# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:55:06 2022
#   Inital geometry file: a 202 line input string
#   Ligand name: benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
#
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
 SDK  SDK  'benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,7,10-triazatridec-1-yl]carbamate (non-preferred name)'  ligand  84  42  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SDK
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
 SDK  C1    C  CR16  0  -0.262  -2.7561   0.4418   11.9688
 SDK  C2    C  CR16  0  -0.242  -1.3812   0.5175   11.7770
 SDK  C3    C  CR16  0  -0.283  -0.8709   0.8648   10.5352
 SDK  C4    C  CR6   0   0.074  -1.7274   1.1373    9.4702
 SDK  C5    C  CR16  0  -0.300  -3.1009   1.0558    9.6693
 SDK  C6    C  CR16  0  -0.241  -3.6156   0.7134   10.9139
 SDK  C7    C  CH2   0  -0.238  -1.1708   1.5047    8.1282
 SDK  O8    O  O2    0  -0.478  -0.6142   0.3131    7.5607
 SDK  C9    C  C     0   0.766  -0.0191   0.4302    6.3720
 SDK  O10   O  O     0  -0.519   0.0604   1.4670    5.7449
 SDK  C11   C  CH1   0  -0.215   1.0444  -0.8797    4.6435
 SDK  C12   C  CH2   0  -0.442   1.7002  -2.2529    4.4804
 SDK  C13   C  CH1   0  -0.235   2.8435  -2.5420    5.4574
 SDK  C14   C  CH3   0  -0.652   3.4100  -3.9290    5.1690
 SDK  C15   C  CH3   0  -0.664   3.9413  -1.4862    5.3908
 SDK  C16   C  C     0   0.569  -0.0493  -0.7106    3.5856
 SDK  O17   O  O     0  -0.485  -1.2199  -0.9696    3.8090
 SDK  N18   N  NH1   0  -0.649   0.4006  -0.3004    2.3915
 SDK  C19   C  CH2   0  -0.340  -0.4515  -0.1661    1.2466
 SDK  N20   N  NH1   0  -0.659   0.5008  -0.7445    5.9664
 SDK  C21   C  C     0   0.327   0.3571  -0.0472   -0.0194
 SDK  O22   O  O     0  -0.382   1.5638  -0.0637   -0.0221
 SDK  C23   C  CR16  0  -0.262  -2.7620  -0.3197  -12.0148
 SDK  C24   C  CR16  0  -0.242  -1.3992  -0.5328  -11.8429
 SDK  C25   C  CR16  0  -0.284  -0.9064  -0.9108  -10.6028
 SDK  C26   C  CR6   0   0.074  -1.7677  -1.0781   -9.5206
 SDK  C27   C  CR16  0  -0.297  -3.1292  -0.8593   -9.7000
 SDK  C28   C  CR16  0  -0.241  -3.6269  -0.4850  -10.9420
 SDK  C29   C  CH2   0  -0.240  -1.2280  -1.4733   -8.1798
 SDK  O30   O  O2    0  -0.478  -0.6402  -0.3020   -7.6001
 SDK  C31   C  C     0   0.766  -0.0508  -0.4460   -6.4117
 SDK  O32   O  O     0  -0.519  -0.0012  -1.4898   -5.7932
 SDK  C33   C  CH1   0  -0.214   1.0512   0.8178   -4.6728
 SDK  C34   C  CH2   0  -0.442   1.7363   2.1750   -4.4958
 SDK  C35   C  CH1   0  -0.235   2.8869   2.4488   -5.4686
 SDK  C36   C  CH3   0  -0.652   3.4789   3.8229   -5.1701
 SDK  C37   C  CH3   0  -0.664   3.9648   1.3724   -5.4062
 SDK  C38   C  C     0   0.569  -0.0436   0.6626   -3.6142
 SDK  O39   O  O     0  -0.485  -1.2052   0.9661   -3.8279
 SDK  N40   N  NH1   0  -0.649   0.3966   0.2146   -2.4299
 SDK  C41   C  CH2   0  -0.341  -0.4536   0.0944   -1.2818
 SDK  N42   N  NH1   0  -0.659   0.5024   0.7100   -5.9961
 SDK  H1    H  HCR6  0   0.259  -3.1541   0.1738   12.9389
 SDK  H2    H  HCR6  0   0.258  -0.7069   0.3091   12.5976
 SDK  H3    H  HCR6  0   0.255   0.2018   0.9293   10.3952
 SDK  H5    H  HCR6  0   0.256  -3.7755   1.2637    8.8471
 SDK  H6    H  HCR6  0   0.259  -4.6870   0.6586   11.0573
 SDK  H71   H  HCH2  0   0.249  -0.3952   2.2670    8.2274
 SDK  H72   H  HCH2  0   0.250  -1.9559   1.9014    7.4813
 SDK  H11   H  HCH1  0   0.276   1.8016  -0.1061    4.4877
 SDK  H121  H  HCH2  0   0.246   2.0823  -2.3277    3.4581
 SDK  H122  H  HCH2  0   0.249   0.9317  -3.0268    4.5785
 SDK  H13   H  HCH1  0   0.225   2.4408  -2.5500    6.4760
 SDK  H141  H  HCH3  0   0.230   4.2008  -4.1855    5.8752
 SDK  H142  H  HCH3  0   0.228   2.6401  -4.6992    5.2385
 SDK  H143  H  HCH3  0   0.216   3.8360  -3.9731    4.1638
 SDK  H151  H  HCH3  0   0.217   4.3365  -1.3939    4.3759
 SDK  H152  H  HCH3  0   0.230   3.5913  -0.5016    5.7041
 SDK  H153  H  HCH3  0   0.234   4.7725  -1.7549    6.0442
 SDK  HN8   H  HNH1  0   0.405   1.3745  -0.0632    2.2809
 SDK  H191  H  HCH2  0   0.291  -1.1155  -1.0302    1.1500
 SDK  H192  H  HCH2  0   0.287  -1.1065   0.7100    1.3203
 SDK  HN2   H  HNH1  0   0.403   0.2697  -1.5805    6.4811
 SDK  H24   H  HCR6  0   0.259  -0.7207  -0.4086  -12.6769
 SDK  H25   H  HCR6  0   0.255   0.1562  -1.0830  -10.4773
 SDK  H27   H  HCR6  0   0.256  -3.8082  -0.9855   -8.8652
 SDK  H28   H  HCR6  0   0.259  -4.6893  -0.3239  -11.0705
 SDK  H291  H  HCH2  0   0.249  -0.4738  -2.2561   -8.2822
 SDK  H292  H  HCH2  0   0.250  -2.0265  -1.8519   -7.5385
 SDK  H33   H  HCH1  0   0.276   1.7928   0.0270   -4.5276
 SDK  H341  H  HCH2  0   0.249   0.9847   2.9660   -4.5878
 SDK  H342  H  HCH2  0   0.246   2.1187   2.2316   -3.4725
 SDK  H35   H  HCH1  0   0.224   2.4869   2.4707   -6.4881
 SDK  H361  H  HCH3  0   0.230   4.2750   4.0694   -5.8741
 SDK  H362  H  HCH3  0   0.228   2.7236   4.6079   -5.2347
 SDK  H363  H  HCH3  0   0.216   3.9050   3.8519   -4.1644
 SDK  H371  H  HCH3  0   0.217   4.3542   1.2648   -4.3905
 SDK  H372  H  HCH3  0   0.231   3.5988   0.3969   -5.7291
 SDK  H373  H  HCH3  0   0.234   4.8032   1.6315   -6.0542
 SDK  HN4   H  HNH1  0   0.406   1.3620  -0.0586   -2.3289
 SDK  H411  H  HCH2  0   0.287  -1.1281  -0.7668   -1.3559
 SDK  H412  H  HCH2  0   0.291  -1.0979   0.9725   -1.1807
 SDK  HN    H  HNH1  0   0.403   0.2888   1.5574   -6.4994
 SDK  H23   H  HCR6  0   0.259  -3.1478  -0.0286  -12.9831

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
 SDK  C1   C2    aromatic  1.390  0.020  1.390
 SDK  C1   C6    aromatic  1.388  0.020  1.388
 SDK  C1   H1    single    0.930  0.020  1.080
 SDK  C2   C3    aromatic  1.387  0.020  1.387
 SDK  C2   H2    single    0.930  0.020  1.080
 SDK  C3   C4    aromatic  1.394  0.020  1.394
 SDK  C3   H3    single    0.930  0.020  1.080
 SDK  C4   C5    aromatic  1.390  0.020  1.390
 SDK  C4   C7    single    1.499  0.020  1.499
 SDK  C5   C6    aromatic  1.390  0.020  1.390
 SDK  C5   H5    single    0.930  0.020  1.080
 SDK  C6   H6    single    0.930  0.020  1.080
 SDK  C7   O8    single    1.432  0.020  1.432
 SDK  C7   H71   single    0.970  0.020  1.090
 SDK  C7   H72   single    0.970  0.020  1.090
 SDK  O8   C9    single    1.334  0.020  1.334
 SDK  C9   O10   double    1.214  0.020  1.214
 SDK  C9   N20   single    1.347  0.020  1.347
 SDK  C11  C12   single    1.531  0.020  1.531
 SDK  C11  C16   single    1.531  0.020  1.531
 SDK  C11  N20   single    1.437  0.020  1.437
 SDK  C11  H11   single    0.970  0.020  1.090
 SDK  C12  C13   single    1.531  0.020  1.531
 SDK  C12  H121  single    0.970  0.020  1.090
 SDK  C12  H122  single    0.970  0.020  1.090
 SDK  C13  C14   single    1.526  0.020  1.526
 SDK  C13  C15   single    1.525  0.020  1.525
 SDK  C13  H13   single    0.970  0.020  1.090
 SDK  C14  H141  single    0.970  0.020  1.090
 SDK  C14  H142  single    0.970  0.020  1.090
 SDK  C14  H143  single    0.970  0.020  1.090
 SDK  C15  H151  single    0.970  0.020  1.090
 SDK  C15  H152  single    0.970  0.020  1.090
 SDK  C15  H153  single    0.970  0.020  1.090
 SDK  C16  O17   double    1.219  0.020  1.219
 SDK  C16  N18   single    1.340  0.020  1.340
 SDK  N18  C19   single    1.434  0.020  1.434
 SDK  N18  HN8   single    0.860  0.020  1.020
 SDK  C19  C21   single    1.507  0.020  1.507
 SDK  C19  H191  single    0.970  0.020  1.090
 SDK  C19  H192  single    0.970  0.020  1.090
 SDK  N20  HN2   single    0.860  0.020  1.020
 SDK  C21  O22   double    1.207  0.020  1.207
 SDK  C21  C41   single    1.507  0.020  1.507
 SDK  C23  C24   aromatic  1.390  0.020  1.390
 SDK  C23  C28   aromatic  1.388  0.020  1.388
 SDK  C23  H23   single    0.930  0.020  1.080
 SDK  C24  C25   aromatic  1.387  0.020  1.387
 SDK  C24  H24   single    0.930  0.020  1.080
 SDK  C25  C26   aromatic  1.393  0.020  1.393
 SDK  C25  H25   single    0.930  0.020  1.080
 SDK  C26  C27   aromatic  1.391  0.020  1.391
 SDK  C26  C29   single    1.498  0.020  1.498
 SDK  C27  C28   aromatic  1.389  0.020  1.389
 SDK  C27  H27   single    0.930  0.020  1.080
 SDK  C28  H28   single    0.930  0.020  1.080
 SDK  C29  O30   single    1.433  0.020  1.433
 SDK  C29  H291  single    0.970  0.020  1.090
 SDK  C29  H292  single    0.970  0.020  1.090
 SDK  O30  C31   single    1.334  0.020  1.334
 SDK  C31  O32   double    1.214  0.020  1.214
 SDK  C31  N42   single    1.347  0.020  1.347
 SDK  C33  C34   single    1.531  0.020  1.531
 SDK  C33  C38   single    1.531  0.020  1.531
 SDK  C33  N42   single    1.437  0.020  1.437
 SDK  C33  H33   single    0.970  0.020  1.090
 SDK  C34  C35   single    1.531  0.020  1.531
 SDK  C34  H341  single    0.970  0.020  1.090
 SDK  C34  H342  single    0.970  0.020  1.090
 SDK  C35  C36   single    1.526  0.020  1.526
 SDK  C35  C37   single    1.525  0.020  1.525
 SDK  C35  H35   single    0.970  0.020  1.090
 SDK  C36  H361  single    0.970  0.020  1.090
 SDK  C36  H362  single    0.970  0.020  1.090
 SDK  C36  H363  single    0.970  0.020  1.090
 SDK  C37  H371  single    0.970  0.020  1.090
 SDK  C37  H372  single    0.970  0.020  1.090
 SDK  C37  H373  single    0.970  0.020  1.090
 SDK  C38  O39   double    1.219  0.020  1.219
 SDK  C38  N40   single    1.341  0.020  1.341
 SDK  N40  C41   single    1.434  0.020  1.434
 SDK  N40  HN4   single    0.860  0.020  1.020
 SDK  C41  H411  single    0.970  0.020  1.090
 SDK  C41  H412  single    0.970  0.020  1.090
 SDK  N42  HN    single    0.860  0.020  1.020

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
 SDK  H1    C1   C6    120.14  3.000
 SDK  H1    C1   C2    120.06  3.000
 SDK  C6    C1   C2    119.80  3.000
 SDK  H2    C2   C3    119.86  3.000
 SDK  H2    C2   C1    120.07  3.000
 SDK  C3    C2   C1    120.07  3.000
 SDK  H3    C3   C4    119.86  3.000
 SDK  H3    C3   C2    119.66  3.000
 SDK  C4    C3   C2    120.48  3.000
 SDK  C7    C4   C5    120.63  3.000
 SDK  C7    C4   C3    120.27  3.000
 SDK  C5    C4   C3    119.09  3.000
 SDK  H5    C5   C6    119.75  3.000
 SDK  H5    C5   C4    119.68  3.000
 SDK  C6    C5   C4    120.57  3.000
 SDK  H6    C6   C5    119.85  3.000
 SDK  H6    C6   C1    120.17  3.000
 SDK  C5    C6   C1    119.98  3.000
 SDK  H72   C7   H71   108.11  3.000
 SDK  H72   C7   O8    110.30  3.000
 SDK  H71   C7   O8    109.92  3.000
 SDK  H72   C7   C4    110.65  3.000
 SDK  H71   C7   C4    110.70  3.000
 SDK  O8    C7   C4    107.17  3.000
 SDK  C9    O8   C7    116.94  3.000
 SDK  N20   C9   O10   124.31  3.000
 SDK  N20   C9   O8    111.33  3.000
 SDK  O10   C9   O8    124.35  3.000
 SDK  H11   C11  N20   109.06  3.000
 SDK  H11   C11  C16   108.55  3.000
 SDK  N20   C11  C16   110.83  3.000
 SDK  H11   C11  C12   108.83  3.000
 SDK  N20   C11  C12   110.17  3.000
 SDK  C16   C11  C12   109.37  3.000
 SDK  H122  C12  H121  106.29  3.000
 SDK  H122  C12  C13   109.48  3.000
 SDK  H121  C12  C13   108.82  3.000
 SDK  H122  C12  C11   108.89  3.000
 SDK  H121  C12  C11   108.10  3.000
 SDK  C13   C12  C11   114.92  3.000
 SDK  H13   C13  C15   108.09  3.000
 SDK  H13   C13  C14   107.80  3.000
 SDK  C15   C13  C14   110.73  3.000
 SDK  H13   C13  C12   108.68  3.000
 SDK  C15   C13  C12   112.27  3.000
 SDK  C14   C13  C12   109.16  3.000
 SDK  H143  C14  H142  107.77  3.000
 SDK  H143  C14  H141  107.66  3.000
 SDK  H142  C14  H141  107.71  3.000
 SDK  H143  C14  C13   110.82  3.000
 SDK  H142  C14  C13   111.57  3.000
 SDK  H141  C14  C13   111.14  3.000
 SDK  H153  C15  H152  107.14  3.000
 SDK  H153  C15  H151  107.54  3.000
 SDK  H152  C15  H151  107.85  3.000
 SDK  H153  C15  C13   110.60  3.000
 SDK  H152  C15  C13   112.42  3.000
 SDK  H151  C15  C13   111.06  3.000
 SDK  N18   C16  O17   123.39  3.000
 SDK  N18   C16  C11   114.18  3.000
 SDK  O17   C16  C11   122.39  3.000
 SDK  HN8   N18  C19   117.67  3.000
 SDK  HN8   N18  C16   119.60  3.000
 SDK  C19   N18  C16   122.73  3.000
 SDK  H192  C19  H191  105.93  3.000
 SDK  H192  C19  C21   108.30  3.000
 SDK  H191  C19  C21   108.29  3.000
 SDK  H192  C19  N18   112.10  3.000
 SDK  H191  C19  N18   110.93  3.000
 SDK  C21   C19  N18   111.07  3.000
 SDK  HN2   N20  C11   118.60  3.000
 SDK  HN2   N20  C9    118.73  3.000
 SDK  C11   N20  C9    120.36  3.000
 SDK  C41   C21  O22   122.50  3.000
 SDK  C41   C21  C19   115.00  3.000
 SDK  O22   C21  C19   122.50  3.000
 SDK  H23   C23  C28   120.10  3.000
 SDK  H23   C23  C24   120.09  3.000
 SDK  C28   C23  C24   119.81  3.000
 SDK  H24   C24  C25   119.84  3.000
 SDK  H24   C24  C23   120.12  3.000
 SDK  C25   C24  C23   120.04  3.000
 SDK  H25   C25  C26   119.81  3.000
 SDK  H25   C25  C24   119.68  3.000
 SDK  C26   C25  C24   120.50  3.000
 SDK  C29   C26  C27   120.64  3.000
 SDK  C29   C26  C25   120.27  3.000
 SDK  C27   C26  C25   119.09  3.000
 SDK  H27   C27  C28   119.72  3.000
 SDK  H27   C27  C26   119.72  3.000
 SDK  C28   C27  C26   120.56  3.000
 SDK  H28   C28  C27   119.86  3.000
 SDK  H28   C28  C23   120.15  3.000
 SDK  C27   C28  C23   119.99  3.000
 SDK  H292  C29  H291  108.16  3.000
 SDK  H292  C29  O30   110.24  3.000
 SDK  H291  C29  O30   109.92  3.000
 SDK  H292  C29  C26   110.70  3.000
 SDK  H291  C29  C26   110.73  3.000
 SDK  O30   C29  C26   107.11  3.000
 SDK  C31   O30  C29   116.95  3.000
 SDK  N42   C31  O32   124.31  3.000
 SDK  N42   C31  O30   111.31  3.000
 SDK  O32   C31  O30   124.37  3.000
 SDK  H33   C33  N42   109.09  3.000
 SDK  H33   C33  C38   108.65  3.000
 SDK  N42   C33  C38   110.87  3.000
 SDK  H33   C33  C34   108.80  3.000
 SDK  N42   C33  C34   110.12  3.000
 SDK  C38   C33  C34   109.27  3.000
 SDK  H342  C34  H341  106.33  3.000
 SDK  H342  C34  C35   108.80  3.000
 SDK  H341  C34  C35   109.46  3.000
 SDK  H342  C34  C33   108.09  3.000
 SDK  H341  C34  C33   108.88  3.000
 SDK  C35   C34  C33   114.92  3.000
 SDK  H35   C35  C37   108.08  3.000
 SDK  H35   C35  C36   107.80  3.000
 SDK  C37   C35  C36   110.70  3.000
 SDK  H35   C35  C34   108.69  3.000
 SDK  C37   C35  C34   112.27  3.000
 SDK  C36   C35  C34   109.17  3.000
 SDK  H363  C36  H362  107.77  3.000
 SDK  H363  C36  H361  107.66  3.000
 SDK  H362  C36  H361  107.71  3.000
 SDK  H363  C36  C35   110.82  3.000
 SDK  H362  C36  C35   111.58  3.000
 SDK  H361  C36  C35   111.13  3.000
 SDK  H373  C37  H372  107.12  3.000
 SDK  H373  C37  H371  107.55  3.000
 SDK  H372  C37  H371  107.86  3.000
 SDK  H373  C37  C35   110.57  3.000
 SDK  H372  C37  C35   112.46  3.000
 SDK  H371  C37  C35   111.06  3.000
 SDK  N40   C38  O39   123.42  3.000
 SDK  N40   C38  C33   114.20  3.000
 SDK  O39   C38  C33   122.33  3.000
 SDK  HN4   N40  C41   117.69  3.000
 SDK  HN4   N40  C38   119.57  3.000
 SDK  C41   N40  C38   122.74  3.000
 SDK  H412  C41  H411  105.92  3.000
 SDK  H412  C41  N40   110.85  3.000
 SDK  H411  C41  N40   112.12  3.000
 SDK  H412  C41  C21   108.35  3.000
 SDK  H411  C41  C21   108.29  3.000
 SDK  N40   C41  C21   111.09  3.000
 SDK  HN    N42  C33   118.53  3.000
 SDK  HN    N42  C31   118.69  3.000
 SDK  C33   N42  C31   120.35  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
 SDK  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 SDK  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 SDK  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 SDK  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 SDK  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 SDK  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 SDK  CONST_07  C26   C25  C24  C23     0.00   0.0  0
 SDK  CONST_08  C26   C27  C28  C23     0.00   0.0  0
 SDK  CONST_09  C27   C28  C23  C24     0.00   0.0  0
 SDK  CONST_10  C27   C26  C25  C24     0.00   0.0  0
 SDK  CONST_11  C28   C23  C24  C25     0.00   0.0  0
 SDK  CONST_12  C28   C27  C26  C25     0.00   0.0  0
 SDK  CONST_13  C7    C4   C3   C2    180.00   0.0  0
 SDK  CONST_14  C7    C4   C5   C6    180.00   0.0  0
 SDK  CONST_15  C29   C26  C25  C24   180.00   0.0  0
 SDK  CONST_16  C29   C26  C27  C28   180.00   0.0  0
 SDK  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 SDK  CONST_18  H5    C5   C6   C1    180.00   0.0  0
 SDK  CONST_19  H6    C6   C1   C2    180.00   0.0  0
 SDK  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 SDK  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 SDK  CONST_22  H25   C25  C24  C23   180.00   0.0  0
 SDK  CONST_23  H27   C27  C28  C23   180.00   0.0  0
 SDK  CONST_24  H28   C28  C23  C24   180.00   0.0  0
 SDK  CONST_25  H23   C23  C24  C25   180.00   0.0  0
 SDK  CONST_26  H24   C24  C25  C26   180.00   0.0  0
 SDK  CONST_27  C19   N18  C16  C11   180.00   0.0  0
 SDK  CONST_28  C19   N18  C16  O17     0.00   0.0  0
 SDK  CONST_29  C41   N40  C38  C33   180.00   0.0  0
 SDK  CONST_30  C41   N40  C38  O39     0.00   0.0  0
 SDK  CONST_31  HN8   N18  C16  C11     0.00   0.0  0
 SDK  CONST_32  HN4   N40  C38  C33     0.00   0.0  0
 SDK  Var_01    O8    C7   C4   C3     72.55  30.0  2
 SDK  Var_02    O30   C29  C26  C25    76.99  30.0  2
 SDK  Var_03    O10   C9   O8   C7     -1.07  30.0  3
 SDK  Var_04    C11   N20  C9   O8    172.49  30.0  2
 SDK  Var_05    C14   C13  C12  C11  -179.30  30.0  3
 SDK  Var_06    C21   C19  N18  C16  -165.03  30.0  3
 SDK  Var_07    O22   C21  C19  N18    -0.20  30.0  3
 SDK  Var_08    N40   C41  C21  C19   179.40  30.0  3
 SDK  Var_09    C38   N40  C41  C21  -163.77  30.0  1
 SDK  Var_10    O32   C31  O30  C29    -1.13  30.0  3
 SDK  Var_11    C33   N42  C31  O30   172.68  30.0  2
 SDK  Var_12    C36   C35  C34  C33  -179.53  30.0  3
 SDK  Var_13    H141  C14  C13  C12  -177.62  30.0  3
 SDK  Var_14    H151  C15  C13  C12   -56.67  30.0  3
 SDK  Var_15    H361  C36  C35  C34  -177.54  30.0  3
 SDK  Var_16    H371  C37  C35  C34   -56.52  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
 SDK  chir_01  C11  C12  C16  N20  negativ
 SDK  chir_02  C33  C34  C38  N42  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
 SDK  plan-1  C1   0.020
 SDK  plan-1  C2   0.020
 SDK  plan-1  C3   0.020
 SDK  plan-1  C4   0.020
 SDK  plan-1  C5   0.020
 SDK  plan-1  C6   0.020
 SDK  plan-1  C7   0.020
 SDK  plan-1  H1   0.020
 SDK  plan-1  H2   0.020
 SDK  plan-1  H3   0.020
 SDK  plan-1  H5   0.020
 SDK  plan-1  H6   0.020
 SDK  plan-2  O30  0.020
 SDK  plan-2  C31  0.020
 SDK  plan-2  O32  0.020
 SDK  plan-2  N42  0.020
 SDK  plan-3  C23  0.020
 SDK  plan-3  C24  0.020
 SDK  plan-3  C25  0.020
 SDK  plan-3  C26  0.020
 SDK  plan-3  C27  0.020
 SDK  plan-3  C28  0.020
 SDK  plan-3  C29  0.020
 SDK  plan-3  H24  0.020
 SDK  plan-3  H25  0.020
 SDK  plan-3  H27  0.020
 SDK  plan-3  H28  0.020
 SDK  plan-3  H23  0.020
 SDK  plan-4  C11  0.020
 SDK  plan-4  C16  0.020
 SDK  plan-4  O17  0.020
 SDK  plan-4  N18  0.020
 SDK  plan-4  C19  0.020
 SDK  plan-4  HN8  0.020
 SDK  plan-5  C33  0.020
 SDK  plan-5  C38  0.020
 SDK  plan-5  O39  0.020
 SDK  plan-5  N40  0.020
 SDK  plan-5  C41  0.020
 SDK  plan-5  HN4  0.020
 SDK  plan-6  C19  0.020
 SDK  plan-6  C21  0.020
 SDK  plan-6  O22  0.020
 SDK  plan-6  C41  0.020
 SDK  plan-7  O8   0.020
 SDK  plan-7  C9   0.020
 SDK  plan-7  O10  0.020
 SDK  plan-7  N20  0.020

