# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 23:39:07 2020
#   Inital geometry file: a 235 line input string
#   Ligand name: (2S)-({N-[(2R,3S,9S)-9-cyclohexyl-3,6-bis(cyclopropylmethyl)-2-hydroxy-14-methyl-5,8,11-trioxo-12-oxa-4,6,7,10-tetraazapentadecan-1-oyl]glycyl}amino)(phenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COC(=O)N[C@@H](C1CCCCC1)C(=O)NN(CC2CC2)C(=O)N[C@@H](CC3CC3)[C@@H](O)C(=O)NCC(=O)N[C@H](C(O)=O)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
 BN6  BN6  '(2S)-({N-[(2R,3S,9S)-9-cyclohexyl-3,6-bis(cyclopropylmethyl)-2-hydroxy-14-methyl-5,8,11-trioxo-12-oxa-4,6,7,10-tetraazapentadecan-1-oyl]glycyl}amino)(phenyl)ethanoic acid'  ligand  101  50  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BN6
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
 BN6  C1    C  C      0   0.792   5.0734   -2.0222  -3.5937
 BN6  O2    O  O      0  -0.535   5.9683   -2.6772  -4.1099
 BN6  O3    O  O2     0  -0.471   4.9994   -0.6998  -3.6173
 BN6  C4    C  CH2    0  -0.162   6.0565    0.0345  -4.2464
 BN6  C5    C  CH1    0  -0.285   5.6147    1.4776  -4.4062
 BN6  C6    C  CH3    0  -0.653   5.2966    2.1379  -3.0693
 BN6  C7    C  CH3    0  -0.662   6.7111    2.2391  -5.1458
 BN6  N8    N  NH1    0  -0.665   4.0443   -2.5679  -2.9257
 BN6  C9    C  CH1    0  -0.161   3.8347   -3.9983  -2.8904
 BN6  C10   C  CH1    0  -0.267   2.7987   -4.3570  -1.8212
 BN6  C11   C  CH2    0  -0.449   2.5142   -5.8602  -1.8240
 BN6  C12   C  CH2    0  -0.415   3.2641   -3.9061  -0.4348
 BN6  C13   C  CH2    0  -0.427   1.5272   -6.2565  -0.7310
 BN6  C14   C  CH2    0  -0.433   2.2659   -4.2989   0.6495
 BN6  C15   C  CH2    0  -0.432   1.9953   -5.7983   0.6440
 BN6  C16   C  C      0   0.541   3.3755   -4.4425  -4.2811
 BN6  O17   O  O      0  -0.444   2.3812   -3.9853  -4.8062
 BN6  N18   N  NH1    0  -0.525   4.1921   -5.3390  -4.8829
 BN6  C20   C  C      0   0.800   4.5375   -5.1196  -7.2139
 BN6  O21   O  O      0  -0.543   4.2938   -5.4613  -8.3619
 BN6  C22   C  CH2    0  -0.274   3.0399   -6.8895  -6.3546
 BN6  C23   C  CH1    0  -0.291   3.0864   -7.8780  -5.2231
 BN6  C24   C  CH2    0  -0.479   3.0684   -9.3460  -5.5304
 BN6  C25   C  CH2    0  -0.503   4.3208   -8.7001  -5.0271
 BN6  N26   N  NH1    0  -0.708   5.3612   -4.0969  -6.8919
 BN6  C27   C  CH1    0  -0.107   6.0352   -3.2950  -7.8855
 BN6  C28   C  CH2    0  -0.415   5.3420   -1.9523  -8.1295
 BN6  C29   C  CH1    0  -0.226   3.9900   -2.0914  -8.7774
 BN6  C30   C  CH2    0  -0.500   2.9756   -0.9974  -8.6282
 BN6  C31   C  CH2    0  -0.480   2.7600   -2.3216  -7.9586
 BN6  O32   O  OH1    0  -0.664   7.7236   -2.1719  -6.4793
 BN6  C33   C  CH1    0  -0.101   7.5150   -3.0945  -7.5064
 BN6  C37   C  C      0   0.540   8.0530   -7.5207  -7.2296
 BN6  N40   N  NH1    0  -0.651   8.7506   -8.4883  -6.6216
 BN6  C41   C  CH1    0  -0.261   8.1655   -9.5510  -5.8504
 BN6  C42   C  CR6    0   0.142   7.4105  -10.5559  -6.6884
 BN6  C43   C  CR16   0  -0.304   7.7764  -10.8276  -8.0032
 BN6  C44   C  CR16   0  -0.279   6.3565  -11.2723  -6.1277
 BN6  C45   C  CR16   0  -0.245   7.1008  -11.7907  -8.7429
 BN6  C46   C  CR16   0  -0.247   5.6774  -12.2319  -6.8645
 BN6  C47   C  CR16   0  -0.276   6.0486  -12.4978  -8.1769
 BN6  C48   C  C      0   0.427   9.2917  -10.2943  -5.0644
 BN6  O49   O  OC    -1  -0.589  10.4640   -9.9666  -5.3255
 BN6  O50   O  O      0  -0.584   8.8993  -11.1509  -4.2596
 BN6  N19   N  NT     0  -0.351   3.9670   -5.7830  -6.1485
 BN6  C36   C  CH2    0  -0.422   8.9220   -6.5650  -8.0423
 BN6  O38   O  O      0  -0.457   6.8388   -7.4221  -7.1933
 BN6  C39   C  C      0   0.532   8.1638   -4.4392  -7.1691
 BN6  H41A  H  HCH2   0   0.239   6.2895   -0.3981  -5.2215
 BN6  H42   H  HCH2   0   0.233   6.9573   -0.0228  -3.6270
 BN6  H5    H  HCH1   0   0.232   4.7137    1.4875  -5.0297
 BN6  H61   H  HCH3   0   0.231   5.0289    3.1856  -3.2123
 BN6  H62   H  HCH3   0   0.217   6.1639    2.1055  -2.4059
 BN6  H63   H  HCH3   0   0.234   4.4648    1.6544  -2.5574
 BN6  H71   H  HCH3   0   0.239   6.3955    3.2615  -5.3536
 BN6  H72   H  HCH3   0   0.230   6.9574    1.7689  -6.0993
 BN6  H73   H  HCH3   0   0.222   7.6271    2.2893  -4.5528
 BN6  HN8   H  HNH1   0   0.411   3.2916   -1.9680  -2.6227
 BN6  H9    H  HCH1   0   0.277   4.7796   -4.4851  -2.6286
 BN6  H10   H  HCH1   0   0.238   1.8647   -3.8345  -2.0671
 BN6  H111  H  HCH2   0   0.218   3.4548   -6.4062  -1.6862
 BN6  H112  H  HCH2   0   0.246   2.1118   -6.1719  -2.7914
 BN6  H121  H  HCH2   0   0.237   3.4208   -2.8256  -0.4119
 BN6  H122  H  HCH2   0   0.217   4.2355   -4.3661  -0.2190
 BN6  H131  H  HCH2   0   0.232   1.3814   -7.3388  -0.7459
 BN6  H132  H  HCH2   0   0.214   0.5519   -5.8095  -0.9503
 BN6  H141  H  HCH2   0   0.212   1.3264   -3.7592   0.4884
 BN6  H142  H  HCH2   0   0.231   2.6407   -3.9818   1.6253
 BN6  H151  H  HCH2   0   0.229   1.2502   -6.0529   1.4016
 BN6  H152  H  HCH2   0   0.211   2.9116   -6.3341   0.9151
 BN6  HN18  H  HNH1   0   0.411   4.9794   -5.7295  -4.3841
 BN6  H221  H  HCH2   0   0.234   2.0197   -6.5165  -6.4889
 BN6  H222  H  HCH2   0   0.248   3.3288   -7.3784  -7.2826
 BN6  H23   H  HCH1   0   0.266   2.5572   -7.5852  -4.3233
 BN6  H241  H  HCH2   0   0.241   3.0393   -9.6547  -6.5684
 BN6  H242  H  HCH2   0   0.246   2.5185   -9.9950  -4.8612
 BN6  H251  H  HCH2   0   0.241   4.6377   -8.9131  -4.0136
 BN6  H252  H  HCH2   0   0.280   5.1295   -8.5490  -5.7316
 BN6  HN26  H  HNH1   0   0.399   5.4569   -3.8253  -5.9257
 BN6  H27   H  HCH1   0   0.258   6.0173   -3.8627  -8.8178
 BN6  H281  H  HCH2   0   0.232   5.9860   -1.3394  -8.7685
 BN6  H282  H  HCH2   0   0.214   5.2480   -1.4097  -7.1835
 BN6  H29   H  HCH1   0   0.244   4.0096   -2.5858  -9.7440
 BN6  H301  H  HCH2   0   0.244   2.3602   -0.7443  -9.4823
 BN6  H302  H  HCH2   0   0.232   3.2346   -0.1486  -8.0055
 BN6  H311  H  HCH2   0   0.245   2.8629   -2.3787  -6.8830
 BN6  H312  H  HCH2   0   0.238   1.9991   -2.9785  -8.3601
 BN6  HO32  H  HOH1   0   0.449   7.3349   -2.4894  -5.6524
 BN6  H33   H  HCH1   0   0.269   8.0169   -2.6819  -8.3880
 BN6  HN40  H  HNH1   0   0.387   9.7614   -8.4836  -6.6310
 BN6  H41   H  HCH1   0   0.260   7.4743   -9.1289  -5.1128
 BN6  H43   H  HCR6   0   0.237   8.5900  -10.2784  -8.4613
 BN6  H44   H  HCR6   0   0.235   6.0518  -11.0662  -5.1097
 BN6  H45   H  HCR6   0   0.248   7.3972  -11.9863  -9.7658
 BN6  H46   H  HCR6   0   0.246   4.8535  -12.7705  -6.4134
 BN6  H47   H  HCR6   0   0.248   5.5193  -13.2443  -8.7550
 BN6  HN35  H  HNH1   0   0.406   7.9967   -5.0059  -9.1191
 BN6  H361  H  HCH2   0   0.262   9.9155   -6.4783  -7.5958
 BN6  H362  H  HCH2   0   0.295   9.0616   -6.9969  -9.0345
 BN6  O34   O  O      0  -0.481   8.5201   -4.7187  -6.0361
 BN6  N35   N  NH1    0  -0.620   8.3288   -5.2708  -8.2072

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
 BN6  C1   N8    single    1.343  0.020  1.343
 BN6  C1   O3    single    1.325  0.020  1.325
 BN6  C1   O2    double    1.223  0.020  1.223
 BN6  O3   C4    single    1.433  0.020  1.433
 BN6  C4   C5    single    1.518  0.020  1.518
 BN6  C4   H41A  single    0.970  0.020  1.090
 BN6  C4   H42   single    0.970  0.020  1.090
 BN6  C5   C6    single    1.525  0.020  1.525
 BN6  C5   C7    single    1.526  0.020  1.526
 BN6  C5   H5    single    0.970  0.020  1.090
 BN6  C6   H61   single    0.970  0.020  1.090
 BN6  C6   H62   single    0.970  0.020  1.090
 BN6  C6   H63   single    0.970  0.020  1.090
 BN6  C7   H71   single    0.970  0.020  1.090
 BN6  C7   H72   single    0.970  0.020  1.090
 BN6  C7   H73   single    0.970  0.020  1.090
 BN6  N8   C9    single    1.446  0.020  1.446
 BN6  N8   HN8   single    0.860  0.020  1.020
 BN6  C9   C10   single    1.531  0.020  1.531
 BN6  C9   C16   single    1.530  0.020  1.530
 BN6  C9   H9    single    0.970  0.020  1.090
 BN6  C10  C12   single    1.530  0.020  1.530
 BN6  C10  C11   single    1.530  0.020  1.530
 BN6  C10  H10   single    0.970  0.020  1.090
 BN6  C11  C13   single    1.525  0.020  1.525
 BN6  C11  H111  single    0.970  0.020  1.090
 BN6  C11  H112  single    0.970  0.020  1.090
 BN6  C12  C14   single    1.525  0.020  1.525
 BN6  C12  H121  single    0.970  0.020  1.090
 BN6  C12  H122  single    0.970  0.020  1.090
 BN6  C13  C15   single    1.523  0.020  1.523
 BN6  C13  H131  single    0.970  0.020  1.090
 BN6  C13  H132  single    0.970  0.020  1.090
 BN6  C14  C15   single    1.524  0.020  1.524
 BN6  C14  H141  single    0.970  0.020  1.090
 BN6  C14  H142  single    0.970  0.020  1.090
 BN6  C15  H151  single    0.970  0.020  1.090
 BN6  C15  H152  single    0.970  0.020  1.090
 BN6  C16  O17   double    1.214  0.020  1.214
 BN6  C16  N18   single    1.354  0.020  1.354
 BN6  N18  N19   single    1.360  0.020  1.360
 BN6  N18  HN18  single    0.860  0.020  1.020
 BN6  C20  O21   double    1.222  0.020  1.222
 BN6  C20  N19   single    1.379  0.020  1.379
 BN6  C20  N26   single    1.352  0.020  1.352
 BN6  C22  N19   single    1.458  0.020  1.458
 BN6  C22  C23   single    1.503  0.020  1.503
 BN6  C22  H221  single    0.970  0.020  1.090
 BN6  C22  H222  single    0.970  0.020  1.090
 BN6  C23  C24   single    1.500  0.020  1.500
 BN6  C23  C25   single    1.496  0.020  1.496
 BN6  C23  H23   single    0.970  0.020  1.090
 BN6  C24  C25   single    1.496  0.020  1.496
 BN6  C24  H241  single    0.970  0.020  1.090
 BN6  C24  H242  single    0.970  0.020  1.090
 BN6  C25  H251  single    0.970  0.020  1.090
 BN6  C25  H252  single    0.970  0.020  1.090
 BN6  N26  C27   single    1.444  0.020  1.444
 BN6  N26  HN26  single    0.860  0.020  1.020
 BN6  C27  C28   single    1.531  0.020  1.531
 BN6  C27  C33   single    1.541  0.020  1.541
 BN6  C27  H27   single    0.970  0.020  1.090
 BN6  C28  C29   single    1.506  0.020  1.506
 BN6  C28  H281  single    0.970  0.020  1.090
 BN6  C28  H282  single    0.970  0.020  1.090
 BN6  C29  C30   single    1.499  0.020  1.499
 BN6  C29  C31   single    1.495  0.020  1.495
 BN6  C29  H29   single    0.970  0.020  1.090
 BN6  C30  C31   single    1.499  0.020  1.499
 BN6  C30  H301  single    0.970  0.020  1.090
 BN6  C30  H302  single    0.970  0.020  1.090
 BN6  C31  H311  single    0.970  0.020  1.090
 BN6  C31  H312  single    0.970  0.020  1.090
 BN6  O32  C33   single    1.396  0.020  1.396
 BN6  O32  HO32  single    0.850  0.020  0.980
 BN6  C33  C39   single    1.531  0.020  1.531
 BN6  C33  H33   single    0.970  0.020  1.090
 BN6  O34  C39   double    1.220  0.020  1.220
 BN6  C37  O38   double    1.219  0.020  1.219
 BN6  C37  N40   single    1.339  0.020  1.339
 BN6  C37  C36   single    1.526  0.020  1.526
 BN6  N40  C41   single    1.438  0.020  1.438
 BN6  N40  HN40  single    0.860  0.020  1.020
 BN6  C41  C42   single    1.511  0.020  1.511
 BN6  C41  C48   single    1.562  0.020  1.562
 BN6  C41  H41   single    0.970  0.020  1.090
 BN6  C42  C44   aromatic  1.392  0.020  1.392
 BN6  C42  C43   aromatic  1.392  0.020  1.392
 BN6  C43  C45   aromatic  1.390  0.020  1.390
 BN6  C43  H43   single    0.930  0.020  1.080
 BN6  C44  C46   aromatic  1.387  0.020  1.387
 BN6  C44  H44   single    0.930  0.020  1.080
 BN6  C45  C47   aromatic  1.388  0.020  1.388
 BN6  C45  H45   single    0.930  0.020  1.080
 BN6  C46  C47   aromatic  1.390  0.020  1.390
 BN6  C46  H46   single    0.930  0.020  1.080
 BN6  C47  H47   single    0.930  0.020  1.080
 BN6  C48  O50   deloc     1.239  0.020  1.239
 BN6  C48  O49   deloc     1.245  0.020  1.245
 BN6  N35  C36   single    1.433  0.020  1.433
 BN6  N35  C39   single    1.340  0.020  1.340
 BN6  N35  HN35  single    0.860  0.020  1.020
 BN6  C36  H361  single    0.970  0.020  1.090
 BN6  C36  H362  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
 BN6  N8    C1   O3    111.82  3.000
 BN6  O3    C1   O2    124.61  3.000
 BN6  N8    C1   O2    123.57  3.000
 BN6  C4    O3   C1    118.57  3.000
 BN6  H42   C4   H41A  108.00  3.000
 BN6  H42   C4   C5    110.42  3.000
 BN6  H41A  C4   C5    110.18  3.000
 BN6  H42   C4   O3    109.38  3.000
 BN6  H41A  C4   O3    110.27  3.000
 BN6  C5    C4   O3    108.59  3.000
 BN6  H5    C5   C7    108.09  3.000
 BN6  H5    C5   C6    108.88  3.000
 BN6  C7    C5   C6    111.02  3.000
 BN6  H5    C5   C4    107.93  3.000
 BN6  C7    C5   C4    108.44  3.000
 BN6  C6    C5   C4    112.35  3.000
 BN6  H63   C6   H62   107.92  3.000
 BN6  H63   C6   H61   107.48  3.000
 BN6  H62   C6   H61   107.63  3.000
 BN6  H63   C6   C5    112.27  3.000
 BN6  H62   C6   C5    110.73  3.000
 BN6  H61   C6   C5    110.62  3.000
 BN6  H73   C7   H72   107.76  3.000
 BN6  H73   C7   H71   107.65  3.000
 BN6  H72   C7   H71   107.63  3.000
 BN6  H73   C7   C5    111.24  3.000
 BN6  H72   C7   C5    111.75  3.000
 BN6  H71   C7   C5    110.63  3.000
 BN6  HN8   N8   C9    118.21  3.000
 BN6  HN8   N8   C1    118.65  3.000
 BN6  C9    N8   C1    121.68  3.000
 BN6  H9    C9   C16   110.32  3.000
 BN6  H9    C9   C10   108.23  3.000
 BN6  C16   C9   C10   111.31  3.000
 BN6  H9    C9   N8    108.70  3.000
 BN6  C16   C9   N8    107.96  3.000
 BN6  C10   C9   N8    110.29  3.000
 BN6  H10   C10  C12   108.75  3.000
 BN6  H10   C10  C11   107.99  3.000
 BN6  C12   C10  C11   110.35  3.000
 BN6  H10   C10  C9    107.92  3.000
 BN6  C11   C10  C9    110.77  3.000
 BN6  C12   C10  C9    110.96  3.000
 BN6  H112  C11  H111  106.57  3.000
 BN6  H112  C11  C13   108.78  3.000
 BN6  H111  C11  C13   109.61  3.000
 BN6  H112  C11  C10   110.51  3.000
 BN6  H111  C11  C10   109.24  3.000
 BN6  C13   C11  C10   111.98  3.000
 BN6  H122  C12  H121  106.49  3.000
 BN6  H122  C12  C14   109.39  3.000
 BN6  H121  C12  C14   109.50  3.000
 BN6  H122  C12  C10   108.92  3.000
 BN6  H121  C12  C10   110.74  3.000
 BN6  C14   C12  C10   111.66  3.000
 BN6  H132  C13  H131  106.43  3.000
 BN6  H132  C13  C15   109.38  3.000
 BN6  H131  C13  C15   110.58  3.000
 BN6  H132  C13  C11   109.07  3.000
 BN6  H131  C13  C11   109.52  3.000
 BN6  C15   C13  C11   111.71  3.000
 BN6  H142  C14  H141  106.42  3.000
 BN6  H142  C14  C15   110.47  3.000
 BN6  H141  C14  C15   109.39  3.000
 BN6  H142  C14  C12   109.62  3.000
 BN6  H141  C14  C12   109.27  3.000
 BN6  C15   C14  C12   111.53  3.000
 BN6  H152  C15  H151  106.55  3.000
 BN6  H152  C15  C14   109.39  3.000
 BN6  H151  C15  C14   110.36  3.000
 BN6  H152  C15  C13   109.47  3.000
 BN6  H151  C15  C13   110.26  3.000
 BN6  C14   C15  C13   110.72  3.000
 BN6  N18   C16  O17   123.45  3.000
 BN6  N18   C16  C9    114.53  3.000
 BN6  O17   C16  C9    121.98  3.000
 BN6  HN18  N18  N19   117.52  3.000
 BN6  HN18  N18  C16   120.43  3.000
 BN6  N19   N18  C16   122.01  3.000
 BN6  N19   C20  N26   115.60  3.000
 BN6  N26   C20  O21   123.82  3.000
 BN6  N19   C20  O21   120.58  3.000
 BN6  H222  C22  H221  107.21  3.000
 BN6  H222  C22  N19   107.02  3.000
 BN6  H221  C22  N19   110.57  3.000
 BN6  H222  C22  C23   109.78  3.000
 BN6  H221  C22  C23   110.20  3.000
 BN6  N19   C22  C23   111.90  3.000
 BN6  H23   C23  C25   116.26  3.000
 BN6  H23   C23  C24   115.37  3.000
 BN6  C25   C23  C24    59.93  3.000
 BN6  H23   C23  C22   115.59  3.000
 BN6  C25   C23  C22   119.05  3.000
 BN6  C24   C23  C22   119.27  3.000
 BN6  H242  C24  H241  114.08  3.000
 BN6  H242  C24  C25   118.43  3.000
 BN6  H241  C24  C25   117.89  3.000
 BN6  H242  C24  C23   117.79  3.000
 BN6  H241  C24  C23   118.40  3.000
 BN6  C25   C24  C23    59.90  3.000
 BN6  H252  C25  H251  114.69  3.000
 BN6  H252  C25  C24   117.80  3.000
 BN6  H251  C25  C24   118.35  3.000
 BN6  H252  C25  C23   117.01  3.000
 BN6  H251  C25  C23   118.17  3.000
 BN6  C24   C25  C23    60.17  3.000
 BN6  HN26  N26  C27   117.75  3.000
 BN6  HN26  N26  C20   119.33  3.000
 BN6  C27   N26  C20   122.72  3.000
 BN6  H27   C27  C33   107.07  3.000
 BN6  H27   C27  C28   108.22  3.000
 BN6  C33   C27  C28   111.10  3.000
 BN6  H27   C27  N26   106.93  3.000
 BN6  C33   C27  N26   110.57  3.000
 BN6  C28   C27  N26   112.67  3.000
 BN6  H282  C28  H281  106.10  3.000
 BN6  H282  C28  C29   109.91  3.000
 BN6  H281  C28  C29   109.19  3.000
 BN6  H282  C28  C27   109.63  3.000
 BN6  H281  C28  C27   108.53  3.000
 BN6  C29   C28  C27   113.22  3.000
 BN6  H29   C29  C31   115.60  3.000
 BN6  H29   C29  C30   115.66  3.000
 BN6  C31   C29  C30    60.09  3.000
 BN6  H29   C29  C28   114.13  3.000
 BN6  C31   C29  C28   121.15  3.000
 BN6  C30   C29  C28   119.82  3.000
 BN6  H302  C30  H301  113.94  3.000
 BN6  H302  C30  C31   117.99  3.000
 BN6  H301  C30  C31   118.49  3.000
 BN6  H302  C30  C29   117.83  3.000
 BN6  H301  C30  C29   118.47  3.000
 BN6  C31   C30  C29    59.83  3.000
 BN6  H312  C31  H311  113.80  3.000
 BN6  H312  C31  C30   118.12  3.000
 BN6  H311  C31  C30   118.48  3.000
 BN6  H312  C31  C29   117.94  3.000
 BN6  H311  C31  C29   118.31  3.000
 BN6  C30   C31  C29    60.08  3.000
 BN6  HO32  O32  C33   110.60  3.000
 BN6  H33   C33  C39   108.30  3.000
 BN6  H33   C33  O32   105.95  3.000
 BN6  C39   C33  O32   110.79  3.000
 BN6  H33   C33  C27   106.93  3.000
 BN6  C39   C33  C27   110.30  3.000
 BN6  O32   C33  C27   114.24  3.000
 BN6  O38   C37  C36   122.17  3.000
 BN6  C36   C37  N40   113.43  3.000
 BN6  O38   C37  N40   124.34  3.000
 BN6  HN40  N40  C41   114.54  3.000
 BN6  HN40  N40  C37   120.90  3.000
 BN6  C41   N40  C37   124.46  3.000
 BN6  H41   C41  C48   107.43  3.000
 BN6  H41   C41  C42   108.33  3.000
 BN6  C48   C41  C42   108.85  3.000
 BN6  H41   C41  N40   109.46  3.000
 BN6  C48   C41  N40   109.17  3.000
 BN6  C42   C41  N40   113.43  3.000
 BN6  C44   C42  C43   118.63  3.000
 BN6  C43   C42  C41   121.50  3.000
 BN6  C44   C42  C41   119.82  3.000
 BN6  H43   C43  C45   119.43  3.000
 BN6  H43   C43  C42   119.88  3.000
 BN6  C45   C43  C42   120.69  3.000
 BN6  H44   C44  C46   119.56  3.000
 BN6  H44   C44  C42   119.60  3.000
 BN6  C46   C44  C42   120.84  3.000
 BN6  H45   C45  C47   120.04  3.000
 BN6  H45   C45  C43   119.67  3.000
 BN6  C47   C45  C43   120.29  3.000
 BN6  H46   C46  C47   120.10  3.000
 BN6  H46   C46  C44   119.69  3.000
 BN6  C47   C46  C44   120.21  3.000
 BN6  H47   C47  C46   120.38  3.000
 BN6  H47   C47  C45   120.27  3.000
 BN6  C46   C47  C45   119.34  3.000
 BN6  O50   C48  O49   128.06  3.000
 BN6  O49   C48  C41   116.63  3.000
 BN6  O50   C48  C41   115.31  3.000
 BN6  C22   N19  C20   121.27  3.000
 BN6  C22   N19  N18   118.98  3.000
 BN6  C20   N19  N18   119.57  3.000
 BN6  H362  C36  H361  106.65  3.000
 BN6  H362  C36  N35   107.81  3.000
 BN6  H361  C36  N35   110.59  3.000
 BN6  H362  C36  C37   108.01  3.000
 BN6  H361  C36  C37   110.48  3.000
 BN6  N35   C36  C37   113.03  3.000
 BN6  N35   C39  O34   122.77  3.000
 BN6  N35   C39  C33   115.25  3.000
 BN6  O34   C39  C33   121.98  3.000
 BN6  HN35  N35  C39   119.87  3.000
 BN6  HN35  N35  C36   118.60  3.000
 BN6  C39   N35  C36   121.47  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
 BN6  CONST_01  C47   C46  C44  C42     0.00   0.0  0
 BN6  CONST_02  C47   C45  C43  C42     0.00   0.0  0
 BN6  CONST_03  C46   C44  C42  C43     0.00   0.0  0
 BN6  CONST_04  C46   C47  C45  C43     0.00   0.0  0
 BN6  CONST_05  C45   C43  C42  C44     0.00   0.0  0
 BN6  CONST_06  C45   C47  C46  C44     0.00   0.0  0
 BN6  CONST_07  C46   C44  C42  C41   180.00   0.0  0
 BN6  CONST_08  C45   C43  C42  C41   180.00   0.0  0
 BN6  CONST_09  H46   C46  C44  C42   180.00   0.0  0
 BN6  CONST_10  H45   C45  C43  C42   180.00   0.0  0
 BN6  CONST_11  H44   C44  C42  C43   180.00   0.0  0
 BN6  CONST_12  H47   C47  C45  C43   180.00   0.0  0
 BN6  CONST_13  H43   C43  C42  C44   180.00   0.0  0
 BN6  CONST_14  N19   N18  C16  C9    180.00   0.0  0
 BN6  CONST_15  N19   N18  C16  O17     0.00   0.0  0
 BN6  CONST_16  O21   C20  N19  N18   180.00   0.0  0
 BN6  CONST_17  C22   N19  C20  O21     0.00   0.0  0
 BN6  CONST_18  C27   N26  C20  O21     0.00   0.0  0
 BN6  CONST_19  C36   N35  C39  C33   180.00   0.0  0
 BN6  CONST_20  C36   N35  C39  O34     0.00   0.0  0
 BN6  CONST_21  O38   C37  N40  C41     0.00   0.0  0
 BN6  CONST_22  C36   C37  N40  C41   180.00   0.0  0
 BN6  CONST_23  N26   C20  N19  N18     0.00   0.0  0
 BN6  CONST_24  N26   C20  N19  C22   180.00   0.0  0
 BN6  CONST_25  N19   C20  N26  C27   180.00   0.0  0
 BN6  CONST_26  HN18  N18  C16  C9      0.00   0.0  0
 BN6  CONST_27  HN26  N26  C20  O21   180.00   0.0  0
 BN6  CONST_28  HN35  N35  C39  C33     0.00   0.0  0
 BN6  CONST_29  HN40  N40  C37  C36     0.00   0.0  0
 BN6  Var_01    C15   C14  C12  C10    56.06  30.0  1
 BN6  Var_02    C15   C13  C11  C10   -55.10  30.0  1
 BN6  Var_03    C14   C15  C13  C11    54.95  30.0  1
 BN6  Var_04    C13   C15  C14  C12   -55.48  30.0  1
 BN6  Var_05    C25   C24  C23  C22   108.58  30.0  1
 BN6  Var_06    C31   C30  C29  C28  -110.98  30.0  1
 BN6  Var_07    H251  C25  C24  C23   108.00  30.0  1
 BN6  Var_08    H311  C31  C30  C29   108.07  30.0  1
 BN6  Var_09    N19   C22  C23  C24  -137.52  30.0  2
 BN6  Var_10    C30   C29  C28  C27   157.11  30.0  3
 BN6  Var_11    C23   C22  N19  N18   -34.16  30.0  3
 BN6  Var_12    C5    C4   O3   C1    168.24  30.0  3
 BN6  Var_13    C9    N8   C1   O2     -6.99  30.0  2
 BN6  Var_14    C6    C5   C4   O3     60.01  30.0  3
 BN6  Var_15    N8    C1   O3   C4    177.44  30.0  2
 BN6  Var_16    C20   N19  N18  C16    91.00  30.0  2
 BN6  Var_17    C39   N35  C36  C37    67.67  30.0  1
 BN6  Var_18    N35   C36  C37  N40  -154.94  30.0  3
 BN6  Var_19    H61   C6   C5   C4    177.29  30.0  3
 BN6  Var_20    H71   C7   C5   C4    175.29  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
 BN6  chir_01  C9   N8   C10  C16  negativ
 BN6  chir_02  C10  C11  C12  C9   negativ
 BN6  chir_04  C27  N26  C28  C33  negativ
 BN6  chir_06  C33  C27  O32  C39  negativ
 BN6  chir_07  C41  N40  C42  C48  negativ
 BN6  chir_08  C23  C22  C24  C25  both
 BN6  chir_09  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
 BN6  plan-1  C41   0.020
 BN6  plan-1  C48   0.020
 BN6  plan-1  O49   0.020
 BN6  plan-1  O50   0.020
 BN6  plan-2  C1    0.020
 BN6  plan-2  O2    0.020
 BN6  plan-2  O3    0.020
 BN6  plan-2  N8    0.020
 BN6  plan-3  C9    0.020
 BN6  plan-3  C16   0.020
 BN6  plan-3  O17   0.020
 BN6  plan-3  N18   0.020
 BN6  plan-3  N19   0.020
 BN6  plan-3  HN18  0.020
 BN6  plan-4  N18   0.020
 BN6  plan-4  C20   0.020
 BN6  plan-4  O21   0.020
 BN6  plan-4  C22   0.020
 BN6  plan-4  N26   0.020
 BN6  plan-4  C27   0.020
 BN6  plan-4  N19   0.020
 BN6  plan-4  HN26  0.020
 BN6  plan-5  C41   0.020
 BN6  plan-5  C42   0.020
 BN6  plan-5  C43   0.020
 BN6  plan-5  C44   0.020
 BN6  plan-5  C45   0.020
 BN6  plan-5  C46   0.020
 BN6  plan-5  C47   0.020
 BN6  plan-5  H43   0.020
 BN6  plan-5  H44   0.020
 BN6  plan-5  H45   0.020
 BN6  plan-5  H46   0.020
 BN6  plan-5  H47   0.020
 BN6  plan-6  C37   0.020
 BN6  plan-6  N40   0.020
 BN6  plan-6  C41   0.020
 BN6  plan-6  C36   0.020
 BN6  plan-6  O38   0.020
 BN6  plan-6  HN40  0.020
 BN6  plan-7  C33   0.020
 BN6  plan-7  C36   0.020
 BN6  plan-7  C39   0.020
 BN6  plan-7  HN35  0.020
 BN6  plan-7  O34   0.020
 BN6  plan-7  N35   0.020

