# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 27 12:29:33 2020
#   Inital geometry file: a 250 line input string
#   Ligand name: tert-butyl [(1S)-1-{[(1R,2S,5S)-2-({(1S)-1-(cyclopropylmethyl)-3-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-2,3-dioxopropyl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl}-2,2-dimethylpropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)[C@H](CC1CC1)NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3(C)C)c4ccccc4
#
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
 3BC  3BC  'tert-butyl [(1S)-1-{[(1R,2S,5S)-2-({(1S)-1-(cyclopropylmethyl)-3-[(2-{[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino}-2-oxoethyl)amino]-2,3-dioxopropyl}carbamoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl}-2,2-dimethylpropyl]carbamate'  ligand  108  52  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_3BC
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
 3BC  C1    C  C     0   0.762    7.6555  -1.4773   0.2930
 3BC  O2    O  O     0  -0.515    7.6615  -2.2995  -0.6008
 3BC  O3    O  O2    0  -0.504    8.7294  -0.8756   0.8034
 3BC  C4    C  CT    0   0.188   10.0829  -1.2048   0.3925
 3BC  C5    C  CH3   0  -0.669   10.3114  -0.8661  -1.0756
 3BC  C6    C  CH3   0  -0.659   10.9362  -0.2944   1.2676
 3BC  C7    C  CH3   0  -0.672   10.4079  -2.6618   0.7002
 3BC  N8    N  NH1   0  -0.658    6.5438  -1.0386   0.9233
 3BC  C9    C  CH1   0  -0.172    5.2159  -1.4782   0.5735
 3BC  C10   C  CT    0  -0.088    4.5683  -2.3641   1.6757
 3BC  C11   C  CH3   0  -0.674    3.1976  -2.8434   1.1977
 3BC  C12   C  CH3   0  -0.642    5.4678  -3.5846   1.8875
 3BC  C13   C  CH3   0  -0.649    4.4090  -1.6265   3.0055
 3BC  C14   C  C     0   0.589    4.3996  -0.2301   0.2449
 3BC  O15   O  O     0  -0.493    4.4228   0.7364   0.9975
 3BC  N16   N  NT    0  -0.480    3.6913  -0.2008  -0.8966
 3BC  C17   C  CH2   0  -0.288    3.5476  -1.2647  -1.8897
 3BC  C18   C  CH1   0  -0.203    2.9108   0.9828  -1.1970
 3BC  C19   C  CH1   0  -0.271    2.3954   0.7585  -2.6037
 3BC  C20   C  CH1   0  -0.263    2.8000  -0.6226  -3.0299
 3BC  C21   C  CT    0   0.000    3.3931   0.5757  -3.7137
 3BC  C22   C  CH3   0  -0.660    2.8630   0.8598  -5.1008
 3BC  C23   C  CH3   0  -0.683    4.8477   0.9483  -3.5531
 3BC  C24   C  C     0   0.584    1.7319   1.1149  -0.2412
 3BC  O25   O  O     0  -0.474    1.1949   0.1497   0.2750
 3BC  N26   N  NH1   0  -0.642    1.2933   2.3703  -0.0620
 3BC  C27   C  CH1   0  -0.157    0.0984   2.6364   0.6912
 3BC  C28   C  CH2   0  -0.491   -0.0835   4.1466   0.8889
 3BC  C29   C  CH1   0  -0.234    0.9672   4.7287   1.7986
 3BC  C30   C  CH2   0  -0.494    0.6274   5.9128   2.6492
 3BC  C31   C  CH2   0  -0.485    0.8194   4.5649   3.2796
 3BC  C33   C  C     0   0.290   -1.1132   2.0613  -0.0158
 3BC  O34   O  O     0  -0.464   -2.3020   2.0060   2.0720
 3BC  N35   N  NH1   0  -0.637   -3.3667   1.2551   0.2211
 3BC  C36   C  CH2   0  -0.382   -4.5905   0.9005   0.8822
 3BC  C37   C  C     0   0.535   -5.4870   0.1439  -0.0797
 3BC  O38   O  O     0  -0.483   -5.2309   0.0502  -1.2692
 3BC  C39   C  C     0   0.499   -2.3316   1.7724   0.8740
 3BC  N40   N  NH1   0  -0.628   -6.5667  -0.4097   0.4878
 3BC  C41   C  CH1   0  -0.264   -7.5969  -1.0292  -0.3087
 3BC  C42   C  CR6   0   0.108   -8.5466  -1.7815   0.5965
 3BC  C43   C  CR16  0  -0.283   -9.4777  -1.0926   1.3697
 3BC  C44   C  CR16  0  -0.304   -8.4751  -3.1668   0.6938
 3BC  C45   C  CR16  0  -0.238  -10.3255  -1.7818   2.2257
 3BC  C46   C  CR16  0  -0.241   -9.3229  -3.8569   1.5489
 3BC  C47   C  CR16  0  -0.260  -10.2502  -3.1653   2.3170
 3BC  C48   C  C     0   0.572   -8.3493   0.0420  -1.1194
 3BC  O49   O  O     0  -0.494   -8.2554   1.2191  -0.8064
 3BC  N50   N  NT    0  -0.447   -9.1119  -0.3767  -2.1454
 3BC  C51   C  CH3   0  -0.521   -9.9338   0.6050  -2.8297
 3BC  C52   C  CH3   0  -0.530   -9.3920  -1.7683  -2.4390
 3BC  H51   H  HCH3  0   0.234   10.0370   0.1694  -1.2833
 3BC  H52   H  HCH3  0   0.233   11.3718  -0.9779  -1.3064
 3BC  H53   H  HCH3  0   0.246    9.7543  -1.5155  -1.7463
 3BC  H61   H  HCH3  0   0.238   10.7736  -0.4950   2.3277
 3BC  H62   H  HCH3  0   0.231   11.9921  -0.4601   1.0546
 3BC  H63   H  HCH3  0   0.237   10.7187   0.7579   1.0785
 3BC  H71   H  HCH3  0   0.247    9.8529  -3.3569   0.0747
 3BC  H72   H  HCH3  0   0.234   11.4709  -2.8329   0.5269
 3BC  H73   H  HCH3  0   0.234   10.2030  -2.8936   1.7468
 3BC  HN8   H  HNH1  0   0.395    6.6387  -0.3216   1.6252
 3BC  H9    H  HCH1  0   0.274    5.3178  -2.1082  -0.3093
 3BC  H111  H  HCH3  0   0.226    3.2747  -3.4262   0.2765
 3BC  H112  H  HCH3  0   0.237    2.7463  -3.4913   1.9513
 3BC  H113  H  HCH3  0   0.248    2.5040  -2.0194   1.0206
 3BC  H121  H  HCH3  0   0.230    6.4398  -3.3096   2.2983
 3BC  H122  H  HCH3  0   0.231    4.9979  -4.2731   2.5923
 3BC  H123  H  HCH3  0   0.226    5.6343  -4.1255   0.9540
 3BC  H131  H  HCH3  0   0.235    3.6947  -0.8069   2.9429
 3BC  H132  H  HCH3  0   0.227    4.0445  -2.3237   3.7625
 3BC  H133  H  HCH3  0   0.221    5.3562  -1.2237   3.3685
 3BC  H171  H  HCH2  0   0.266    2.9668  -2.0999  -1.4947
 3BC  H172  H  HCH2  0   0.255    4.5228  -1.6507  -2.1954
 3BC  H18   H  HCH1  0   0.284    3.5381   1.8781  -1.1333
 3BC  H19   H  HCH1  0   0.275    1.4192   1.1632  -2.8468
 3BC  H20   H  HCH1  0   0.268    2.1217  -1.2579  -3.5867
 3BC  H221  H  HCH3  0   0.230    1.8074   0.5998  -5.1930
 3BC  H222  H  HCH3  0   0.231    2.9657   1.9188  -5.3463
 3BC  H223  H  HCH3  0   0.231    3.4120   0.2886  -5.8519
 3BC  H231  H  HCH3  0   0.236    5.4568   0.4001  -4.2742
 3BC  H232  H  HCH3  0   0.236    4.9887   2.0132  -3.7466
 3BC  H233  H  HCH3  0   0.234    5.2535   0.7408  -2.5645
 3BC  HN26  H  HNH1  0   0.409    1.7356   3.1271  -0.5597
 3BC  H27   H  HCH1  0   0.290    0.1786   2.1747   1.6778
 3BC  H281  H  HCH2  0   0.259   -0.0688   4.6444  -0.0857
 3BC  H282  H  HCH2  0   0.267   -1.0716   4.3340   1.3134
 3BC  H29   H  HCH1  0   0.261    1.9821   4.6992   1.4155
 3BC  H301  H  HCH2  0   0.252    1.3882   6.6665   2.8062
 3BC  H302  H  HCH2  0   0.245   -0.3807   6.3050   2.5912
 3BC  H311  H  HCH2  0   0.245   -0.0616   4.0478   3.6422
 3BC  H312  H  HCH2  0   0.252    1.7097   4.3950   3.8712
 3BC  HN35  H  HNH1  0   0.410   -3.3075   1.1017  -0.7765
 3BC  H361  H  HCH2  0   0.292   -5.1253   1.7911   1.2292
 3BC  H362  H  HCH2  0   0.288   -4.3900   0.2898   1.7658
 3BC  HN40  H  HNH1  0   0.415   -6.7640  -0.2218   1.4590
 3BC  H41   H  HCH1  0   0.297   -7.1140  -1.7366  -0.9861
 3BC  H43   H  HCR6  0   0.260   -9.5479  -0.0129   1.3086
 3BC  H44   H  HCR6  0   0.261   -7.7549  -3.7116   0.0951
 3BC  H45   H  HCR6  0   0.261  -11.0469  -1.2351   2.8186
 3BC  H46   H  HCR6  0   0.261   -9.2582  -4.9351   1.6149
 3BC  H47   H  HCR6  0   0.261  -10.9126  -3.7034   2.9823
 3BC  H511  H  HCH3  0   0.243  -10.2246   0.2079  -3.7993
 3BC  H512  H  HCH3  0   0.241  -10.8429   0.8360  -2.2696
 3BC  H513  H  HCH3  0   0.253   -9.3846   1.5288  -2.9908
 3BC  H521  H  HCH3  0   0.258   -8.5407  -2.4100  -2.2324
 3BC  H522  H  HCH3  0   0.246  -10.2515  -2.1413  -1.8782
 3BC  H523  H  HCH3  0   0.260   -9.6098  -1.8684  -3.5006
 3BC  O32   O  O     0  -0.346   -1.1532   1.8525  -1.1999

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
 3BC  C1   O2    double    1.214  0.020  1.214
 3BC  C1   O3    single    1.333  0.020  1.333
 3BC  C1   N8    single    1.351  0.020  1.351
 3BC  O3   C4    single    1.452  0.020  1.452
 3BC  C4   C5    single    1.524  0.020  1.524
 3BC  C4   C6    single    1.524  0.020  1.524
 3BC  C4   C7    single    1.524  0.020  1.524
 3BC  C5   H51   single    0.970  0.020  1.090
 3BC  C5   H52   single    0.970  0.020  1.090
 3BC  C5   H53   single    0.970  0.020  1.090
 3BC  C6   H61   single    0.970  0.020  1.090
 3BC  C6   H62   single    0.970  0.020  1.090
 3BC  C6   H63   single    0.970  0.020  1.090
 3BC  C7   H71   single    0.970  0.020  1.090
 3BC  C7   H72   single    0.970  0.020  1.090
 3BC  C7   H73   single    0.970  0.020  1.090
 3BC  N8   C9    single    1.442  0.020  1.442
 3BC  N8   HN8   single    0.860  0.020  1.020
 3BC  C9   C10   single    1.555  0.020  1.555
 3BC  C9   C14   single    1.527  0.020  1.527
 3BC  C9   H9    single    0.970  0.020  1.090
 3BC  C10  C11   single    1.529  0.020  1.529
 3BC  C10  C12   single    1.531  0.020  1.531
 3BC  C10  C13   single    1.529  0.020  1.529
 3BC  C11  H111  single    0.970  0.020  1.090
 3BC  C11  H112  single    0.970  0.020  1.090
 3BC  C11  H113  single    0.970  0.020  1.090
 3BC  C12  H121  single    0.970  0.020  1.090
 3BC  C12  H122  single    0.970  0.020  1.090
 3BC  C12  H123  single    0.970  0.020  1.090
 3BC  C13  H131  single    0.970  0.020  1.090
 3BC  C13  H132  single    0.970  0.020  1.090
 3BC  C13  H133  single    0.970  0.020  1.090
 3BC  C14  O15   double    1.225  0.020  1.225
 3BC  C14  N16   single    1.344  0.020  1.344
 3BC  N16  C17   single    1.462  0.020  1.462
 3BC  N16  C18   single    1.449  0.020  1.449
 3BC  C17  C20   single    1.507  0.020  1.507
 3BC  C17  H171  single    0.970  0.020  1.090
 3BC  C17  H172  single    0.970  0.020  1.090
 3BC  C18  C19   single    1.515  0.020  1.515
 3BC  C18  C24   single    1.523  0.020  1.523
 3BC  C18  H18   single    0.970  0.020  1.090
 3BC  C19  C20   single    1.501  0.020  1.501
 3BC  C19  C21   single    1.504  0.020  1.504
 3BC  C19  H19   single    0.970  0.020  1.090
 3BC  C20  C21   single    1.502  0.020  1.502
 3BC  C20  H20   single    0.970  0.020  1.090
 3BC  C21  C22   single    1.512  0.020  1.512
 3BC  C21  C23   single    1.510  0.020  1.510
 3BC  C22  H221  single    0.970  0.020  1.090
 3BC  C22  H222  single    0.970  0.020  1.090
 3BC  C22  H223  single    0.970  0.020  1.090
 3BC  C23  H231  single    0.970  0.020  1.090
 3BC  C23  H232  single    0.970  0.020  1.090
 3BC  C23  H233  single    0.970  0.020  1.090
 3BC  C24  O25   double    1.219  0.020  1.219
 3BC  C24  N26   single    1.342  0.020  1.342
 3BC  N26  C27   single    1.437  0.020  1.437
 3BC  N26  HN26  single    0.860  0.020  1.020
 3BC  C27  C28   single    1.534  0.020  1.534
 3BC  C27  C33   single    1.516  0.020  1.516
 3BC  C27  H27   single    0.970  0.020  1.090
 3BC  C28  C29   single    1.507  0.020  1.507
 3BC  C28  H281  single    0.970  0.020  1.090
 3BC  C28  H282  single    0.970  0.020  1.090
 3BC  C29  C30   single    1.497  0.020  1.497
 3BC  C29  C31   single    1.497  0.020  1.497
 3BC  C29  H29   single    0.970  0.020  1.090
 3BC  C30  C31   single    1.500  0.020  1.500
 3BC  C30  H301  single    0.970  0.020  1.090
 3BC  C30  H302  single    0.970  0.020  1.090
 3BC  C31  H311  single    0.970  0.020  1.090
 3BC  C31  H312  single    0.970  0.020  1.090
 3BC  O32  C33   double    1.203  0.020  1.203
 3BC  C33  C39   single    1.536  0.020  1.536
 3BC  O34  C39   double    1.221  0.020  1.221
 3BC  N35  C36   single    1.435  0.020  1.435
 3BC  N35  C39   single    1.329  0.020  1.329
 3BC  N35  HN35  single    0.860  0.020  1.020
 3BC  C36  C37   single    1.517  0.020  1.517
 3BC  C36  H361  single    0.970  0.020  1.090
 3BC  C36  H362  single    0.970  0.020  1.090
 3BC  C37  O38   double    1.220  0.020  1.220
 3BC  C37  N40   single    1.340  0.020  1.340
 3BC  N40  C41   single    1.442  0.020  1.442
 3BC  N40  HN40  single    0.860  0.020  1.020
 3BC  C41  C42   single    1.512  0.020  1.512
 3BC  C41  C48   single    1.540  0.020  1.540
 3BC  C41  H41   single    0.970  0.020  1.090
 3BC  C42  C43   aromatic  1.393  0.020  1.393
 3BC  C42  C44   aromatic  1.390  0.020  1.390
 3BC  C43  C45   aromatic  1.388  0.020  1.388
 3BC  C43  H43   single    0.930  0.020  1.080
 3BC  C44  C46   aromatic  1.388  0.020  1.388
 3BC  C44  H44   single    0.930  0.020  1.080
 3BC  C45  C47   aromatic  1.389  0.020  1.389
 3BC  C45  H45   single    0.930  0.020  1.080
 3BC  C46  C47   aromatic  1.389  0.020  1.389
 3BC  C46  H46   single    0.930  0.020  1.080
 3BC  C47  H47   single    0.930  0.020  1.080
 3BC  C48  O49   double    1.222  0.020  1.222
 3BC  C48  N50   single    1.345  0.020  1.345
 3BC  N50  C51   single    1.452  0.020  1.452
 3BC  N50  C52   single    1.450  0.020  1.450
 3BC  C51  H511  single    0.970  0.020  1.090
 3BC  C51  H512  single    0.970  0.020  1.090
 3BC  C51  H513  single    0.970  0.020  1.090
 3BC  C52  H521  single    0.970  0.020  1.090
 3BC  C52  H522  single    0.970  0.020  1.090
 3BC  C52  H523  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
 3BC  N8    C1   O3    109.74  3.000
 3BC  N8    C1   O2    124.55  3.000
 3BC  O3    C1   O2    125.71  3.000
 3BC  C4    O3   C1    122.71  3.000
 3BC  C7    C4   C6    109.62  3.000
 3BC  C7    C4   C5    112.02  3.000
 3BC  C6    C4   C5    109.66  3.000
 3BC  C7    C4   O3    110.99  3.000
 3BC  C6    C4   O3    102.94  3.000
 3BC  C5    C4   O3    111.22  3.000
 3BC  H53   C5   H52   107.83  3.000
 3BC  H53   C5   H51   108.70  3.000
 3BC  H52   C5   H51   107.54  3.000
 3BC  H53   C5   C4    112.63  3.000
 3BC  H52   C5   C4    109.08  3.000
 3BC  H51   C5   C4    110.89  3.000
 3BC  H63   C6   H62   107.82  3.000
 3BC  H63   C6   H61   108.42  3.000
 3BC  H62   C6   H61   107.84  3.000
 3BC  H63   C6   C4    111.41  3.000
 3BC  H62   C6   C4    109.84  3.000
 3BC  H61   C6   C4    111.38  3.000
 3BC  H73   C7   H72   107.58  3.000
 3BC  H73   C7   H71   108.66  3.000
 3BC  H72   C7   H71   107.80  3.000
 3BC  H73   C7   C4    110.89  3.000
 3BC  H72   C7   C4    109.01  3.000
 3BC  H71   C7   C4    112.72  3.000
 3BC  HN8   N8   C9    118.20  3.000
 3BC  HN8   N8   C1    118.58  3.000
 3BC  C9    N8   C1    123.07  3.000
 3BC  H9    C9   C14   110.38  3.000
 3BC  H9    C9   C10   106.49  3.000
 3BC  C14   C9   C10   113.29  3.000
 3BC  H9    C9   N8    106.66  3.000
 3BC  C14   C9   N8    107.18  3.000
 3BC  C10   C9   N8    112.65  3.000
 3BC  C13   C10  C12   109.00  3.000
 3BC  C13   C10  C11   109.25  3.000
 3BC  C12   C10  C11   108.67  3.000
 3BC  C13   C10  C9    112.64  3.000
 3BC  C12   C10  C9    107.91  3.000
 3BC  C11   C10  C9    109.29  3.000
 3BC  H113  C11  H112  107.30  3.000
 3BC  H113  C11  H111  108.10  3.000
 3BC  H112  C11  H111  107.14  3.000
 3BC  H113  C11  C10   112.57  3.000
 3BC  H112  C11  C10   109.93  3.000
 3BC  H111  C11  C10   111.56  3.000
 3BC  H123  C12  H122  107.77  3.000
 3BC  H123  C12  H121  108.12  3.000
 3BC  H122  C12  H121  107.43  3.000
 3BC  H123  C12  C10   111.49  3.000
 3BC  H122  C12  C10   109.83  3.000
 3BC  H121  C12  C10   112.01  3.000
 3BC  H133  C13  H132  107.15  3.000
 3BC  H133  C13  H131  108.10  3.000
 3BC  H132  C13  H131  107.55  3.000
 3BC  H133  C13  C10   112.14  3.000
 3BC  H132  C13  C10   109.25  3.000
 3BC  H131  C13  C10   112.42  3.000
 3BC  N16   C14  O15   120.97  3.000
 3BC  N16   C14  C9    118.84  3.000
 3BC  O15   C14  C9    120.16  3.000
 3BC  C18   N16  C17   113.60  3.000
 3BC  C18   N16  C14   118.54  3.000
 3BC  C17   N16  C14   127.79  3.000
 3BC  H172  C17  H171  107.81  3.000
 3BC  H172  C17  C20   112.43  3.000
 3BC  H171  C17  C20   109.63  3.000
 3BC  H172  C17  N16   111.06  3.000
 3BC  H171  C17  N16   111.30  3.000
 3BC  C20   C17  N16   104.63  3.000
 3BC  H18   C18  C24   109.62  3.000
 3BC  H18   C18  C19   111.72  3.000
 3BC  C24   C18  C19   109.40  3.000
 3BC  H18   C18  N16   110.31  3.000
 3BC  C24   C18  N16   110.95  3.000
 3BC  C19   C18  N16   104.76  3.000
 3BC  H19   C19  C21   118.50  3.000
 3BC  H19   C19  C20   121.49  3.000
 3BC  C21   C19  C20    59.98  3.000
 3BC  H19   C19  C18   117.34  3.000
 3BC  C21   C19  C18   118.54  3.000
 3BC  C20   C19  C18   107.96  3.000
 3BC  H20   C20  C21   118.76  3.000
 3BC  H20   C20  C19   121.11  3.000
 3BC  C21   C20  C19    60.10  3.000
 3BC  H20   C20  C17   116.72  3.000
 3BC  C21   C20  C17   119.24  3.000
 3BC  C19   C20  C17   108.11  3.000
 3BC  C23   C21  C22   112.89  3.000
 3BC  C23   C21  C20   121.92  3.000
 3BC  C22   C21  C20   115.42  3.000
 3BC  C23   C21  C19   122.04  3.000
 3BC  C22   C21  C19   114.95  3.000
 3BC  C20   C21  C19    59.92  3.000
 3BC  H223  C22  H222  107.79  3.000
 3BC  H223  C22  H221  107.68  3.000
 3BC  H222  C22  H221  107.65  3.000
 3BC  H223  C22  C21   110.89  3.000
 3BC  H222  C22  C21   110.82  3.000
 3BC  H221  C22  C21   111.83  3.000
 3BC  H233  C23  H232  107.39  3.000
 3BC  H233  C23  H231  107.23  3.000
 3BC  H232  C23  H231  107.49  3.000
 3BC  H233  C23  C21   114.12  3.000
 3BC  H232  C23  C21   110.26  3.000
 3BC  H231  C23  C21   110.08  3.000
 3BC  N26   C24  O25   122.70  3.000
 3BC  N26   C24  C18   114.70  3.000
 3BC  O25   C24  C18   122.54  3.000
 3BC  HN26  N26  C27   118.98  3.000
 3BC  HN26  N26  C24   119.54  3.000
 3BC  C27   N26  C24   120.99  3.000
 3BC  H27   C27  C33   108.64  3.000
 3BC  H27   C27  C28   107.97  3.000
 3BC  C33   C27  C28   109.80  3.000
 3BC  H27   C27  N26   109.51  3.000
 3BC  C33   C27  N26   110.47  3.000
 3BC  C28   C27  N26   110.39  3.000
 3BC  H282  C28  H281  106.28  3.000
 3BC  H282  C28  C29   109.27  3.000
 3BC  H281  C28  C29   110.64  3.000
 3BC  H282  C28  C27   109.06  3.000
 3BC  H281  C28  C27   109.36  3.000
 3BC  C29   C28  C27   112.05  3.000
 3BC  H29   C29  C31   116.01  3.000
 3BC  H29   C29  C30   115.74  3.000
 3BC  C31   C29  C30    60.14  3.000
 3BC  H29   C29  C28   115.37  3.000
 3BC  C31   C29  C28   119.08  3.000
 3BC  C30   C29  C28   119.36  3.000
 3BC  H302  C30  H301  114.19  3.000
 3BC  H302  C30  C31   117.83  3.000
 3BC  H301  C30  C31   118.34  3.000
 3BC  H302  C30  C29   117.85  3.000
 3BC  H301  C30  C29   118.27  3.000
 3BC  C31   C30  C29    59.94  3.000
 3BC  H312  C31  H311  114.25  3.000
 3BC  H312  C31  C30   118.42  3.000
 3BC  H311  C31  C30   117.71  3.000
 3BC  H312  C31  C29   118.47  3.000
 3BC  H311  C31  C29   117.60  3.000
 3BC  C30   C31  C29    59.92  3.000
 3BC  C39   C33  O32   120.74  3.000
 3BC  C39   C33  C27   115.79  3.000
 3BC  O32   C33  C27   123.47  3.000
 3BC  HN35  N35  C39   119.89  3.000
 3BC  HN35  N35  C36   117.83  3.000
 3BC  C39   N35  C36   122.28  3.000
 3BC  H362  C36  H361  106.73  3.000
 3BC  H362  C36  C37   110.03  3.000
 3BC  H361  C36  C37   108.53  3.000
 3BC  H362  C36  N35   110.74  3.000
 3BC  H361  C36  N35   111.18  3.000
 3BC  C37   C36  N35   109.57  3.000
 3BC  N40   C37  O38   123.39  3.000
 3BC  N40   C37  C36   114.44  3.000
 3BC  O38   C37  C36   122.16  3.000
 3BC  N35   C39  O34   125.14  3.000
 3BC  N35   C39  C33   113.98  3.000
 3BC  O34   C39  C33   120.88  3.000
 3BC  HN40  N40  C41   118.17  3.000
 3BC  HN40  N40  C37   119.25  3.000
 3BC  C41   N40  C37   121.29  3.000
 3BC  H41   C41  C48   109.88  3.000
 3BC  H41   C41  C42   109.07  3.000
 3BC  C48   C41  C42   110.76  3.000
 3BC  H41   C41  N40   107.76  3.000
 3BC  C48   C41  N40   109.94  3.000
 3BC  C42   C41  N40   109.37  3.000
 3BC  C44   C42  C43   119.24  3.000
 3BC  C44   C42  C41   120.34  3.000
 3BC  C43   C42  C41   120.40  3.000
 3BC  H43   C43  C45   119.33  3.000
 3BC  H43   C43  C42   120.33  3.000
 3BC  C45   C43  C42   120.34  3.000
 3BC  H44   C44  C46   119.76  3.000
 3BC  H44   C44  C42   119.77  3.000
 3BC  C46   C44  C42   120.47  3.000
 3BC  H45   C45  C47   120.23  3.000
 3BC  H45   C45  C43   119.63  3.000
 3BC  C47   C45  C43   120.14  3.000
 3BC  H46   C46  C47   120.16  3.000
 3BC  H46   C46  C44   119.77  3.000
 3BC  C47   C46  C44   120.07  3.000
 3BC  H47   C47  C46   120.08  3.000
 3BC  H47   C47  C45   120.18  3.000
 3BC  C46   C47  C45   119.74  3.000
 3BC  N50   C48  O49   122.61  3.000
 3BC  N50   C48  C41   117.52  3.000
 3BC  O49   C48  C41   119.85  3.000
 3BC  C52   N50  C51   116.38  3.000
 3BC  C52   N50  C48   124.25  3.000
 3BC  C51   N50  C48   118.03  3.000
 3BC  H513  C51  H512  108.47  3.000
 3BC  H513  C51  H511  108.27  3.000
 3BC  H512  C51  H511  108.17  3.000
 3BC  H513  C51  N50   111.01  3.000
 3BC  H512  C51  N50   111.87  3.000
 3BC  H511  C51  N50   108.95  3.000
 3BC  H523  C52  H522  108.18  3.000
 3BC  H523  C52  H521  106.75  3.000
 3BC  H522  C52  H521  108.51  3.000
 3BC  H523  C52  N50   108.93  3.000
 3BC  H522  C52  N50   112.09  3.000
 3BC  H521  C52  N50   112.16  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
 3BC  CONST_01  C47   C45  C43  C42     0.00   0.0  0
 3BC  CONST_02  C47   C46  C44  C42     0.00   0.0  0
 3BC  CONST_03  C46   C44  C42  C43     0.00   0.0  0
 3BC  CONST_04  C46   C47  C45  C43     0.00   0.0  0
 3BC  CONST_05  C45   C43  C42  C44     0.00   0.0  0
 3BC  CONST_06  C45   C47  C46  C44     0.00   0.0  0
 3BC  CONST_07  C45   C43  C42  C41   180.00   0.0  0
 3BC  CONST_08  C46   C44  C42  C41   180.00   0.0  0
 3BC  CONST_09  H45   C45  C43  C42   180.00   0.0  0
 3BC  CONST_10  H46   C46  C44  C42   180.00   0.0  0
 3BC  CONST_11  H44   C44  C42  C43   180.00   0.0  0
 3BC  CONST_12  H47   C47  C45  C43   180.00   0.0  0
 3BC  CONST_13  H43   C43  C42  C44   180.00   0.0  0
 3BC  CONST_14  C17   N16  C14  C9      0.00   0.0  0
 3BC  CONST_15  C18   N16  C14  C9    180.00   0.0  0
 3BC  CONST_16  C17   N16  C14  O15   180.00   0.0  0
 3BC  CONST_17  C18   N16  C14  O15     0.00   0.0  0
 3BC  CONST_18  C27   N26  C24  C18   180.00   0.0  0
 3BC  CONST_19  HN26  N26  C24  C18     0.00   0.0  0
 3BC  CONST_20  C27   N26  C24  O25     0.00   0.0  0
 3BC  CONST_21  N35   C39  C33  C27   180.00   0.0  0
 3BC  CONST_22  C36   N35  C39  C33   180.00   0.0  0
 3BC  CONST_23  C36   N35  C39  O34     0.00   0.0  0
 3BC  CONST_24  C41   N40  C37  C36   180.00   0.0  0
 3BC  CONST_25  C41   N40  C37  O38     0.00   0.0  0
 3BC  CONST_26  C51   N50  C48  C41   180.00   0.0  0
 3BC  CONST_27  C52   N50  C48  C41     0.00   0.0  0
 3BC  CONST_28  C51   N50  C48  O49     0.00   0.0  0
 3BC  CONST_29  C52   N50  C48  O49   180.00   0.0  0
 3BC  CONST_30  HN35  N35  C39  C33     0.00   0.0  0
 3BC  CONST_31  HN40  N40  C37  C36     0.00   0.0  0
 3BC  Var_01    C19   C20  C17  N16    -6.19  30.0  1
 3BC  Var_02    C18   C19  C20  C17     0.75  30.0  1
 3BC  Var_03    C20   C17  N16  C18    10.02  30.0  1
 3BC  Var_04    C31   C30  C29  C28   108.67  30.0  1
 3BC  Var_05    H311  C31  C30  C29  -107.49  30.0  1
 3BC  Var_06    C30   C29  C28  C27  -149.33  30.0  3
 3BC  Var_07    H221  C22  C21  C19   -32.79  30.0  3
 3BC  Var_08    H231  C23  C21  C19   157.75  30.0  3
 3BC  Var_09    C5    C4   O3   C1     64.04  30.0  3
 3BC  Var_10    C9    N8   C1   O2     -1.79  30.0  2
 3BC  Var_11    N8    C1   O3   C4    175.81  30.0  1
 3BC  Var_12    O38   C37  C36  N35    -9.28  30.0  3
 3BC  Var_13    C39   N35  C36  C37  -171.21  30.0  2
 3BC  Var_14    H51   C5   C4   O3     52.96  30.0  3
 3BC  Var_15    H61   C6   C4   O3     60.00  30.0  3
 3BC  Var_16    H71   C7   C4   O3     69.16  30.0  3
 3BC  Var_17    H111  C11  C10  C9     59.58  30.0  3
 3BC  Var_18    H121  C12  C10  C9     65.70  30.0  3
 3BC  Var_19    H131  C13  C10  C9     66.28  30.0  3
 3BC  Var_20    H511  C51  N50  C48   161.73  30.0  3
 3BC  Var_21    H521  C52  N50  C48   -36.17  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
 3BC  chir_01  C9   N8   C10  C14  negativ
 3BC  chir_02  C18  N16  C19  C24  negativ
 3BC  chir_05  C27  N26  C28  C33  negativ
 3BC  chir_07  C41  N40  C42  C48  negativ
 3BC  chir_08  C19  C18  C20  C21  both
 3BC  chir_09  C20  C17  C19  C21  both
 3BC  chir_10  C29  C28  C30  C31  both

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
 3BC  plan-1  C1    0.020
 3BC  plan-1  O2    0.020
 3BC  plan-1  O3    0.020
 3BC  plan-1  N8    0.020
 3BC  plan-2  C41   0.020
 3BC  plan-2  C42   0.020
 3BC  plan-2  C43   0.020
 3BC  plan-2  C44   0.020
 3BC  plan-2  C45   0.020
 3BC  plan-2  C46   0.020
 3BC  plan-2  C47   0.020
 3BC  plan-2  H43   0.020
 3BC  plan-2  H44   0.020
 3BC  plan-2  H45   0.020
 3BC  plan-2  H46   0.020
 3BC  plan-2  H47   0.020
 3BC  plan-3  C18   0.020
 3BC  plan-3  C24   0.020
 3BC  plan-3  O25   0.020
 3BC  plan-3  N26   0.020
 3BC  plan-3  C27   0.020
 3BC  plan-3  HN26  0.020
 3BC  plan-4  C36   0.020
 3BC  plan-4  C37   0.020
 3BC  plan-4  O38   0.020
 3BC  plan-4  N40   0.020
 3BC  plan-4  C41   0.020
 3BC  plan-4  HN40  0.020
 3BC  plan-5  C27   0.020
 3BC  plan-5  C33   0.020
 3BC  plan-5  O34   0.020
 3BC  plan-5  N35   0.020
 3BC  plan-5  C36   0.020
 3BC  plan-5  C39   0.020
 3BC  plan-5  HN35  0.020
 3BC  plan-5  O32   0.020
 3BC  plan-6  C41   0.020
 3BC  plan-6  C48   0.020
 3BC  plan-6  O49   0.020
 3BC  plan-6  N50   0.020
 3BC  plan-6  C51   0.020
 3BC  plan-6  C52   0.020
 3BC  plan-7  C9    0.020
 3BC  plan-7  C14   0.020
 3BC  plan-7  O15   0.020
 3BC  plan-7  N16   0.020
 3BC  plan-7  C17   0.020
 3BC  plan-7  C18   0.020

