# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 22:22:55 2022
#   Inital geometry file: a 413 line input string
#   Ligand name: a 2 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)C(O)(O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)c(Cl)c2
#
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
 BMY  BMY  '(1S,2R,18R,19R,22S,25R,28R,40S)-2-{[(2R,4S,6S)-4-amino-5,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-22-(2-amino-2-oxoethyl)-5,15-dichloro-18,32,35,37-tetrahydroxy-19-{[(2R)-4-methyl-2-(methylamino)pentanoyl]amino}-20,23,26,42,44-pentaoxo-48-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13-dioxa-21,24,27,41,43-pentaazaoctacyclo[26.14.2.2~3,6~.2~14,17~.1~8,12~.1~29,33~.0~10,25~.0~34,39~]pentaconta-3,5,8(48),9,11,14,16,29(45),30,32,34,36,38,46,49-pentadecaene-40-carboxylic acid (non-preferred name)'  ligand  176  102  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BMY
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
 BMY  C1    C   CH3    0  -0.531  19.9260  28.3377  25.8186
 BMY  N2    N   NH1    0  -0.575  19.8522  28.4164  27.2647
 BMY  C3    C   CH1    0  -0.212  18.5229  28.2255  27.8079
 BMY  C4    C   C      0   0.547  17.9850  26.8202  27.5180
 BMY  O5    O   O      0  -0.469  18.5468  25.8273  27.9475
 BMY  C6    C   CH2    0  -0.407  18.5463  28.4659  29.3174
 BMY  C7    C   CH1    0  -0.261  17.1994  28.3664  30.0371
 BMY  C8    C   CH3    0  -0.655  17.4176  28.4739  31.5424
 BMY  C9    C   CH3    0  -0.670  16.2163  29.4327  29.5679
 BMY  N10   N   NH1    0  -0.663  16.8542  26.7697  26.7733
 BMY  CL1   CL  CL     0  -0.089  12.0116  26.5393  22.3738
 BMY  CL2   CL  CL     0  -0.086  14.0021  33.8883  23.9724
 BMY  C11   C   CH1    0  -0.252  16.2162  25.5459  26.3712
 BMY  C12   C   C      0   0.577  14.7473  25.4773  26.7958
 BMY  O13   O   O      0  -0.463  14.0070  24.6209  26.3479
 BMY  C14   C   CH1    0   0.028  16.3866  25.2457  24.8626
 BMY  O15   O   OH1    0  -0.645  17.7676  25.2470  24.6233
 BMY  C16   C   CR6    0   0.045  15.6415  26.2523  24.0175
 BMY  C17   C   CR16   0  -0.258  14.3795  25.9357  23.5274
 BMY  C18   C   CR16   0  -0.315  16.1621  27.5230  23.7817
 BMY  C19   C   CR6    0  -0.094  13.6087  26.9074  22.9124
 BMY  C20   C   CR16   0  -0.274  15.3816  28.4990  23.1851
 BMY  C21   C   CR6    0   0.320  14.0873  28.2046  22.7906
 BMY  O22   O   O2     0  -0.484  13.2612  29.2015  22.3560
 BMY  N24   N   NH1    0  -0.673  14.3653  26.3910  27.7110
 BMY  C25   C   CH1    0  -0.192  13.0912  26.3509  28.3848
 BMY  C26   C   C      0   0.563  12.1179  27.4629  27.9868
 BMY  O27   O   O      0  -0.470  10.9511  27.3910  28.3302
 BMY  C28   C   CH2    0  -0.607  13.3000  26.4271  29.8960
 BMY  C29   C   C      0   0.538  14.1115  25.2536  30.4154
 BMY  O30   O   O      0  -0.475  14.0324  24.1420  29.9172
 BMY  N31   N   NH2    0  -0.808  14.8887  25.5337  31.4713
 BMY  N32   N   NH1    0  -0.647  12.6369  28.5013  27.3046
 BMY  C33   C   CH1    0  -0.246  11.9182  29.7267  27.0810
 BMY  C34   C   C      0   0.548  12.5828  30.8451  27.8888
 BMY  O35   O   O      0  -0.456  13.7819  31.0437  27.7971
 BMY  C36   C   CR6    0   0.122  11.9415  30.1913  25.6309
 BMY  C37   C   CR16   0  -0.362  11.4310  31.4447  25.3095
 BMY  C38   C   CR16   0  -0.427  12.5332  29.4189  24.6486
 BMY  C39   C   CR6    0   0.312  11.5523  31.9240  24.0156
 BMY  C40   C   CR6    0   0.328  12.6300  29.8964  23.3450
 BMY  C41   C   CR6    0   0.220  12.1435  31.1564  23.0133
 BMY  O42   O   O2     0  -0.504  12.3410  31.6639  21.7699
 BMY  N43   N   NH1    0  -0.625  11.7578  31.6104  28.6144
 BMY  C44   C   CH1    0  -0.320  12.1797  32.9108  29.0647
 BMY  C45   C   C      0   0.559  10.9303  33.7944  29.1715
 BMY  O46   O   O      0  -0.468   9.8242  33.2898  29.2786
 BMY  C47   C   CR6    0   0.168  12.9099  32.9486  30.3915
 BMY  C48   C   CR16   0  -0.343  14.1672  33.5319  30.4713
 BMY  C49   C   CR16   0  -0.289  12.3087  32.5222  31.5714
 BMY  C50   C   CR6    0  -0.040  14.8005  33.7830  31.6819
 BMY  C51   C   CR16   0  -0.367  12.9452  32.7006  32.7877
 BMY  C52   C   CR6    0   0.320  14.1797  33.3485  32.8542
 BMY  O53   O   OH1    0  -0.615  14.8077  33.5915  34.0181
 BMY  N54   N   NH1    0  -0.606  11.1167  35.1238  29.1893
 BMY  C55   C   CH1    0  -0.275  12.3456  35.8389  28.9921
 BMY  C56   C   C      0   0.576  12.8273  36.4210  30.3289
 BMY  O57   O   O      0  -0.472  12.0554  36.6142  31.2536
 BMY  C58   C   CH1    0   0.025  12.2259  36.8442  27.8345
 BMY  O59   O   O2     0  -0.504  11.2520  37.7864  28.1858
 BMY  C60   C   CR6    0   0.058  11.8963  36.0471  26.5885
 BMY  C61   C   CR16   0  -0.281  10.5905  35.7116  26.2484
 BMY  C62   C   CR16   0  -0.262  12.9445  35.4945  25.8619
 BMY  C63   C   CR16   0  -0.301  10.3388  34.7732  25.2581
 BMY  C64   C   CR6    0  -0.091  12.6926  34.5642  24.8686
 BMY  C65   C   CR6    0   0.365  11.3885  34.1652  24.5898
 BMY  O66   O   O2     0  -0.503  11.1402  33.1830  23.6710
 BMY  N68   N   NH1    0  -0.611  14.1515  36.5898  30.4220
 BMY  C69   C   CH1    0  -0.255  14.8080  36.7202  31.7082
 BMY  C70   C   C      0   0.399  14.9882  38.1864  32.1881
 BMY  O71   O   O      0  -0.587  14.9541  39.0802  31.3259
 BMY  C72   C   CR6    0   0.097  16.1112  35.9384  31.6721
 BMY  C73   C   CR6    0  -0.078  16.0798  34.5361  31.7005
 BMY  C74   C   CR16   0  -0.422  17.3237  36.6082  31.5883
 BMY  C75   C   CR6    0   0.368  17.2888  33.8388  31.6874
 BMY  C76   C   CR16   0  -0.525  18.5063  34.5085  31.6253
 BMY  C77   C   CR6    0   0.392  18.5192  35.8957  31.5688
 BMY  O78   O   OH1    0  -0.631  19.6620  36.6038  31.4932
 BMY  O79   O   OH1    0  -0.624  17.2239  32.4939  31.7320
 BMY  O80   O   OC    -1  -0.591  15.1660  38.3069  33.4132
 BMY  C1'   C   CH1    0   0.281  11.1823  38.9177  27.3460
 BMY  C2'   C   CH2    0  -0.468   9.9982  39.7694  27.7671
 BMY  C3'   C   CT     0   0.026  10.2180  40.6338  29.0176
 BMY  C4'   C   CT     0   0.500  11.5988  41.3376  28.8660
 BMY  C5'   C   CH1    0  -0.033  12.7018  40.3054  28.5434
 BMY  O6'   O   O2     0  -0.491  12.3836  39.6218  27.3409
 BMY  C7'   C   CH3    0  -0.654  10.1473  39.8016  30.2991
 BMY  N8'   N   NH2    0  -0.792   9.1069  41.5765  29.0766
 BMY  O9'   O   OH1    0  -0.674  11.4524  42.2501  27.8164
 BMY  O1'   O   OH1    0  -0.669  11.8683  41.9818  30.0771
 BMY  C2B   C   CH3    0  -0.714  14.0899  40.8932  28.3525
 BMY  C3B   C   CH1    0   0.291  11.2608  31.6012  20.8833
 BMY  C4B   C   CH1    0  -0.017  11.5733  32.5499  19.7271
 BMY  C5B   C   CH1    0   0.015  10.4851  32.4034  18.6754
 BMY  C6'   C   CH1    0  -0.011  10.3260  30.9330  18.2910
 BMY  C7B   C   CH1    0  -0.003  10.0645  30.0977  19.5476
 BMY  O8'   O   O2     0  -0.484  11.1424  30.2837  20.4463
 BMY  O9B   O   OH1    0  -0.658  11.6029  33.8825  20.1605
 BMY  O1A   O   OH1    0  -0.662  10.8218  33.1962  17.5684
 BMY  O2A   O   OH1    0  -0.670   9.2511  30.8522  17.3828
 BMY  C3A   C   CH2    0  -0.212   9.9086  28.6062  19.3014
 BMY  O4A   O   OH1    0  -0.661  11.0228  28.0023  18.6916
 BMY  H1A   H   HCH3   0   0.237  20.9522  28.5188  25.4995
 BMY  H1B   H   HCH3   0   0.226  19.3033  29.1176  25.3763
 BMY  H1C   H   HCH3   0   0.201  19.6102  27.3797  25.3861
 BMY  H2A   H   HNH1   0   0.345  20.4863  27.7437  27.6790
 BMY  H3    H   HCH1   0   0.247  17.8743  28.9697  27.3340
 BMY  H6A   H   HCH2   0   0.227  19.2466  27.7546  29.7666
 BMY  H6B   H   HCH2   0   0.230  18.9629  29.4635  29.4861
 BMY  H7    H   HCH1   0   0.219  16.7614  27.3798  29.8400
 BMY  H8A   H   HCH3   0   0.226  18.0794  27.6873  31.9086
 BMY  H8B   H   HCH3   0   0.228  16.4750  28.3972  32.0871
 BMY  H8C   H   HCH3   0   0.220  17.8681  29.4353  31.8014
 BMY  H9A   H   HCH3   0   0.228  15.9893  29.3596  28.5039
 BMY  H9B   H   HCH3   0   0.219  16.6147  30.4337  29.7497
 BMY  H9C   H   HCH3   0   0.230  15.2687  29.3552  30.1038
 BMY  H10   H   HNH1   0   0.416  16.5057  27.6368  26.3906
 BMY  H11   H   HCH1   0   0.317  16.7159  24.7356  26.9119
 BMY  H14   H   HCH1   0   0.250  15.9561  24.2536  24.6859
 BMY  H15   H   HOH1   0   0.459  17.9183  24.9989  23.7050
 BMY  H17   H   HCR6   0   0.283  13.9781  24.9402  23.6595
 BMY  H18   H   HCR6   0   0.284  17.1679  27.7704  24.0955
 BMY  H20   H   HCR6   0   0.285  15.7582  29.5065  23.0606
 BMY  H24   H   HNH1   0   0.428  15.0823  26.9893  28.0954
 BMY  H25   H   HCH1   0   0.297  12.6056  25.4080  28.1332
 BMY  H281  H   HCH2   0   0.284  13.7717  27.3775  30.1617
 BMY  H282  H   HCH2   0   0.306  12.3306  26.4086  30.3998
 BMY  H311  H   HNH2   0   0.400  15.4060  24.8014  31.9308
 BMY  H312  H   HNH2   0   0.415  14.9234  26.4516  31.8811
 BMY  H32   H   HNH1   0   0.411  13.6289  28.5065  27.1157
 BMY  H33   H   HCH1   0   0.310  10.8860  29.5719  27.4006
 BMY  H37   H   HCR6   0   0.286  10.9630  32.0627  26.0664
 BMY  H38   H   HCR6   0   0.288  12.9316  28.4491  24.9088
 BMY  H43   H   HNH1   0   0.411  10.7690  31.4061  28.6547
 BMY  H44   H   HCH1   0   0.300  12.8479  33.3084  28.2971
 BMY  H48   H   HCR6   0   0.265  14.6703  33.8415  29.5615
 BMY  H49   H   HCR6   0   0.260  11.3310  32.0552  31.5537
 BMY  H51   H   HCR6   0   0.270  12.4654  32.3584  33.6980
 BMY  H53   H   HOH1   0   0.475  14.2825  33.2678  34.7594
 BMY  H54   H   HNH1   0   0.401  10.2874  35.6760  29.3610
 BMY  H55   H   HCH1   0   0.300  13.1091  35.1412  28.6608
 BMY  H58   H   HCH1   0   0.267  13.2096  37.3131  27.7072
 BMY  H61   H   HCR6   0   0.272   9.7551  36.1478  26.7797
 BMY  H62   H   HCR6   0   0.284  13.9684  35.7664  26.0903
 BMY  H63   H   HCR6   0   0.285   9.3223  34.4834  25.0241
 BMY  H68   H   HNH1   0   0.401  14.7266  36.4153  29.6126
 BMY  H69   H   HCH1   0   0.254  14.1578  36.2338  32.4399
 BMY  H74   H   HCR6   0   0.253  17.3593  37.6884  31.5324
 BMY  H76   H   HCR6   0   0.280  19.4369  33.9486  31.6158
 BMY  H78   H   HOH1   0   0.474  20.4271  36.0177  31.4782
 BMY  H79   H   HOH1   0   0.478  18.1070  32.1078  31.7018
 BMY  H1'   H   HCH1   0   0.234  11.0445  38.5916  26.3079
 BMY  H2'1  H   HCH2   0   0.250   9.1252  39.1289  27.9090
 BMY  H2'2  H   HCH2   0   0.249   9.7673  40.4230  26.9225
 BMY  H5'   H   HCH1   0   0.232  12.7689  39.6012  29.3814
 BMY  H7'1  H   HCH3   0   0.227  10.1203  40.4441  31.1792
 BMY  H7'2  H   HCH3   0   0.236  10.9768  39.1106  30.4224
 BMY  H7'3  H   HCH3   0   0.227   9.2295  39.2129  30.2935
 BMY  H8'1  H   HNH2   0   0.341   9.1318  42.1962  28.2762
 BMY  H8'2  H   HNH2   0   0.339   9.2010  42.1684  29.8937
 BMY  HO'9  H   HOH1   0   0.451  12.3107  42.5534  27.5007
 BMY  HO'1  H   HOH1   0   0.448  12.6788  42.4990  30.0075
 BMY  H2A1  H   HCH3   0   0.258  14.8037  40.0898  28.1723
 BMY  H2A2  H   HCH3   0   0.237  14.4292  41.4146  29.2465
 BMY  H2'3  H   HCH3   0   0.227  14.1553  41.5787  27.5055
 BMY  H3'   H   HCH1   0   0.209  10.3281  31.9220  21.3786
 BMY  H4'   H   HCH1   0   0.225  12.5341  32.2414  19.2860
 BMY  H5B   H   HCH1   0   0.208   9.5319  32.7353  19.1230
 BMY  H6'   H   HCH1   0   0.229  11.2644  30.5972  17.8280
 BMY  H7'   H   HCH1   0   0.223   9.1226  30.4425  20.0063
 BMY  H9'   H   HOH1   0   0.450  12.3601  33.9990  20.7437
 BMY  HOA1  H   HOH1   0   0.447  10.1470  33.0553  16.8952
 BMY  HOA2  H   HOH1   0   0.462   9.4202  30.1486  16.7497
 BMY  H3A1  H   HCH2   0   0.236   9.7662  28.1176  20.2686
 BMY  H3A2  H   HCH2   0   0.217   8.9864  28.4455  18.7326
 BMY  H4A   H   HOH1   0   0.453  10.9847  28.1566  17.7436

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
 BMY  C1   N2    single    1.450  0.020  1.450
 BMY  C1   H1A   single    0.970  0.020  1.090
 BMY  C1   H1B   single    0.970  0.020  1.090
 BMY  C1   H1C   single    0.970  0.020  1.090
 BMY  N2   C3    single    1.449  0.020  1.449
 BMY  N2   H2A   single    0.890  0.020  1.040
 BMY  C3   C4    single    1.532  0.020  1.532
 BMY  C3   C6    single    1.529  0.020  1.529
 BMY  C3   H3    single    0.970  0.020  1.090
 BMY  C4   O5    double    1.219  0.020  1.219
 BMY  C4   N10   single    1.355  0.020  1.355
 BMY  C6   C7    single    1.530  0.020  1.530
 BMY  C6   H6A   single    0.970  0.020  1.090
 BMY  C6   H6B   single    0.970  0.020  1.090
 BMY  C7   C8    single    1.525  0.020  1.525
 BMY  C7   C9    single    1.524  0.020  1.524
 BMY  C7   H7    single    0.970  0.020  1.090
 BMY  C8   H8A   single    0.970  0.020  1.090
 BMY  C8   H8B   single    0.970  0.020  1.090
 BMY  C8   H8C   single    0.970  0.020  1.090
 BMY  C9   H9A   single    0.970  0.020  1.090
 BMY  C9   H9B   single    0.970  0.020  1.090
 BMY  C9   H9C   single    0.970  0.020  1.090
 BMY  N10  C11   single    1.437  0.020  1.437
 BMY  N10  H10   single    0.860  0.020  1.020
 BMY  CL1  C19   single    1.725  0.020  1.725
 BMY  CL2  C64   single    1.725  0.020  1.725
 BMY  C11  C12   single    1.531  0.020  1.531
 BMY  C11  C14   single    1.548  0.020  1.548
 BMY  C11  H11   single    0.970  0.020  1.090
 BMY  C12  O13   double    1.217  0.020  1.217
 BMY  C12  N24   single    1.348  0.020  1.348
 BMY  C14  O15   single    1.402  0.020  1.402
 BMY  C14  C16   single    1.511  0.020  1.511
 BMY  C14  H14   single    0.970  0.020  1.090
 BMY  O15  H15   single    0.850  0.020  0.980
 BMY  C16  C17   aromatic  1.390  0.020  1.390
 BMY  C16  C18   aromatic  1.393  0.020  1.393
 BMY  C17  C19   aromatic  1.384  0.020  1.384
 BMY  C17  H17   single    0.930  0.020  1.080
 BMY  C18  C20   aromatic  1.385  0.020  1.385
 BMY  C18  H18   single    0.930  0.020  1.080
 BMY  C19  C21   aromatic  1.388  0.020  1.388
 BMY  C20  C21   aromatic  1.385  0.020  1.385
 BMY  C20  H20   single    0.930  0.020  1.080
 BMY  C21  O22   single    1.366  0.020  1.366
 BMY  O22  C40   single    1.364  0.020  1.364
 BMY  N24  C25   single    1.442  0.020  1.442
 BMY  N24  H24   single    0.860  0.020  1.020
 BMY  C25  C26   single    1.530  0.020  1.530
 BMY  C25  C28   single    1.527  0.020  1.527
 BMY  C25  H25   single    0.970  0.020  1.090
 BMY  C26  O27   double    1.218  0.020  1.218
 BMY  C26  N32   single    1.346  0.020  1.346
 BMY  C28  C29   single    1.518  0.020  1.518
 BMY  C28  H281  single    0.970  0.020  1.090
 BMY  C28  H282  single    0.970  0.020  1.090
 BMY  C29  O30   double    1.221  0.020  1.221
 BMY  C29  N31   single    1.341  0.020  1.341
 BMY  N31  H311  single    0.860  0.020  1.020
 BMY  N31  H312  single    0.860  0.020  1.020
 BMY  N32  C33   single    1.438  0.020  1.438
 BMY  N32  H32   single    0.860  0.020  1.020
 BMY  C33  C34   single    1.531  0.020  1.531
 BMY  C33  C36   single    1.523  0.020  1.523
 BMY  C33  H33   single    0.970  0.020  1.090
 BMY  C34  O35   double    1.219  0.020  1.219
 BMY  C34  N43   single    1.339  0.020  1.339
 BMY  C36  C37   aromatic  1.391  0.020  1.391
 BMY  C36  C38   aromatic  1.383  0.020  1.383
 BMY  C37  C39   aromatic  1.385  0.020  1.385
 BMY  C37  H37   single    0.930  0.020  1.080
 BMY  C38  C40   aromatic  1.392  0.020  1.392
 BMY  C38  H38   single    0.930  0.020  1.080
 BMY  C39  C41   single    1.394  0.020  1.394
 BMY  C39  O66   single    1.369  0.020  1.369
 BMY  C40  C41   single    1.391  0.020  1.391
 BMY  C41  O42   single    1.357  0.020  1.357
 BMY  O42  C3B   single    1.399  0.020  1.399
 BMY  N43  C44   single    1.439  0.020  1.439
 BMY  N43  H43   single    0.860  0.020  1.020
 BMY  C44  C45   single    1.534  0.020  1.534
 BMY  C44  C47   single    1.515  0.020  1.515
 BMY  C44  H44   single    0.970  0.020  1.090
 BMY  C45  O46   double    1.220  0.020  1.220
 BMY  C45  N54   single    1.343  0.020  1.343
 BMY  C47  C48   aromatic  1.388  0.020  1.388
 BMY  C47  C49   single    1.391  0.020  1.391
 BMY  C48  C50   aromatic  1.389  0.020  1.389
 BMY  C48  H48   single    0.930  0.020  1.080
 BMY  C49  C51   aromatic  1.384  0.020  1.384
 BMY  C49  H49   single    0.930  0.020  1.080
 BMY  C50  C52   single    1.396  0.020  1.396
 BMY  C50  C73   aromatic  1.485  0.020  1.485
 BMY  C51  C52   aromatic  1.396  0.020  1.396
 BMY  C51  H51   single    0.930  0.020  1.080
 BMY  C52  O53   single    1.345  0.020  1.345
 BMY  O53  H53   single    0.850  0.020  0.980
 BMY  N54  C55   single    1.435  0.020  1.435
 BMY  N54  H54   single    0.860  0.020  1.020
 BMY  C55  C56   single    1.536  0.020  1.536
 BMY  C55  C58   single    1.538  0.020  1.538
 BMY  C55  H55   single    0.970  0.020  1.090
 BMY  C56  O57   double    1.220  0.020  1.220
 BMY  C56  N68   single    1.338  0.020  1.338
 BMY  C58  O59   single    1.400  0.020  1.400
 BMY  C58  C60   single    1.515  0.020  1.515
 BMY  C58  H58   single    0.970  0.020  1.090
 BMY  O59  C1'   single    1.411  0.020  1.411
 BMY  C60  C61   aromatic  1.390  0.020  1.390
 BMY  C60  C62   aromatic  1.390  0.020  1.390
 BMY  C61  C63   aromatic  1.387  0.020  1.387
 BMY  C61  H61   single    0.930  0.020  1.080
 BMY  C62  C64   aromatic  1.384  0.020  1.384
 BMY  C62  H62   single    0.930  0.020  1.080
 BMY  C63  C65   aromatic  1.385  0.020  1.385
 BMY  C63  H63   single    0.930  0.020  1.080
 BMY  C64  C65   aromatic  1.392  0.020  1.392
 BMY  C65  O66   single    1.368  0.020  1.368
 BMY  N68  C69   single    1.450  0.020  1.450
 BMY  N68  H68   single    0.860  0.020  1.020
 BMY  C69  C70   single    1.553  0.020  1.553
 BMY  C69  C72   single    1.520  0.020  1.520
 BMY  C69  H69   single    0.970  0.020  1.090
 BMY  C70  O71   deloc     1.242  0.020  1.242
 BMY  C70  O80   deloc     1.244  0.020  1.244
 BMY  C72  C73   aromatic  1.403  0.020  1.403
 BMY  C72  C74   single    1.388  0.020  1.388
 BMY  C73  C75   single    1.396  0.020  1.396
 BMY  C74  C77   aromatic  1.392  0.020  1.392
 BMY  C74  H74   single    0.930  0.020  1.080
 BMY  C75  C76   aromatic  1.391  0.020  1.391
 BMY  C75  O79   single    1.347  0.020  1.347
 BMY  C76  C77   aromatic  1.388  0.020  1.388
 BMY  C76  H76   single    0.930  0.020  1.080
 BMY  C77  O78   single    1.347  0.020  1.347
 BMY  O78  H78   single    0.850  0.020  0.980
 BMY  O79  H79   single    0.850  0.020  0.980
 BMY  C1'  C2'   single    1.518  0.020  1.518
 BMY  C1'  O6'   single    1.392  0.020  1.392
 BMY  C1'  H1'   single    0.970  0.020  1.090
 BMY  C2'  C3'   single    1.536  0.020  1.536
 BMY  C2'  H2'1  single    0.970  0.020  1.090
 BMY  C2'  H2'2  single    0.970  0.020  1.090
 BMY  C3'  C4'   single    1.557  0.020  1.557
 BMY  C3'  C7'   single    1.530  0.020  1.530
 BMY  C3'  N8'   single    1.458  0.020  1.458
 BMY  C4'  C5'   single    1.545  0.020  1.545
 BMY  C4'  O9'   single    1.398  0.020  1.398
 BMY  C4'  O1'   single    1.398  0.020  1.398
 BMY  C5'  O6'   single    1.419  0.020  1.419
 BMY  C5'  C2B   single    1.519  0.020  1.519
 BMY  C5'  H5'   single    0.970  0.020  1.090
 BMY  C7'  H7'1  single    0.970  0.020  1.090
 BMY  C7'  H7'2  single    0.970  0.020  1.090
 BMY  C7'  H7'3  single    0.970  0.020  1.090
 BMY  N8'  H8'1  single    0.890  0.020  1.040
 BMY  N8'  H8'2  single    0.890  0.020  1.040
 BMY  O9'  HO'9  single    0.850  0.020  0.980
 BMY  O1'  HO'1  single    0.850  0.020  0.980
 BMY  C2B  H2A1  single    0.970  0.020  1.090
 BMY  C2B  H2A2  single    0.970  0.020  1.090
 BMY  C2B  H2'3  single    0.970  0.020  1.090
 BMY  C3B  C4B   single    1.528  0.020  1.528
 BMY  C3B  O8'   single    1.393  0.020  1.393
 BMY  C3B  H3'   single    0.970  0.020  1.090
 BMY  C4B  C5B   single    1.520  0.020  1.520
 BMY  C4B  O9B   single    1.402  0.020  1.402
 BMY  C4B  H4'   single    0.970  0.020  1.090
 BMY  C5B  C6'   single    1.528  0.020  1.528
 BMY  C5B  O1A   single    1.403  0.020  1.403
 BMY  C5B  H5B   single    0.970  0.020  1.090
 BMY  C6'  C7B   single    1.531  0.020  1.531
 BMY  C6'  O2A   single    1.409  0.020  1.409
 BMY  C6'  H6'   single    0.970  0.020  1.090
 BMY  C7B  O8'   single    1.416  0.020  1.416
 BMY  C7B  C3A   single    1.520  0.020  1.520
 BMY  C7B  H7'   single    0.970  0.020  1.090
 BMY  O9B  H9'   single    0.850  0.020  0.980
 BMY  O1A  HOA1  single    0.850  0.020  0.980
 BMY  O2A  HOA2  single    0.850  0.020  0.980
 BMY  C3A  O4A   single    1.406  0.020  1.406
 BMY  C3A  H3A1  single    0.970  0.020  1.090
 BMY  C3A  H3A2  single    0.970  0.020  1.090
 BMY  O4A  H4A   single    0.850  0.020  0.980

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
 BMY  H1C   C1   H1B   107.45  3.000
 BMY  H1C   C1   H1A   107.49  3.000
 BMY  H1B   C1   H1A   107.45  3.000
 BMY  H1C   C1   N2    115.19  3.000
 BMY  H1B   C1   N2    109.64  3.000
 BMY  H1A   C1   N2    109.32  3.000
 BMY  H2A   N2   C3    109.48  3.000
 BMY  H2A   N2   C1    109.87  3.000
 BMY  C3    N2   C1    114.42  3.000
 BMY  H3    C3   C6    109.23  3.000
 BMY  H3    C3   C4    109.48  3.000
 BMY  C6    C3   C4    109.66  3.000
 BMY  H3    C3   N2    106.96  3.000
 BMY  C6    C3   N2    109.60  3.000
 BMY  C4    C3   N2    111.84  3.000
 BMY  N10   C4   O5    123.22  3.000
 BMY  N10   C4   C3    115.54  3.000
 BMY  O5    C4   C3    121.23  3.000
 BMY  H6B   C6   H6A   106.59  3.000
 BMY  H6B   C6   C7    108.78  3.000
 BMY  H6A   C6   C7    109.14  3.000
 BMY  H6B   C6   C3    107.54  3.000
 BMY  H6A   C6   C3    108.23  3.000
 BMY  C7    C6   C3    116.15  3.000
 BMY  H7    C7   C9    108.43  3.000
 BMY  H7    C7   C8    107.33  3.000
 BMY  C9    C7   C8    110.29  3.000
 BMY  H7    C7   C6    108.98  3.000
 BMY  C9    C7   C6    112.17  3.000
 BMY  C8    C7   C6    109.50  3.000
 BMY  H8C   C8   H8B   107.43  3.000
 BMY  H8C   C8   H8A   107.73  3.000
 BMY  H8B   C8   H8A   107.80  3.000
 BMY  H8C   C8   C7    110.79  3.000
 BMY  H8B   C8   C7    111.36  3.000
 BMY  H8A   C8   C7    111.54  3.000
 BMY  H9C   C9   H9B   107.45  3.000
 BMY  H9C   C9   H9A   107.08  3.000
 BMY  H9B   C9   H9A   107.44  3.000
 BMY  H9C   C9   C7    111.05  3.000
 BMY  H9B   C9   C7    110.76  3.000
 BMY  H9A   C9   C7    112.81  3.000
 BMY  H10   N10  C11   118.15  3.000
 BMY  H10   N10  C4    117.66  3.000
 BMY  C11   N10  C4    123.77  3.000
 BMY  H11   C11  C14   106.71  3.000
 BMY  H11   C11  C12   105.53  3.000
 BMY  C14   C11  C12   111.55  3.000
 BMY  H11   C11  N10   106.82  3.000
 BMY  C14   C11  N10   112.89  3.000
 BMY  C12   C11  N10   112.74  3.000
 BMY  N24   C12  O13   123.65  3.000
 BMY  N24   C12  C11   115.45  3.000
 BMY  O13   C12  C11   120.87  3.000
 BMY  H14   C14  C16   108.62  3.000
 BMY  H14   C14  O15   111.13  3.000
 BMY  C16   C14  O15   112.94  3.000
 BMY  H14   C14  C11   106.83  3.000
 BMY  C16   C14  C11   111.20  3.000
 BMY  O15   C14  C11   105.95  3.000
 BMY  H15   O15  C14   108.47  3.000
 BMY  C18   C16  C17   119.15  3.000
 BMY  C18   C16  C14   121.20  3.000
 BMY  C17   C16  C14   119.55  3.000
 BMY  H17   C17  C19   119.58  3.000
 BMY  H17   C17  C16   120.23  3.000
 BMY  C19   C17  C16   120.14  3.000
 BMY  H18   C18  C20   119.18  3.000
 BMY  H18   C18  C16   120.44  3.000
 BMY  C20   C18  C16   120.34  3.000
 BMY  C21   C19  C17   120.20  3.000
 BMY  C21   C19  CL1   119.42  3.000
 BMY  C17   C19  CL1   120.29  3.000
 BMY  H20   C20  C21   119.34  3.000
 BMY  H20   C20  C18   120.62  3.000
 BMY  C21   C20  C18   119.98  3.000
 BMY  O22   C21  C20   120.06  3.000
 BMY  O22   C21  C19   120.10  3.000
 BMY  C20   C21  C19   119.73  3.000
 BMY  C40   O22  C21   114.91  3.000
 BMY  H24   N24  C25   117.77  3.000
 BMY  H24   N24  C12   117.30  3.000
 BMY  C25   N24  C12   123.27  3.000
 BMY  H25   C25  C28   109.42  3.000
 BMY  H25   C25  C26   106.57  3.000
 BMY  C28   C25  C26   107.94  3.000
 BMY  H25   C25  N24   108.05  3.000
 BMY  C28   C25  N24   109.89  3.000
 BMY  C26   C25  N24   114.85  3.000
 BMY  N32   C26  O27   123.88  3.000
 BMY  N32   C26  C25   116.55  3.000
 BMY  O27   C26  C25   119.53  3.000
 BMY  H282  C28  H281  106.58  3.000
 BMY  H282  C28  C29   107.66  3.000
 BMY  H281  C28  C29   110.97  3.000
 BMY  H282  C28  C25   109.51  3.000
 BMY  H281  C28  C25   110.04  3.000
 BMY  C29   C28  C25   111.90  3.000
 BMY  N31   C29  O30   123.32  3.000
 BMY  N31   C29  C28   114.69  3.000
 BMY  O30   C29  C28   121.97  3.000
 BMY  H312  N31  H311  117.38  3.000
 BMY  H312  N31  C29   122.11  3.000
 BMY  H311  N31  C29   120.33  3.000
 BMY  H32   N32  C33   117.22  3.000
 BMY  H32   N32  C26   118.52  3.000
 BMY  C33   N32  C26   122.91  3.000
 BMY  H33   C33  C36   109.66  3.000
 BMY  H33   C33  C34   111.07  3.000
 BMY  C36   C33  C34   105.83  3.000
 BMY  H33   C33  N32   107.83  3.000
 BMY  C36   C33  N32   113.60  3.000
 BMY  C34   C33  N32   108.87  3.000
 BMY  N43   C34  O35   123.63  3.000
 BMY  N43   C34  C33   115.84  3.000
 BMY  O35   C34  C33   120.42  3.000
 BMY  C38   C36  C37   119.75  3.000
 BMY  C38   C36  C33   120.84  3.000
 BMY  C37   C36  C33   119.29  3.000
 BMY  H37   C37  C39   119.54  3.000
 BMY  H37   C37  C36   120.74  3.000
 BMY  C39   C37  C36   119.70  3.000
 BMY  H38   C38  C40   120.53  3.000
 BMY  H38   C38  C36   119.22  3.000
 BMY  C40   C38  C36   120.24  3.000
 BMY  O66   C39  C41   116.94  3.000
 BMY  O66   C39  C37   121.81  3.000
 BMY  C41   C39  C37   121.22  3.000
 BMY  C41   C40  C38   120.66  3.000
 BMY  C41   C40  O22   116.78  3.000
 BMY  C38   C40  O22   122.46  3.000
 BMY  O42   C41  C40   120.42  3.000
 BMY  O42   C41  C39   120.96  3.000
 BMY  C40   C41  C39   118.40  3.000
 BMY  C3B   O42  C41   116.84  3.000
 BMY  H43   N43  C44   117.19  3.000
 BMY  H43   N43  C34   120.60  3.000
 BMY  C44   N43  C34   120.35  3.000
 BMY  H44   C44  C47   108.15  3.000
 BMY  H44   C44  C45   109.72  3.000
 BMY  C47   C44  C45   108.50  3.000
 BMY  H44   C44  N43   106.75  3.000
 BMY  C47   C44  N43   115.96  3.000
 BMY  C45   C44  N43   107.66  3.000
 BMY  N54   C45  O46   122.28  3.000
 BMY  N54   C45  C44   117.27  3.000
 BMY  O46   C45  C44   120.41  3.000
 BMY  C49   C47  C48   118.13  3.000
 BMY  C49   C47  C44   121.79  3.000
 BMY  C48   C47  C44   119.82  3.000
 BMY  H48   C48  C50   117.90  3.000
 BMY  H48   C48  C47   119.46  3.000
 BMY  C50   C48  C47   122.61  3.000
 BMY  H49   C49  C51   119.00  3.000
 BMY  H49   C49  C47   120.54  3.000
 BMY  C51   C49  C47   120.46  3.000
 BMY  C73   C50  C52   122.05  3.000
 BMY  C73   C50  C48   119.70  3.000
 BMY  C52   C50  C48   118.22  3.000
 BMY  H51   C51  C52   119.85  3.000
 BMY  H51   C51  C49   119.57  3.000
 BMY  C52   C51  C49   120.55  3.000
 BMY  O53   C52  C51   122.56  3.000
 BMY  O53   C52  C50   117.58  3.000
 BMY  C51   C52  C50   119.86  3.000
 BMY  H53   O53  C52   110.51  3.000
 BMY  H54   N54  C55   116.97  3.000
 BMY  H54   N54  C45   115.41  3.000
 BMY  C55   N54  C45   127.62  3.000
 BMY  H55   C55  C58   104.19  3.000
 BMY  H55   C55  C56   106.77  3.000
 BMY  C58   C55  C56   115.59  3.000
 BMY  H55   C55  N54   108.89  3.000
 BMY  C58   C55  N54   111.25  3.000
 BMY  C56   C55  N54   109.74  3.000
 BMY  N68   C56  O57   123.60  3.000
 BMY  N68   C56  C55   114.76  3.000
 BMY  O57   C56  C55   121.43  3.000
 BMY  H58   C58  C60   108.93  3.000
 BMY  H58   C58  O59   111.42  3.000
 BMY  C60   C58  O59   114.15  3.000
 BMY  H58   C58  C55   107.27  3.000
 BMY  C60   C58  C55   106.98  3.000
 BMY  O59   C58  C55   107.77  3.000
 BMY  C1'   O59  C58   115.14  3.000
 BMY  C62   C60  C61   118.97  3.000
 BMY  C62   C60  C58   118.35  3.000
 BMY  C61   C60  C58   122.16  3.000
 BMY  H61   C61  C63   118.89  3.000
 BMY  H61   C61  C60   120.51  3.000
 BMY  C63   C61  C60   120.55  3.000
 BMY  H62   C62  C64   119.46  3.000
 BMY  H62   C62  C60   120.17  3.000
 BMY  C64   C62  C60   120.34  3.000
 BMY  H63   C63  C65   119.33  3.000
 BMY  H63   C63  C61   120.38  3.000
 BMY  C65   C63  C61   120.25  3.000
 BMY  C65   C64  C62   120.46  3.000
 BMY  C65   C64  CL2   119.67  3.000
 BMY  C62   C64  CL2   119.88  3.000
 BMY  O66   C65  C64   120.69  3.000
 BMY  O66   C65  C63   120.12  3.000
 BMY  C64   C65  C63   119.18  3.000
 BMY  C65   O66  C39   115.89  3.000
 BMY  H68   N68  C69   117.99  3.000
 BMY  H68   N68  C56   119.14  3.000
 BMY  C69   N68  C56   121.41  3.000
 BMY  H69   C69  C72   107.28  3.000
 BMY  H69   C69  C70   106.39  3.000
 BMY  C72   C69  C70   113.16  3.000
 BMY  H69   C69  N68   106.53  3.000
 BMY  C72   C69  N68   108.72  3.000
 BMY  C70   C69  N68   114.30  3.000
 BMY  O80   C70  O71   128.16  3.000
 BMY  O80   C70  C69   114.35  3.000
 BMY  O71   C70  C69   117.48  3.000
 BMY  C74   C72  C73   120.22  3.000
 BMY  C74   C72  C69   120.15  3.000
 BMY  C73   C72  C69   119.63  3.000
 BMY  C75   C73  C72   118.67  3.000
 BMY  C75   C73  C50   119.53  3.000
 BMY  C72   C73  C50   121.74  3.000
 BMY  H74   C74  C77   118.82  3.000
 BMY  H74   C74  C72   120.91  3.000
 BMY  C77   C74  C72   120.28  3.000
 BMY  O79   C75  C76   121.62  3.000
 BMY  O79   C75  C73   117.18  3.000
 BMY  C76   C75  C73   121.20  3.000
 BMY  H76   C76  C77   120.45  3.000
 BMY  H76   C76  C75   120.14  3.000
 BMY  C77   C76  C75   119.40  3.000
 BMY  O78   C77  C76   122.38  3.000
 BMY  O78   C77  C74   117.42  3.000
 BMY  C76   C77  C74   120.20  3.000
 BMY  H78   O78  C77   110.78  3.000
 BMY  H79   O79  C75   110.77  3.000
 BMY  H1'   C1'  O6'   104.79  3.000
 BMY  H1'   C1'  C2'   109.35  3.000
 BMY  O6'   C1'  C2'   112.97  3.000
 BMY  H1'   C1'  O59   109.34  3.000
 BMY  O6'   C1'  O59   111.41  3.000
 BMY  C2'   C1'  O59   108.86  3.000
 BMY  H2'2  C2'  H2'1  106.40  3.000
 BMY  H2'2  C2'  C3'   108.84  3.000
 BMY  H2'1  C2'  C3'   109.80  3.000
 BMY  H2'2  C2'  C1'   106.62  3.000
 BMY  H2'1  C2'  C1'   109.30  3.000
 BMY  C3'   C2'  C1'   115.47  3.000
 BMY  N8'   C3'  C7'   106.41  3.000
 BMY  N8'   C3'  C4'   112.79  3.000
 BMY  C7'   C3'  C4'   111.61  3.000
 BMY  N8'   C3'  C2'   106.72  3.000
 BMY  C7'   C3'  C2'   111.67  3.000
 BMY  C4'   C3'  C2'   107.58  3.000
 BMY  O1'   C4'  O9'   111.70  3.000
 BMY  O1'   C4'  C5'   110.56  3.000
 BMY  O9'   C4'  C5'   110.73  3.000
 BMY  O1'   C4'  C3'   107.15  3.000
 BMY  O9'   C4'  C3'   105.96  3.000
 BMY  C5'   C4'  C3'   110.58  3.000
 BMY  H5'   C5'  C2B   106.77  3.000
 BMY  H5'   C5'  O6'   110.60  3.000
 BMY  C2B   C5'  O6'   106.54  3.000
 BMY  H5'   C5'  C4'   108.25  3.000
 BMY  C2B   C5'  C4'   114.84  3.000
 BMY  O6'   C5'  C4'   109.79  3.000
 BMY  C5'   O6'  C1'   115.72  3.000
 BMY  H7'3  C7'  H7'2  107.45  3.000
 BMY  H7'3  C7'  H7'1  107.55  3.000
 BMY  H7'2  C7'  H7'1  107.58  3.000
 BMY  H7'3  C7'  C3'   109.17  3.000
 BMY  H7'2  C7'  C3'   113.94  3.000
 BMY  H7'1  C7'  C3'   110.91  3.000
 BMY  H8'2  N8'  H8'1  106.12  3.000
 BMY  H8'2  N8'  C3'   109.84  3.000
 BMY  H8'1  N8'  C3'   110.17  3.000
 BMY  HO'9  O9'  C4'   110.98  3.000
 BMY  HO'1  O1'  C4'   110.29  3.000
 BMY  H2'3  C2B  H2A2  108.52  3.000
 BMY  H2'3  C2B  H2A1  107.18  3.000
 BMY  H2A2  C2B  H2A1  106.54  3.000
 BMY  H2'3  C2B  C5'   113.27  3.000
 BMY  H2A2  C2B  C5'   111.51  3.000
 BMY  H2A1  C2B  C5'   109.51  3.000
 BMY  H3'   C3B  O8'   110.11  3.000
 BMY  H3'   C3B  C4B   109.39  3.000
 BMY  O8'   C3B  C4B   111.54  3.000
 BMY  H3'   C3B  O42   110.80  3.000
 BMY  O8'   C3B  O42   107.87  3.000
 BMY  C4B   C3B  O42   107.09  3.000
 BMY  H4'   C4B  O9B   111.82  3.000
 BMY  H4'   C4B  C5B   108.68  3.000
 BMY  O9B   C4B  C5B   108.70  3.000
 BMY  H4'   C4B  C3B   107.91  3.000
 BMY  O9B   C4B  C3B   111.14  3.000
 BMY  C5B   C4B  C3B   108.50  3.000
 BMY  H5B   C5B  O1A   110.93  3.000
 BMY  H5B   C5B  C6'   107.54  3.000
 BMY  O1A   C5B  C6'   111.74  3.000
 BMY  H5B   C5B  C4B   107.97  3.000
 BMY  O1A   C5B  C4B   108.64  3.000
 BMY  C6'   C5B  C4B   109.95  3.000
 BMY  H6'   C6'  O2A   111.24  3.000
 BMY  H6'   C6'  C7B   108.96  3.000
 BMY  O2A   C6'  C7B   111.55  3.000
 BMY  H6'   C6'  C5B   108.12  3.000
 BMY  O2A   C6'  C5B   107.26  3.000
 BMY  C7B   C6'  C5B   109.64  3.000
 BMY  H7'   C7B  C3A   106.65  3.000
 BMY  H7'   C7B  O8'   110.19  3.000
 BMY  C3A   C7B  O8'   108.05  3.000
 BMY  H7'   C7B  C6'   108.45  3.000
 BMY  C3A   C7B  C6'   114.83  3.000
 BMY  O8'   C7B  C6'   108.62  3.000
 BMY  C7B   O8'  C3B   112.84  3.000
 BMY  H9'   O9B  C4B   108.60  3.000
 BMY  HOA1  O1A  C5B   107.50  3.000
 BMY  HOA2  O2A  C6'   109.40  3.000
 BMY  H3A2  C3A  H3A1  106.52  3.000
 BMY  H3A2  C3A  O4A   112.26  3.000
 BMY  H3A1  C3A  O4A   107.15  3.000
 BMY  H3A2  C3A  C7B   108.33  3.000
 BMY  H3A1  C3A  C7B   107.99  3.000
 BMY  O4A   C3A  C7B   114.23  3.000
 BMY  H4A   O4A  C3A   109.10  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
 BMY  CONST_01  C21   C19  C17  C16     0.00   0.0  0
 BMY  CONST_02  C21   C20  C18  C16     0.00   0.0  0
 BMY  CONST_03  C20   C18  C16  C17     0.00   0.0  0
 BMY  CONST_04  C20   C21  C19  C17     0.00   0.0  0
 BMY  CONST_05  C19   C17  C16  C18     0.00   0.0  0
 BMY  CONST_06  C19   C21  C20  C18     0.00   0.0  0
 BMY  CONST_07  C41   C39  C37  C36     0.00   0.0  0
 BMY  CONST_08  C41   C40  C38  C36     0.00   0.0  0
 BMY  CONST_09  C40   C38  C36  C37     0.00   0.0  0
 BMY  CONST_10  C40   C41  C39  C37     0.00   0.0  0
 BMY  CONST_11  C39   C37  C36  C38     0.00   0.0  0
 BMY  CONST_12  C39   C41  C40  C38     0.00   0.0  0
 BMY  CONST_13  C52   C50  C48  C47     0.00   0.0  0
 BMY  CONST_14  C73   C50  C48  C47   180.00   0.0  0
 BMY  CONST_15  C52   C51  C49  C47     0.00   0.0  0
 BMY  CONST_16  C51   C49  C47  C48     0.00   0.0  0
 BMY  CONST_17  C51   C52  C50  C48     0.00   0.0  0
 BMY  CONST_20  C50   C48  C47  C49     0.00   0.0  0
 BMY  CONST_21  C50   C52  C51  C49     0.00   0.0  0
 BMY  CONST_22  C74   C72  C73  C50   180.00   0.0  0
 BMY  CONST_23  C76   C75  C73  C50   180.00   0.0  0
 BMY  CONST_24  C73   C50  C52  C51   180.00   0.0  0
 BMY  CONST_27  C65   C63  C61  C60     0.00   0.0  0
 BMY  CONST_28  C65   C64  C62  C60     0.00   0.0  0
 BMY  CONST_29  C64   C62  C60  C61     0.00   0.0  0
 BMY  CONST_30  C64   C65  C63  C61     0.00   0.0  0
 BMY  CONST_31  C63   C61  C60  C62     0.00   0.0  0
 BMY  CONST_32  C63   C65  C64  C62     0.00   0.0  0
 BMY  CONST_33  C76   C75  C73  C72     0.00   0.0  0
 BMY  CONST_34  C76   C77  C74  C72     0.00   0.0  0
 BMY  CONST_35  C77   C74  C72  C73     0.00   0.0  0
 BMY  CONST_36  C77   C76  C75  C73     0.00   0.0  0
 BMY  CONST_37  C75   C73  C72  C74     0.00   0.0  0
 BMY  CONST_38  C75   C76  C77  C74     0.00   0.0  0
 BMY  CONST_39  C25   N24  C12  C11   180.00   0.0  0
 BMY  CONST_40  C33   N32  C26  C25   180.00   0.0  0
 BMY  CONST_42  C55   N54  C45  C44     0.00   0.0  0
 BMY  CONST_44  C16   C17  C19  CL1   180.00   0.0  0
 BMY  CONST_45  C20   C21  C19  CL1   180.00   0.0  0
 BMY  CONST_46  O22   C21  C19  CL1     0.00   0.0  0
 BMY  CONST_47  C60   C62  C64  CL2   180.00   0.0  0
 BMY  CONST_48  C63   C65  C64  CL2   180.00   0.0  0
 BMY  CONST_49  O66   C65  C64  CL2     0.00   0.0  0
 BMY  CONST_50  O42   C41  C40  O22     0.00   0.0  0
 BMY  CONST_51  O42   C41  C39  C37   180.00   0.0  0
 BMY  CONST_52  O42   C41  C40  C38   180.00   0.0  0
 BMY  CONST_53  O66   C39  C41  O42     0.00   0.0  0
 BMY  CONST_54  O53   C52  C50  C48   180.00   0.0  0
 BMY  CONST_55  O53   C52  C51  C49   180.00   0.0  0
 BMY  CONST_56  O79   C75  C73  C50     0.00   0.0  0
 BMY  CONST_57  C73   C50  C52  O53     0.00   0.0  0
 BMY  CONST_58  O79   C75  C73  C72   180.00   0.0  0
 BMY  CONST_59  O78   C77  C74  C72   180.00   0.0  0
 BMY  CONST_60  O78   C77  C76  C75   180.00   0.0  0
 BMY  CONST_61  O79   C75  C76  C77   180.00   0.0  0
 BMY  CONST_62  C25   N24  C12  O13     0.00   0.0  0
 BMY  CONST_63  C33   N32  C26  O27     0.00   0.0  0
 BMY  CONST_65  C55   N54  C45  O46   180.00   0.0  0
 BMY  CONST_66  C69   N68  C56  O57     0.00   0.0  0
 BMY  CONST_67  H17   C17  C16  C14     0.00   0.0  0
 BMY  CONST_68  H18   C18  C16  C14     0.00   0.0  0
 BMY  CONST_69  H20   C20  C18  C16   180.00   0.0  0
 BMY  CONST_70  H38   C38  C40  O22     0.00   0.0  0
 BMY  CONST_71  H37   C37  C36  C33     0.00   0.0  0
 BMY  CONST_72  H48   C48  C47  C44     0.00   0.0  0
 BMY  CONST_73  H49   C49  C47  C44     0.00   0.0  0
 BMY  CONST_74  H51   C51  C49  C47   180.00   0.0  0
 BMY  CONST_75  H61   C61  C60  C58     0.00   0.0  0
 BMY  CONST_76  H62   C62  C60  C58     0.00   0.0  0
 BMY  CONST_77  H63   C63  C61  C60   180.00   0.0  0
 BMY  CONST_78  H74   C74  C72  C69     0.00   0.0  0
 BMY  CONST_79  H76   C76  C75  C73   180.00   0.0  0
 BMY  CONST_80  H24   N24  C12  C11     0.00   0.0  0
 BMY  CONST_81  H32   N32  C26  C25     0.00   0.0  0
 BMY  CONST_82  H43   N43  C34  C33     0.00   0.0  0
 BMY  CONST_83  H54   N54  C45  C44   180.00   0.0  0
 BMY  CONST_84  H68   N68  C56  C55     0.00   0.0  0
 BMY  CONST_85  C11   N10  C4   C3    180.00   0.0  0
 BMY  CONST_86  C11   N10  C4   O5      0.00   0.0  0
 BMY  CONST_87  H10   N10  C4   C3      0.00   0.0  0
 BMY  CONST_88  H311  N31  C29  C28   180.00   0.0  0
 BMY  CONST_89  H312  N31  C29  C28     0.00   0.0  0
 BMY  Var_01    C38   C40  O22  C21   -16.82  30.0  1
 BMY  Var_02    C63   C65  O66  C39  -111.98  30.0  1
 BMY  Var_03    O30   C29  C28  C25   -33.60  30.0  3
 BMY  Var_04    C8    C7   C6   C3    173.65  30.0  3
 BMY  Var_05    H1A   C1   N2   C3    178.50  30.0  3
 BMY  Var_06    H8A   C8   C7   C6    -59.00  30.0  3
 BMY  Var_07    H9A   C9   C7   C6     60.71  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
 BMY  chir_01  C3   N2   C4   C6   negativ
 BMY  chir_02  C11  N10  C12  C14  negativ
 BMY  chir_03  C14  O15  C11  C16  negativ
 BMY  chir_04  C25  N24  C26  C28  positiv
 BMY  chir_05  C33  N32  C34  C36  negativ
 BMY  chir_06  C44  N43  C45  C47  negativ
 BMY  chir_07  C55  N54  C56  C58  positiv
 BMY  chir_08  C58  O59  C55  C60  negativ
 BMY  chir_09  C69  N68  C70  C72  positiv
 BMY  chir_10  C1'  O6'  O59  C2'  negativ
 BMY  chir_11  C3'  C2'  C4'  C7'  positiv
 BMY  chir_12  C5'  O6'  C2B  C4'  negativ
 BMY  chir_13  C3B  O42  C4B  O8'  negativ
 BMY  chir_14  C4B  O9B  C3B  C5B  negativ
 BMY  chir_15  C5B  O1A  C4B  C6'  positiv
 BMY  chir_16  C6'  O2A  C7B  C5B  positiv
 BMY  chir_17  C7B  O8'  C6'  C3A  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
 BMY  plan-1   CL1   0.020
 BMY  plan-1   C14   0.020
 BMY  plan-1   C16   0.020
 BMY  plan-1   C17   0.020
 BMY  plan-1   C18   0.020
 BMY  plan-1   C19   0.020
 BMY  plan-1   C20   0.020
 BMY  plan-1   C21   0.020
 BMY  plan-1   O22   0.020
 BMY  plan-1   H17   0.020
 BMY  plan-1   H18   0.020
 BMY  plan-1   H20   0.020
 BMY  plan-2   C33   0.020
 BMY  plan-2   C34   0.020
 BMY  plan-2   O35   0.020
 BMY  plan-2   N43   0.020
 BMY  plan-2   C44   0.020
 BMY  plan-2   H43   0.020
 BMY  plan-3   C44   0.020
 BMY  plan-3   C45   0.020
 BMY  plan-3   O46   0.020
 BMY  plan-3   N54   0.020
 BMY  plan-3   C55   0.020
 BMY  plan-3   H54   0.020
 BMY  plan-4   C55   0.020
 BMY  plan-4   C56   0.020
 BMY  plan-4   O57   0.020
 BMY  plan-4   N68   0.020
 BMY  plan-4   C69   0.020
 BMY  plan-4   H68   0.020
 BMY  plan-5   O22   0.020
 BMY  plan-5   C33   0.020
 BMY  plan-5   C36   0.020
 BMY  plan-5   C37   0.020
 BMY  plan-5   C38   0.020
 BMY  plan-5   C39   0.020
 BMY  plan-5   C40   0.020
 BMY  plan-5   C41   0.020
 BMY  plan-5   O42   0.020
 BMY  plan-5   O66   0.020
 BMY  plan-5   H37   0.020
 BMY  plan-5   H38   0.020
 BMY  plan-6   C69   0.020
 BMY  plan-6   C70   0.020
 BMY  plan-6   O71   0.020
 BMY  plan-6   O80   0.020
 BMY  plan-7   C44   0.020
 BMY  plan-7   C47   0.020
 BMY  plan-7   C48   0.020
 BMY  plan-7   C49   0.020
 BMY  plan-7   C50   0.020
 BMY  plan-7   C51   0.020
 BMY  plan-7   C52   0.020
 BMY  plan-7   O53   0.020
 BMY  plan-7   C73   0.020
 BMY  plan-7   H48   0.020
 BMY  plan-7   H49   0.020
 BMY  plan-7   H51   0.020
 BMY  plan-8   CL2   0.020
 BMY  plan-8   C58   0.020
 BMY  plan-8   C60   0.020
 BMY  plan-8   C61   0.020
 BMY  plan-8   C62   0.020
 BMY  plan-8   C63   0.020
 BMY  plan-8   C64   0.020
 BMY  plan-8   C65   0.020
 BMY  plan-8   O66   0.020
 BMY  plan-8   H61   0.020
 BMY  plan-8   H62   0.020
 BMY  plan-8   H63   0.020
 BMY  plan-9   C50   0.020
 BMY  plan-9   C69   0.020
 BMY  plan-9   C72   0.020
 BMY  plan-9   C73   0.020
 BMY  plan-9   C74   0.020
 BMY  plan-9   C75   0.020
 BMY  plan-9   C76   0.020
 BMY  plan-9   C77   0.020
 BMY  plan-9   O78   0.020
 BMY  plan-9   O79   0.020
 BMY  plan-9   H74   0.020
 BMY  plan-9   H76   0.020
 BMY  plan-10  C3    0.020
 BMY  plan-10  C4    0.020
 BMY  plan-10  O5    0.020
 BMY  plan-10  N10   0.020
 BMY  plan-10  C11   0.020
 BMY  plan-10  H10   0.020
 BMY  plan-11  C11   0.020
 BMY  plan-11  C12   0.020
 BMY  plan-11  O13   0.020
 BMY  plan-11  N24   0.020
 BMY  plan-11  C25   0.020
 BMY  plan-11  H24   0.020
 BMY  plan-12  C25   0.020
 BMY  plan-12  C26   0.020
 BMY  plan-12  O27   0.020
 BMY  plan-12  N32   0.020
 BMY  plan-12  C33   0.020
 BMY  plan-12  H32   0.020
 BMY  plan-13  C28   0.020
 BMY  plan-13  C29   0.020
 BMY  plan-13  O30   0.020
 BMY  plan-13  N31   0.020
 BMY  plan-13  H311  0.020
 BMY  plan-13  H312  0.020

