# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 23:26:25 2020
#   Inital geometry file: a 260 line input string
#   Ligand name: "(2S,3R)-3-hydroxy-N-(3-{(2R,3S,6S,8S)-8-[(3S,4E,6S)-6-hydroxy-3,5-dimethylhept-4-en-1-yl]-3-methyl-1,7-dioxaspiro[5.5]undec-2-yl}propyl)-2-methyl-4-[({(2S,3S,6R)-3-methyl-6-[(3E)-2-oxopent-3-en-1-yl]tetrahydro-2H-pyran-2-yl}acetyl)amino]butanamide"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C/C=C/C(=O)C[C@H]1CC[C@H](C)[C@H](CC(=O)NC[C@H](O)[C@H](C)C(=O)NCCC[C@H]2O[C@@]3(CCC[C@@H](CC[C@H](C)\C=C(/C)[C@H](C)O)O3)CC[C@@H]2C)O1
#
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
 BID  BID  "BISTRAMIDE A"  ligand  118  50  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BID
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
 BID  O5    O  O     0  -0.509    0.8798  -2.8833  -3.5817
 BID  C18   C  C     0   0.588    0.8435  -2.4884  -2.4229
 BID  C16   C  CH1   0  -0.426    1.9378  -2.8406  -1.4291
 BID  C17   C  CH3   0  -0.668    1.9750  -4.3546  -1.2281
 BID  C15   C  CH1   0   0.023    3.2661  -2.2785  -1.9450
 BID  O4    O  OH1   0  -0.682    3.1443  -0.9138  -2.2781
 BID  C14   C  CH2   0  -0.283    4.3842  -2.5173  -0.9326
 BID  N1    N  NH1   0  -0.640    5.5763  -1.8032  -1.3174
 BID  C13   C  C     0   0.573    6.7520  -1.9684  -0.6926
 BID  O3    O  O     0  -0.507    6.9280  -2.8212   0.1670
 BID  C12   C  CH2   0  -0.634    7.8540  -1.0224  -1.1154
 BID  C11   C  CH1   0   0.045    8.2706  -0.1620   0.0822
 BID  C9    C  CH1   0  -0.250    9.3442   0.8859  -0.2289
 BID  C10   C  CH3   0  -0.675   10.5588   0.2846  -0.9213
 BID  C8    C  CH2   0  -0.441    8.7530   2.0640  -0.9978
 BID  C7    C  CH2   0  -0.447    7.5326   2.6171  -0.2716
 BID  O2    O  O2    0  -0.494    7.1397   0.4319   0.6982
 BID  C6    C  CH1   0   0.048    6.5375   1.4985  -0.0086
 BID  C5    C  CH2   0  -0.569    5.3472   1.9637   0.8285
 BID  C4    C  C     0   0.401    4.2785   0.8994   0.8908
 BID  O1    O  O     0  -0.449    3.4596   0.8062  -0.0111
 BID  C3    C  C1    0  -0.332    4.2813  -0.0031   2.0500
 BID  C2    C  C1    0  -0.165    3.2891  -0.8686   2.2799
 BID  C1    C  CH3   0  -0.714    3.2287  -1.8133   3.4229
 BID  N2    N  NH1   0  -0.642   -0.1591  -1.7428  -1.9434
 BID  C19   C  CH2   0  -0.233   -1.3172  -1.3734  -2.7311
 BID  C20   C  CH2   0  -0.479   -2.2133  -0.4262  -1.9504
 BID  C21   C  CH2   0  -0.453   -3.4760  -0.0797  -2.7303
 BID  C22   C  CH1   0   0.080   -4.4132   0.8419  -1.9674
 BID  C23   C  CH1   0  -0.250   -5.7374   1.1193  -2.6807
 BID  C24   C  CH3   0  -0.672   -6.5789  -0.1399  -2.8516
 BID  C25   C  CH2   0  -0.433   -6.5163   2.1736  -1.8936
 BID  C26   C  CH2   0  -0.452   -5.6704   3.4082  -1.6166
 BID  C27   C  CT    0   0.500   -4.3373   3.0322  -0.9791
 BID  O6    O  O2    0  -0.524   -3.6948   2.0518  -1.7546
 BID  C28   C  CH2   0  -0.451   -3.3840   4.2205  -0.8904
 BID  C29   C  CH2   0  -0.453   -2.1610   3.9109  -0.0330
 BID  C30   C  CH2   0  -0.438   -2.5880   3.3322   1.3124
 BID  C31   C  CH1   0   0.052   -3.5128   2.1462   1.0926
 BID  O7    O  O2    0  -0.523   -4.6298   2.5427   0.3056
 BID  C32   C  CH2   0  -0.450   -4.0593   1.5344   2.3704
 BID  C33   C  CH2   0  -0.402   -4.8943   0.2884   2.0952
 BID  C34   C  CH1   0  -0.305   -5.5068  -0.3756   3.3355
 BID  C35   C  CH3   0  -0.661   -4.4445  -0.8698   4.3157
 BID  C36   C  C1    0  -0.231   -6.3711  -1.5131   2.8766
 BID  C37   C  C     0   0.099   -7.6953  -1.5363   2.7178
 BID  C38   C  CH3   0  -0.752   -8.6154  -0.4011   3.0585
 BID  C39   C  CH1   0  -0.043   -8.3392  -2.7542   2.0876
 BID  C40   C  CH3   0  -0.695   -8.8286  -2.4588   0.6735
 BID  O8    O  OH1   0  -0.668   -9.3729  -3.2956   2.8922
 BID  H16   H  HCH1  0   0.243    1.7197  -2.3706  -0.4617
 BID  H171  H  HCH3  0   0.236    2.2714  -4.8662  -2.1441
 BID  H172  H  HCH3  0   0.243    2.6782  -4.6333  -0.4446
 BID  H173  H  HCH3  0   0.249    0.9963  -4.7318  -0.9314
 BID  H15   H  HCH1  0   0.242    3.5221  -2.7881  -2.8787
 BID  HO4   H  HOH1  0   0.452    3.0405  -0.3910  -1.4686
 BID  H141  H  HCH2  0   0.256    4.6008  -3.5840  -0.8691
 BID  H142  H  HCH2  0   0.234    4.0580  -2.1999   0.0661
 BID  HN1   H  HNH1  0   0.393    5.4662  -1.0349  -1.9597
 BID  H121  H  HCH2  0   0.255    7.5585  -0.4217  -1.9789
 BID  H122  H  HCH2  0   0.283    8.7104  -1.6196  -1.4344
 BID  H11   H  HCH1  0   0.247    8.6753  -0.8414   0.8379
 BID  H9    H  HCH1  0   0.235    9.6735   1.2707   0.7442
 BID  H101  H  HCH3  0   0.238   11.3635   1.0183  -0.9813
 BID  H102  H  HCH3  0   0.232   10.9406  -0.5799  -0.3749
 BID  H103  H  HCH3  0   0.224   10.3331  -0.0370  -1.9394
 BID  H81   H  HCH2  0   0.220    8.4734   1.7576  -2.0114
 BID  H82   H  HCH2  0   0.241    9.5101   2.8435  -1.1126
 BID  H71   H  HCH2  0   0.240    7.0503   3.3972  -0.8647
 BID  H72   H  HCH2  0   0.225    7.8356   3.0701   0.6785
 BID  H6    H  HCH1  0   0.211    6.1554   1.1536  -0.9820
 BID  H51   H  HCH2  0   0.275    4.9240   2.8551   0.3612
 BID  H52   H  HCH2  0   0.259    5.6944   2.2345   1.8281
 BID  H3    H  H     0   0.261    5.1169   0.0683   2.7363
 BID  H2    H  H     0   0.265    2.4503  -0.8971   1.5893
 BID  H11A  H  HCH3  0   0.254    3.1720  -2.8412   3.0571
 BID  H12   H  HCH3  0   0.249    4.0921  -1.7261   4.0794
 BID  H13   H  HCH3  0   0.257    2.3220  -1.6494   4.0087
 BID  HN2   H  HNH1  0   0.399   -0.1543  -1.4943  -0.9674
 BID  H191  H  HCH2  0   0.233   -0.9928  -0.8943  -3.6580
 BID  H192  H  HCH2  0   0.228   -1.8777  -2.2693  -3.0171
 BID  H201  H  HCH2  0   0.225   -2.4945  -0.8934  -0.9997
 BID  H202  H  HCH2  0   0.242   -1.6563   0.4806  -1.7040
 BID  H211  H  HCH2  0   0.222   -3.2165   0.3809  -3.6899
 BID  H212  H  HCH2  0   0.234   -4.0074  -1.0051  -2.9658
 BID  H22   H  HCH1  0   0.203   -4.6456   0.3683  -1.0009
 BID  H23   H  HCH1  0   0.216   -5.5072   1.5275  -3.6741
 BID  H241  H  HCH3  0   0.234   -7.5477   0.1067  -3.2892
 BID  H242  H  HCH3  0   0.234   -6.1078  -0.8766  -3.5017
 BID  H243  H  HCH3  0   0.214   -6.7691  -0.6179  -1.8869
 BID  H251  H  HCH2  0   0.218   -6.8576   1.7352  -0.9505
 BID  H252  H  HCH2  0   0.233   -7.4171   2.4541  -2.4453
 BID  H261  H  HCH2  0   0.235   -6.2032   4.1121  -0.9731
 BID  H262  H  HCH2  0   0.227   -5.4606   3.9310  -2.5548
 BID  H281  H  HCH2  0   0.235   -3.0911   4.5317  -1.8956
 BID  H282  H  HCH2  0   0.226   -3.9348   5.0568  -0.4492
 BID  H291  H  HCH2  0   0.224   -1.5127   3.1964  -0.5476
 BID  H292  H  HCH2  0   0.234   -1.5719   4.8190   0.1101
 BID  H301  H  HCH2  0   0.230   -1.7166   3.0143   1.8904
 BID  H302  H  HCH2  0   0.215   -3.1056   4.0952   1.9046
 BID  H31   H  HCH1  0   0.206   -2.9451   1.3633   0.5666
 BID  H321  H  HCH2  0   0.227   -3.2083   1.2877   3.0111
 BID  H322  H  HCH2  0   0.214   -4.6538   2.2763   2.9159
 BID  H331  H  HCH2  0   0.236   -5.7070   0.5444   1.4118
 BID  H332  H  HCH2  0   0.204   -4.2757  -0.4477   1.5660
 BID  H34   H  HCH1  0   0.227   -6.1192   0.3746   3.8456
 BID  H351  H  HCH3  0   0.232   -3.8535  -0.0469   4.7183
 BID  H352  H  HCH3  0   0.231   -4.8989  -1.3899   5.1601
 BID  H353  H  HCH3  0   0.214   -3.7562  -1.5649   3.8282
 BID  H36   H  H     0   0.219   -5.8173  -2.4023   2.5752
 BID  H381  H  HCH3  0   0.248   -8.1180   0.3917   3.6125
 BID  H382  H  HCH3  0   0.243   -9.0395   0.0499   2.1581
 BID  H383  H  HCH3  0   0.233   -9.4577  -0.7391   3.6663
 BID  H39   H  HCH1  0   0.232   -7.5800  -3.5392   2.0245
 BID  H401  H  HCH3  0   0.232   -8.0116  -2.0809   0.0577
 BID  H402  H  HCH3  0   0.240   -9.2164  -3.3620   0.2004
 BID  H403  H  HCH3  0   0.226   -9.6229  -1.7085   0.6641
 BID  HO8   H  HOH1  0   0.443  -10.1574  -2.7469   2.7923

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
 BID  O5   C18   double  1.225  0.020  1.225
 BID  C18  C16   single  1.520  0.020  1.520
 BID  C18  N2    single  1.338  0.020  1.338
 BID  C16  C17   single  1.528  0.020  1.528
 BID  C16  C15   single  1.532  0.020  1.532
 BID  C16  H16   single  0.970  0.020  1.090
 BID  C17  H171  single  0.970  0.020  1.090
 BID  C17  H172  single  0.970  0.020  1.090
 BID  C17  H173  single  0.970  0.020  1.090
 BID  C15  O4    single  1.410  0.020  1.410
 BID  C15  C14   single  1.527  0.020  1.527
 BID  C15  H15   single  0.970  0.020  1.090
 BID  O4   HO4   single  0.850  0.020  0.980
 BID  C14  N1    single  1.442  0.020  1.442
 BID  C14  H141  single  0.970  0.020  1.090
 BID  C14  H142  single  0.970  0.020  1.090
 BID  N1   C13   single  1.342  0.020  1.342
 BID  N1   HN1   single  0.860  0.020  1.020
 BID  C13  O3    double  1.224  0.020  1.224
 BID  C13  C12   single  1.513  0.020  1.513
 BID  C12  C11   single  1.532  0.020  1.532
 BID  C12  H121  single  0.970  0.020  1.090
 BID  C12  H122  single  0.970  0.020  1.090
 BID  C11  C9    single  1.532  0.020  1.532
 BID  C11  O2    single  1.418  0.020  1.418
 BID  C11  H11   single  0.970  0.020  1.090
 BID  C9   C10   single  1.522  0.020  1.522
 BID  C9   C8    single  1.526  0.020  1.526
 BID  C9   H9    single  0.970  0.020  1.090
 BID  C10  H101  single  0.970  0.020  1.090
 BID  C10  H102  single  0.970  0.020  1.090
 BID  C10  H103  single  0.970  0.020  1.090
 BID  C8   C7    single  1.524  0.020  1.524
 BID  C8   H81   single  0.970  0.020  1.090
 BID  C8   H82   single  0.970  0.020  1.090
 BID  C7   C6    single  1.520  0.020  1.520
 BID  C7   H71   single  0.970  0.020  1.090
 BID  C7   H72   single  0.970  0.020  1.090
 BID  O2   C6    single  1.414  0.020  1.414
 BID  C6   C5    single  1.528  0.020  1.528
 BID  C6   H6    single  0.970  0.020  1.090
 BID  C5   C4    single  1.510  0.020  1.510
 BID  C5   H51   single  0.970  0.020  1.090
 BID  C5   H52   single  0.970  0.020  1.090
 BID  C4   O1    double  1.222  0.020  1.222
 BID  C4   C3    single  1.469  0.020  1.469
 BID  C3   C2    double  1.337  0.020  1.337
 BID  C3   H3    single  0.930  0.020  1.080
 BID  C2   C1    single  1.484  0.020  1.484
 BID  C2   H2    single  0.930  0.020  1.080
 BID  C1   H11A  single  0.970  0.020  1.090
 BID  C1   H12   single  0.970  0.020  1.090
 BID  C1   H13   single  0.970  0.020  1.090
 BID  N2   C19   single  1.448  0.020  1.448
 BID  N2   HN2   single  0.860  0.020  1.020
 BID  C19  C20   single  1.520  0.020  1.520
 BID  C19  H191  single  0.970  0.020  1.090
 BID  C19  H192  single  0.970  0.020  1.090
 BID  C20  C21   single  1.524  0.020  1.524
 BID  C20  H201  single  0.970  0.020  1.090
 BID  C20  H202  single  0.970  0.020  1.090
 BID  C21  C22   single  1.520  0.020  1.520
 BID  C21  H211  single  0.970  0.020  1.090
 BID  C21  H212  single  0.970  0.020  1.090
 BID  C22  C23   single  1.529  0.020  1.529
 BID  C22  O6    single  1.423  0.020  1.423
 BID  C22  H22   single  0.970  0.020  1.090
 BID  C23  C24   single  1.524  0.020  1.524
 BID  C23  C25   single  1.529  0.020  1.529
 BID  C23  H23   single  0.970  0.020  1.090
 BID  C24  H241  single  0.970  0.020  1.090
 BID  C24  H242  single  0.970  0.020  1.090
 BID  C24  H243  single  0.970  0.020  1.090
 BID  C25  C26   single  1.522  0.020  1.522
 BID  C25  H251  single  0.970  0.020  1.090
 BID  C25  H252  single  0.970  0.020  1.090
 BID  C26  C27   single  1.525  0.020  1.525
 BID  C26  H261  single  0.970  0.020  1.090
 BID  C26  H262  single  0.970  0.020  1.090
 BID  C27  O6    single  1.405  0.020  1.405
 BID  C27  C28   single  1.526  0.020  1.526
 BID  C27  O7    single  1.406  0.020  1.406
 BID  C28  C29   single  1.525  0.020  1.525
 BID  C28  H281  single  0.970  0.020  1.090
 BID  C28  H282  single  0.970  0.020  1.090
 BID  C29  C30   single  1.526  0.020  1.526
 BID  C29  H291  single  0.970  0.020  1.090
 BID  C29  H292  single  0.970  0.020  1.090
 BID  C30  C31   single  1.520  0.020  1.520
 BID  C30  H301  single  0.970  0.020  1.090
 BID  C30  H302  single  0.970  0.020  1.090
 BID  C31  O7    single  1.423  0.020  1.423
 BID  C31  C32   single  1.518  0.020  1.518
 BID  C31  H31   single  0.970  0.020  1.090
 BID  C32  C33   single  1.525  0.020  1.525
 BID  C32  H321  single  0.970  0.020  1.090
 BID  C32  H322  single  0.970  0.020  1.090
 BID  C33  C34   single  1.534  0.020  1.534
 BID  C33  H331  single  0.970  0.020  1.090
 BID  C33  H332  single  0.970  0.020  1.090
 BID  C34  C35   single  1.528  0.020  1.528
 BID  C34  C36   single  1.501  0.020  1.501
 BID  C34  H34   single  0.970  0.020  1.090
 BID  C35  H351  single  0.970  0.020  1.090
 BID  C35  H352  single  0.970  0.020  1.090
 BID  C35  H353  single  0.970  0.020  1.090
 BID  C36  C37   double  1.334  0.020  1.334
 BID  C36  H36   single  0.930  0.020  1.080
 BID  C37  C38   single  1.500  0.020  1.500
 BID  C37  C39   single  1.515  0.020  1.515
 BID  C38  H381  single  0.970  0.020  1.090
 BID  C38  H382  single  0.970  0.020  1.090
 BID  C38  H383  single  0.970  0.020  1.090
 BID  C39  C40   single  1.525  0.020  1.525
 BID  C39  O8    single  1.417  0.020  1.417
 BID  C39  H39   single  0.970  0.020  1.090
 BID  C40  H401  single  0.970  0.020  1.090
 BID  C40  H402  single  0.970  0.020  1.090
 BID  C40  H403  single  0.970  0.020  1.090
 BID  O8   HO8   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
 BID  N2    C18  C16   115.75  3.000
 BID  N2    C18  O5    122.74  3.000
 BID  C16   C18  O5    121.51  3.000
 BID  H16   C16  C15   108.18  3.000
 BID  H16   C16  C17   108.25  3.000
 BID  C15   C16  C17   112.76  3.000
 BID  H16   C16  C18   109.52  3.000
 BID  C15   C16  C18   108.61  3.000
 BID  C17   C16  C18   109.47  3.000
 BID  H173  C17  H172  107.18  3.000
 BID  H173  C17  H171  108.08  3.000
 BID  H172  C17  H171  107.98  3.000
 BID  H173  C17  C16   110.91  3.000
 BID  H172  C17  C16   111.34  3.000
 BID  H171  C17  C16   111.17  3.000
 BID  H15   C15  C14   108.76  3.000
 BID  H15   C15  O4    105.63  3.000
 BID  C14   C15  O4    111.79  3.000
 BID  H15   C15  C16   108.62  3.000
 BID  C14   C15  C16   110.75  3.000
 BID  O4    C15  C16   111.09  3.000
 BID  HO4   O4   C15   109.51  3.000
 BID  H142  C14  H141  106.79  3.000
 BID  H142  C14  N1    110.20  3.000
 BID  H141  C14  N1    109.62  3.000
 BID  H142  C14  C15   109.90  3.000
 BID  H141  C14  C15   109.70  3.000
 BID  N1    C14  C15   110.55  3.000
 BID  HN1   N1   C13   119.12  3.000
 BID  HN1   N1   C14   117.23  3.000
 BID  C13   N1   C14   122.63  3.000
 BID  C12   C13  O3    121.83  3.000
 BID  C12   C13  N1    115.54  3.000
 BID  O3    C13  N1    122.62  3.000
 BID  H122  C12  H121  106.37  3.000
 BID  H122  C12  C11   108.80  3.000
 BID  H121  C12  C11   112.49  3.000
 BID  H122  C12  C13   108.12  3.000
 BID  H121  C12  C13   111.58  3.000
 BID  C11   C12  C13   109.32  3.000
 BID  H11   C11  O2    104.78  3.000
 BID  H11   C11  C9    107.81  3.000
 BID  O2    C11  C9    111.13  3.000
 BID  H11   C11  C12   106.97  3.000
 BID  O2    C11  C12   110.97  3.000
 BID  C9    C11  C12   114.57  3.000
 BID  H9    C9   C8    107.00  3.000
 BID  H9    C9   C10   107.61  3.000
 BID  C8    C9   C10   112.64  3.000
 BID  H9    C9   C11   105.68  3.000
 BID  C8    C9   C11   111.03  3.000
 BID  C10   C9   C11   112.42  3.000
 BID  H103  C10  H102  107.81  3.000
 BID  H103  C10  H101  107.43  3.000
 BID  H102  C10  H101  107.59  3.000
 BID  H103  C10  C9    112.07  3.000
 BID  H102  C10  C9    111.36  3.000
 BID  H101  C10  C9    110.37  3.000
 BID  H82   C8   H81   106.21  3.000
 BID  H82   C8   C7    110.25  3.000
 BID  H81   C8   C7    109.77  3.000
 BID  H82   C8   C9    109.59  3.000
 BID  H81   C8   C9    110.44  3.000
 BID  C7    C8   C9    110.51  3.000
 BID  H72   C7   H71   107.32  3.000
 BID  H72   C7   C6    109.60  3.000
 BID  H71   C7   C6    109.30  3.000
 BID  H72   C7   C8    109.99  3.000
 BID  H71   C7   C8    110.73  3.000
 BID  C6    C7   C8    109.86  3.000
 BID  C6    O2   C11   116.00  3.000
 BID  H6    C6   C5    108.03  3.000
 BID  H6    C6   O2    110.69  3.000
 BID  C5    C6   O2    106.71  3.000
 BID  H6    C6   C7    107.74  3.000
 BID  C5    C6   C7    112.38  3.000
 BID  O2    C6   C7    111.26  3.000
 BID  H52   C5   H51   108.21  3.000
 BID  H52   C5   C4    111.23  3.000
 BID  H51   C5   C4    108.59  3.000
 BID  H52   C5   C6    109.23  3.000
 BID  H51   C5   C6    108.42  3.000
 BID  C4    C5   C6    111.07  3.000
 BID  C3    C4   O1    122.47  3.000
 BID  C3    C4   C5    117.66  3.000
 BID  O1    C4   C5    119.86  3.000
 BID  H3    C3   C2    120.41  3.000
 BID  H3    C3   C4    117.44  3.000
 BID  C2    C3   C4    122.15  3.000
 BID  H2    C2   C1    116.18  3.000
 BID  H2    C2   C3    118.72  3.000
 BID  C1    C2   C3    125.09  3.000
 BID  H13   C1   H12   108.85  3.000
 BID  H13   C1   H11A  106.13  3.000
 BID  H12   C1   H11A  108.58  3.000
 BID  H13   C1   C2    110.58  3.000
 BID  H12   C1   C2    112.42  3.000
 BID  H11A  C1   C2    110.07  3.000
 BID  HN2   N2   C19   117.90  3.000
 BID  HN2   N2   C18   118.75  3.000
 BID  C19   N2   C18   123.11  3.000
 BID  H192  C19  H191  106.81  3.000
 BID  H192  C19  C20   110.02  3.000
 BID  H191  C19  C20   109.72  3.000
 BID  H192  C19  N2    110.05  3.000
 BID  H191  C19  N2    109.62  3.000
 BID  C20   C19  N2    110.55  3.000
 BID  H202  C20  H201  106.80  3.000
 BID  H202  C20  C21   110.43  3.000
 BID  H201  C20  C21   109.16  3.000
 BID  H202  C20  C19   109.43  3.000
 BID  H201  C20  C19   109.34  3.000
 BID  C21   C20  C19   111.55  3.000
 BID  H212  C21  H211  106.41  3.000
 BID  H212  C21  C22   108.78  3.000
 BID  H211  C21  C22   109.31  3.000
 BID  H212  C21  C20   108.70  3.000
 BID  H211  C21  C20   110.34  3.000
 BID  C22   C21  C20   113.07  3.000
 BID  H22   C22  O6    109.94  3.000
 BID  H22   C22  C23   107.73  3.000
 BID  O6    C22  C23   110.65  3.000
 BID  H22   C22  C21   108.05  3.000
 BID  O6    C22  C21   106.22  3.000
 BID  C23   C22  C21   114.19  3.000
 BID  H23   C23  C25   108.43  3.000
 BID  H23   C23  C24   108.74  3.000
 BID  C25   C23  C24   110.25  3.000
 BID  H23   C23  C22   107.92  3.000
 BID  C25   C23  C22   109.03  3.000
 BID  C24   C23  C22   112.37  3.000
 BID  H243  C24  H242  107.82  3.000
 BID  H243  C24  H241  107.35  3.000
 BID  H242  C24  H241  107.30  3.000
 BID  H243  C24  C23   111.00  3.000
 BID  H242  C24  C23   112.76  3.000
 BID  H241  C24  C23   110.39  3.000
 BID  H252  C25  H251  106.30  3.000
 BID  H252  C25  C26   109.99  3.000
 BID  H251  C25  C26   109.96  3.000
 BID  H252  C25  C23   109.69  3.000
 BID  H251  C25  C23   109.04  3.000
 BID  C26   C25  C23   111.71  3.000
 BID  H262  C26  H261  106.90  3.000
 BID  H262  C26  C27   107.98  3.000
 BID  H261  C26  C27   109.82  3.000
 BID  H262  C26  C25   109.76  3.000
 BID  H261  C26  C25   111.03  3.000
 BID  C27   C26  C25   111.22  3.000
 BID  O7    C27  C28   110.37  3.000
 BID  O7    C27  O6    110.89  3.000
 BID  C28   C27  O6    106.84  3.000
 BID  O7    C27  C26   106.63  3.000
 BID  C28   C27  C26   112.23  3.000
 BID  O6    C27  C26   109.94  3.000
 BID  C27   O6   C22   116.41  3.000
 BID  H282  C28  H281  106.76  3.000
 BID  H282  C28  C29   109.39  3.000
 BID  H281  C28  C29   111.10  3.000
 BID  H282  C28  C27   107.71  3.000
 BID  H281  C28  C27   109.63  3.000
 BID  C29   C28  C27   112.05  3.000
 BID  H292  C29  H291  106.57  3.000
 BID  H292  C29  C30   110.55  3.000
 BID  H291  C29  C30   109.46  3.000
 BID  H292  C29  C28   109.72  3.000
 BID  H291  C29  C28   110.09  3.000
 BID  C30   C29  C28   110.38  3.000
 BID  H302  C30  H301  107.05  3.000
 BID  H302  C30  C31   109.52  3.000
 BID  H301  C30  C31   109.55  3.000
 BID  H302  C30  C29   110.16  3.000
 BID  H301  C30  C29   110.71  3.000
 BID  C31   C30  C29   109.80  3.000
 BID  H31   C31  C32   107.53  3.000
 BID  H31   C31  O7    109.79  3.000
 BID  C32   C31  O7    107.17  3.000
 BID  H31   C31  C30   108.08  3.000
 BID  C32   C31  C30   114.31  3.000
 BID  O7    C31  C30   109.89  3.000
 BID  C31   O7   C27   116.06  3.000
 BID  H322  C32  H321  106.45  3.000
 BID  H322  C32  C33   110.24  3.000
 BID  H321  C32  C33   110.33  3.000
 BID  H322  C32  C31   109.96  3.000
 BID  H321  C32  C31   107.69  3.000
 BID  C33   C32  C31   111.99  3.000
 BID  H332  C33  H331  105.95  3.000
 BID  H332  C33  C34   108.94  3.000
 BID  H331  C33  C34   108.07  3.000
 BID  H332  C33  C32   109.05  3.000
 BID  H331  C33  C32   109.19  3.000
 BID  C34   C33  C32   115.23  3.000
 BID  H34   C34  C36   109.86  3.000
 BID  H34   C34  C35   108.17  3.000
 BID  C36   C34  C35   110.58  3.000
 BID  H34   C34  C33   107.67  3.000
 BID  C36   C34  C33   108.11  3.000
 BID  C35   C34  C33   112.40  3.000
 BID  H353  C35  H352  107.72  3.000
 BID  H353  C35  H351  107.66  3.000
 BID  H352  C35  H351  107.44  3.000
 BID  H353  C35  C34   110.95  3.000
 BID  H352  C35  C34   111.18  3.000
 BID  H351  C35  C34   111.70  3.000
 BID  H36   C36  C37   117.21  3.000
 BID  H36   C36  C34   114.22  3.000
 BID  C37   C36  C34   128.42  3.000
 BID  C39   C37  C38   116.23  3.000
 BID  C39   C37  C36   119.04  3.000
 BID  C38   C37  C36   124.66  3.000
 BID  H383  C38  H382  106.68  3.000
 BID  H383  C38  H381  107.14  3.000
 BID  H382  C38  H381  107.24  3.000
 BID  H383  C38  C37   111.41  3.000
 BID  H382  C38  C37   111.30  3.000
 BID  H381  C38  C37   112.75  3.000
 BID  H39   C39  O8    105.36  3.000
 BID  H39   C39  C40   107.95  3.000
 BID  O8    C39  C40   111.49  3.000
 BID  H39   C39  C37   107.81  3.000
 BID  O8    C39  C37   112.39  3.000
 BID  C40   C39  C37   111.49  3.000
 BID  H403  C40  H402  107.84  3.000
 BID  H403  C40  H401  107.57  3.000
 BID  H402  C40  H401  107.95  3.000
 BID  H403  C40  C39   111.98  3.000
 BID  H402  C40  C39   110.84  3.000
 BID  H401  C40  C39   110.51  3.000
 BID  HO8   O8   C39   108.53  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
 BID  CONST_01  C19   N2   C18  O5      0.00   0.0  0
 BID  CONST_02  C19   N2   C18  C16   180.00   0.0  0
 BID  CONST_03  O3    C13  N1   C14     0.00   0.0  0
 BID  CONST_04  C12   C13  N1   C14   180.00   0.0  0
 BID  CONST_05  HN2   N2   C18  O5    180.00   0.0  0
 BID  CONST_06  HN1   N1   C13  O3    180.00   0.0  0
 BID  Var_01    C6    C7   C8   C9    -53.77  30.0  1
 BID  Var_02    C27   C26  C25  C23   -51.93  30.0  1
 BID  Var_03    C30   C29  C28  C27   -50.74  30.0  1
 BID  Var_04    C31   C30  C29  C28    53.16  30.0  1
 BID  Var_05    C11   C12  C13  N1    117.30  30.0  3
 BID  Var_06    O1    C4   C5   C6    -84.01  30.0  3
 BID  Var_07    C22   C21  C20  C19   178.69  30.0  3
 BID  Var_08    C34   C33  C32  C31  -178.87  30.0  3
 BID  Var_09    C1    C2   C3   C4    179.64   0.0  2
 BID  Var_10    C38   C37  C36  C34    -3.82   0.0  2
 BID  Var_11    C20   C19  N2   C18  -174.93  30.0  3
 BID  Var_12    C13   N1   C14  C15  -171.72  30.0  3
 BID  Var_13    C2    C3   C4   C5    171.77  30.0  2
 BID  Var_14    C21   C20  C19  N2   -177.04  30.0  3
 BID  Var_15    H11A  C1   C2   C3   -120.75  30.0  3
 BID  Var_16    H381  C38  C37  C36    -9.95  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
 BID  chir_01  C16  C18  C17  C15  negativ
 BID  chir_02  C15  O4   C16  C14  positiv
 BID  chir_03  C11  O2   C12  C9   negativ
 BID  chir_04  C9   C8   C10  C11  positiv
 BID  chir_05  C6   O2   C7   C5   positiv
 BID  chir_06  C22  C21  C23  O6   positiv
 BID  chir_07  C23  C25  C24  C22  positiv
 BID  chir_08  C27  O7   C26  C28  negativ
 BID  chir_09  C31  O7   C30  C32  negativ
 BID  chir_10  C34  C33  C35  C36  positiv
 BID  chir_11  C39  O8   C40  C37  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
 BID  plan-1  O5   0.020
 BID  plan-1  C18  0.020
 BID  plan-1  C16  0.020
 BID  plan-1  N2   0.020
 BID  plan-1  C19  0.020
 BID  plan-1  HN2  0.020
 BID  plan-2  C34  0.020
 BID  plan-2  C36  0.020
 BID  plan-2  C37  0.020
 BID  plan-2  C38  0.020
 BID  plan-2  C39  0.020
 BID  plan-2  H36  0.020
 BID  plan-3  C14  0.020
 BID  plan-3  N1   0.020
 BID  plan-3  C13  0.020
 BID  plan-3  O3   0.020
 BID  plan-3  C12  0.020
 BID  plan-3  HN1  0.020
 BID  plan-4  C5   0.020
 BID  plan-4  C4   0.020
 BID  plan-4  O1   0.020
 BID  plan-4  C3   0.020
 BID  plan-5  C4   0.020
 BID  plan-5  C3   0.020
 BID  plan-5  C2   0.020
 BID  plan-5  C1   0.020
 BID  plan-5  H3   0.020
 BID  plan-5  H2   0.020

