   N16  C15   122.47  3.000
 3SD  H23   C23  C24   119.64  3.000
 3SD  H23   C23  C22   119.30  3.000
 3SD  C24   C23  C22   121.06  3.000
 3SD  H27B  C27  H27A  108.17  3.000
 3SD  H27B  C27  H27   107.21  3.000
 3SD  H27A  C27  H27   107.23  3.000
 3SD  H27B  C27  C24   111.57  3.000
 3SD  H27A  C27  C24   111.53  3.000
 3SD  H27   C27  C24   110.91  3.000
 3SD  H25   C25  C26   119.30  3.000
 3SD  H25   C25  C24   119.64  3.000
 3SD  C26   C25  C24   121.06  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
 3SD  CONST_01  O1    N2   C3   C4      0.00   0.0  0
 3SD  CONST_02  N2    O1   C5   C4      0.00   0.0  0
 3SD  CONST_03  N2    C3   C4   C5      0.00   0.0  0
 3SD  CONST_04  C3    N2   O1   C5      0.00   0.0  0
 3SD  CONST_05  C3    C4   C5   O1      0.00   0.0  0
 3SD  CONST_06  C30   C29  C28  C18     0.00   0.0  0
 3SD  CONST_07  C30   C31  C32  C18     0.00   0.0  0
 3SD  CONST_08  C31   C30  C29  C28     0.00   0.0  0
 3SD  CONST_09  C31   C32  C18  C28     0.00   0.0  0
 3SD  CONST_10  C29   C28  C18  C32     0.00   0.0  0
 3SD  CONST_11  C29   C30  C31  C32     0.00   0.0  0
 3SD  CONST_12  C24   C23  C22  C21     0.00   0.0  0
 3SD  CONST_13  C24   C25  C26  C21     0.00   0.0  0
 3SD  CONST_14  C25   C26  C21  C22     0.00   0.0  0
 3SD  CONST_15  C25   C24  C23  C22     0.00   0.0  0
 3SD  CONST_16  C23   C22  C21  C26     0.00   0.0  0
 3SD  CONST_17  C23   C24  C25  C26     0.00   0.0  0
 3SD  CONST_18  C41   C3   C4   C5    180.00   0.0  0
 3SD  CONST_19  C3    C4   C5   C6    180.00   0.0  0
 3SD  CONST_20  N2    O1   C5   C6    180.00   0.0  0
 3SD  CONST_21  C41   C3   N2   O1    180.00   0.0  0
 3SD  CONST_22  C29   C28  C18  C17   180.00   0.0  0
 3SD  CONST_23  C31   C32  C18  C17   180.00   0.0  0
 3SD  CONST_24  C23   C22  C21  C20   180.00   0.0  0
 3SD  CONST_25  C25   C26  C21  C20   180.00   0.0  0
 3SD  CONST_26  C27   C24  C23  C22   180.00   0.0  0
 3SD  CONST_27  C27   C24  C25  C26   180.00   0.0  0
 3SD  CONST_28  H4    C4   C5   O1    180.00   0.0  0
 3SD  CONST_29  H29   C29  C28  C18   180.00   0.0  0
 3SD  CONST_30  H31   C31  C32  C18   180.00   0.0  0
 3SD  CONST_31  H30   C30  C29  C28   180.00   0.0  0
 3SD  CONST_32  H32   C32  C18  C28   180.00   0.0  0
 3SD  CONST_33  H28   C28  C18  C32   180.00   0.0  0
 3SD  CONST_34  H23   C23  C22  C21   180.00   0.0  0
 3SD  CONST_35  H25   C25  C26  C21   180.00   0.0  0
 3SD  CONST_36  H26   C26  C21  C22   180.00   0.0  0
 3SD  CONST_37  H22   C22  C23  C24   180.00   0.0  0
 3SD  CONST_38  C8    N7   C41  C3    180.00   0.0  0
 3SD  CONST_39  HN7   N7   C41  C3      0.00   0.0  0
 3SD  CONST_40  C8    N7   C41  O42     0.00   0.0  0
 3SD  CONST_41  C12   N13  C10  C8    180.00   0.0  0
 3SD  CONST_42  C36   N34  C33  C9    180.00   0.0  0
 3SD  CONST_43  C36   N34  C33  O35     0.00   0.0  0
 3SD  CONST_44  C12   N13  C10  O11     0.00   0.0  0
 3SD  CONST_45  C20   N16  C15  C12   180.00   0.0  0
 3SD  CONST_46  C20   N16  C15  O19     0.00   0.0  0
 3SD  CONST_47  HN13  N13  C10  C8      0.00   0.0  0
 3SD  CONST_48  HN34  N34  C33  C9      0.00   0.0  0
 3SD  CONST_49  HN16  N16  C15  C12     0.00   0.0  0
 3SD  Var_01    N7    C41  C3   C4    178.54  30.0  2
 3SD  Var_02    C28   C18  C17  C14    85.04  30.0  2
 3SD  Var_03    N16   C20  C21  C22   -92.45  30.0  2
 3SD  Var_04    H6    C6   C5   C4    120.67  30.0  2
 3SD  Var_05    H27   C27  C24  C23   -90.28  30.0  2
 3SD  Var_06    C18   C17  C14  C12  -179.67  30.0  3
 3SD  Var_07    C21   C20  N16  C15  -175.59  30.0  2
 3SD  Var_08    N34   C33  C9   C8    128.89  30.0  3
 3SD  Var_09    C37   C36  N34  C33  -152.70  30.0  3
 3SD  Var_10    C40   C37  C36  N34   -63.38  30.0  3
 3SD  Var_11    H40   C40  C37  C36    64.78  30.0  3
 3SD  Var_12    H39   C39  C37  C36    60.45  30.0  3
 3SD  Var_13    H38   C38  C37  C36    55.94  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
 3SD  chir_01  C8   C10  C9   N7   positiv
 3SD  chir_02  C12  N13  C15  C14  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
 3SD  plan-1  C4    0.020
 3SD  plan-1  C5    0.020
 3SD  plan-1  C6    0.020
 3SD  plan-1  O1    0.020
 3SD  plan-1  N2    0.020
 3SD  plan-1  C3    0.020
 3SD  plan-1  C41   0.020
 3SD  plan-1  H4    0.020
 3SD  plan-2  C17   0.020
 3SD  plan-2  C18   0.020
 3SD  plan-2  C28   0.020
 3SD  plan-2  C32   0.020
 3SD  plan-2  C29   0.020
 3SD  plan-2  C31   0.020
 3SD  plan-2  C30   0.020
 3SD  plan-2  H28   0.020
 3SD  plan-2  H32   0.020
 3SD  plan-2  H29   0.020
 3SD  plan-2  H31   0.020
 3SD  plan-2  H30   0.020
 3SD  plan-3  C20   0.020
 3SD  plan-3  C21   0.020
 3SD  plan-3  C22   0.020
 3SD  plan-3  C24   0.020
 3SD  plan-3  C26   0.020
 3SD  plan-3  C23   0.020
 3SD  plan-3  C27   0.020
 3SD  plan-3  C25   0.020
 3SD  plan-3  H22   0.020
 3SD  plan-3  H26   0.020
 3SD  plan-3  H23   0.020
 3SD  plan-3  H25   0.020
 3SD  plan-4  C3    0.020
 3SD  plan-4  C41   0.020
 3SD  plan-4  O42   0.020
 3SD  plan-4  C8    0.020
 3SD  plan-4  N7    0.020
 3SD  plan-4  HN7   0.020
 3SD  plan-5  C8    0.020
 3SD  plan-5  C10   0.020
 3SD  plan-5  O11   0.020
 3SD  plan-5  N13   0.020
 3SD  plan-5  C12   0.020
 3SD  plan-5  HN13  0.020
 3SD  plan-6  C9    0.020
 3SD  plan-6  C33   0.020
 3SD  plan-6  O35   0.020
 3SD  plan-6  N34   0.020
 3SD  plan-6  C36   0.020
 3SD  plan-6  HN34  0.020
 3SD  plan-7  C12   0.020
 3SD  plan-7  C15   0.020
 3SD  plan-7  O19   0.020
 3SD  plan-7  C20   0.020
 3SD  plan-7  N16   0.020
 3SD  plan-7  HN16  0.020

