# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 26 07:08:19 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (3S,6S,7Z,10aS)-N-(diphenylmethyl)-6-{[(2S)-2-(methylideneamino)butanoyl]amino}-5-oxo-1,2,3,5,6,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](N=C)C(=O)N[C@H]1\C=C/CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)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
 BI6  BI6  (3S,6S,7Z,10aS)-N-(diphenylmethyl)-6-{[(2S)-2-(methylideneamino)butanoyl]amino}-5-oxo-1,2,3,5,6,9,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxamide  ligand  70  36  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BI6
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
 BI6  C49   C  CH2   0  -0.495  110.2019   98.6743  62.0675
 BI6  C9    C  CH2   0  -0.504  109.5104   97.5435  62.8242
 BI6  C10   C  CH1   0  -0.045  108.2175   97.0036  62.2066
 BI6  N3    N  NT    0  -0.476  108.1571   96.8888  60.7385
 BI6  C6    C  C     0   0.568  109.0417   96.3452  59.8948
 BI6  C5    C  CH1   0  -0.227  110.3942   95.9145  60.4462
 BI6  N2    N  NH1   0  -0.652  110.8769   94.8298  59.6296
 BI6  C4    C  C     0   0.560  111.7840   93.9441  60.0654
 BI6  C1    C  CH1   0  -0.225  112.1676   92.8746  59.0472
 BI6  C2    C  CH2   0  -0.421  111.6717   91.5053  59.5197
 BI6  C3    C  CH3   0  -0.681  110.1605   91.4389  59.6864
 BI6  N1    N  N     0  -0.295  113.6097   92.8562  58.9476
 BI6  O1    O  O     0  -0.486  112.2546   93.9631  61.1917
 BI6  C7    C  C1    0  -0.233  111.3109   97.1206  60.3644
 BI6  C8    C  C1    0  -0.189  111.1957   98.2697  61.0235
 BI6  O2    O  O     0  -0.492  108.8092   96.2367  58.6964
 BI6  C13   C  CH1   0  -0.210  106.8718   97.2886  60.1899
 BI6  C14   C  C     0   0.579  107.0182   98.5208  59.3057
 BI6  O3    O  O     0  -0.471  107.8148   99.4117  59.5455
 BI6  N4    N  NH1   0  -0.646  106.1554   98.5663  58.2769
 BI6  C15   C  CH1   0  -0.181  106.1155   99.6746  57.3452
 BI6  C17   C  CR6   0   0.127  105.4145  100.8998  57.8969
 BI6  C18   C  CR16  0  -0.288  105.6506  102.1308  57.2892
 BI6  C26   C  C2    0  -0.294  114.1162   93.0029  57.8038
 BI6  C19   C  CR16  0  -0.244  105.0058  103.2753  57.7318
 BI6  C20   C  CR16  0  -0.267  104.1128  103.2042  58.7950
 BI6  C21   C  CR16  0  -0.243  103.8753  101.9823  59.4072
 BI6  C22   C  CR16  0  -0.311  104.5234  100.8363  58.9603
 BI6  C16   C  CR6   0   0.112  105.4892   99.1956  56.0507
 BI6  C23   C  CR16  0  -0.280  104.1073   99.1325  55.8959
 BI6  C24   C  CR16  0  -0.239  103.5531   98.6491  54.7186
 BI6  C25   C  CR16  0  -0.264  104.3752   98.2281  53.6812
 BI6  C27   C  CR16  0  -0.310  106.3063   98.7682  55.0088
 BI6  C28   C  CR16  0  -0.242  105.7544   98.2900  53.8280
 BI6  C12   C  CH2   0  -0.487  106.0145   97.5771  61.4285
 BI6  C11   C  CH2   0  -0.459  107.0344   97.9233  62.4980
 BI6  H491  H  HCH2  0   0.262  109.4634   99.3350  61.6022
 BI6  H492  H  HCH2  0   0.251  110.7308   99.2989  62.7908
 BI6  H91C  H  HCH2  0   0.251  110.2229   96.7425  63.0240
 BI6  H92C  H  HCH2  0   0.267  109.2255   97.9096  63.8133
 BI6  H8    H  H     0   0.248  111.9214   99.0376  60.7741
 BI6  H10   H  HCH1  0   0.265  108.0140   96.0184  62.6410
 BI6  H111  H  HCH2  0   0.261  106.6601   97.7692  63.5095
 BI6  H112  H  HCH2  0   0.245  107.3442   98.9674  62.4146
 BI6  H13   H  HCH1  0   0.286  106.4381   96.4731  59.6057
 BI6  H5    H  HCH1  0   0.293  110.3030   95.5437  61.4662
 BI6  H2    H  HNH1  0   0.400  110.5685   94.8068  58.6693
 BI6  H7    H  H     0   0.252  112.1002   97.0282  59.6264
 BI6  H1    H  HCH1  0   0.237  111.6983   93.0988  58.0771
 BI6  H21C  H  HCH2  0   0.241  111.9921   90.7665  58.7813
 BI6  H22C  H  HCH2  0   0.234  112.1714   91.2504  60.4566
 BI6  H31C  H  HCH3  0   0.229  109.8052   92.0914  60.4850
 BI6  H32C  H  HCH3  0   0.226  109.6443   91.7272  58.7692
 BI6  H33C  H  HCH3  0   0.241  109.8499   90.4246  59.9349
 BI6  H261  H  H     0   0.242  115.1969   92.9775  57.6939
 BI6  H262  H  H     0   0.218  113.5332   93.1561  56.8915
 BI6  H121  H  HCH2  0   0.267  105.2804   98.3646  61.2591
 BI6  H122  H  HCH2  0   0.261  105.4667   96.6740  61.7003
 BI6  H4    H  HNH1  0   0.408  105.5482   97.7799  58.1079
 BI6  H15   H  HCH1  0   0.277  107.1486   99.9606  57.1265
 BI6  H18   H  HCR6  0   0.250  106.3446  102.1938  56.4585
 BI6  H22   H  HCR6  0   0.247  104.3270   99.8894  59.4476
 BI6  H19   H  HCR6  0   0.256  105.2011  104.2243  57.2493
 BI6  H20   H  HCR6  0   0.256  103.6075  104.0959  59.1427
 BI6  H21   H  HCR6  0   0.256  103.1833  101.9169  60.2369
 BI6  H23   H  HCR6  0   0.257  103.4546   99.4712  56.6916
 BI6  H27   H  HCR6  0   0.256  107.3834   98.8131  55.1198
 BI6  H24   H  HCR6  0   0.259  102.4772   98.6057  54.6098
 BI6  H25   H  HCR6  0   0.259  103.9426   97.8563  52.7616
 BI6  H28   H  HCR6  0   0.258  106.4016   97.9678  53.0225

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
 BI6  C49  C9    single    1.526  0.020  1.526
 BI6  C49  C8    single    1.497  0.020  1.497
 BI6  C9   C10   single    1.531  0.020  1.531
 BI6  C10  N3    single    1.474  0.020  1.474
 BI6  C10  C11   single    1.527  0.020  1.527
 BI6  N3   C6    single    1.338  0.020  1.338
 BI6  N3   C13   single    1.453  0.020  1.453
 BI6  C6   C5    single    1.523  0.020  1.523
 BI6  C6   O2    double    1.226  0.020  1.226
 BI6  C5   N2    single    1.441  0.020  1.441
 BI6  C5   C7    single    1.517  0.020  1.517
 BI6  N2   C4    single    1.341  0.020  1.341
 BI6  C4   C1    single    1.526  0.020  1.526
 BI6  C4   O1    double    1.221  0.020  1.221
 BI6  C1   C2    single    1.531  0.020  1.531
 BI6  C1   N1    single    1.446  0.020  1.446
 BI6  C2   C3    single    1.522  0.020  1.522
 BI6  N1   C26   double    1.260  0.020  1.260
 BI6  C7   C8    double    1.330  0.020  1.330
 BI6  C13  C14   single    1.524  0.020  1.524
 BI6  C13  C12   single    1.534  0.020  1.534
 BI6  C14  O3    double    1.219  0.020  1.219
 BI6  C14  N4    single    1.343  0.020  1.343
 BI6  N4   C15   single    1.448  0.020  1.448
 BI6  C15  C17   single    1.516  0.020  1.516
 BI6  C15  C16   single    1.516  0.020  1.516
 BI6  C17  C18   aromatic  1.393  0.020  1.393
 BI6  C17  C22   aromatic  1.389  0.020  1.389
 BI6  C18  C19   aromatic  1.386  0.020  1.386
 BI6  C19  C20   aromatic  1.390  0.020  1.390
 BI6  C20  C21   aromatic  1.387  0.020  1.387
 BI6  C21  C22   aromatic  1.390  0.020  1.390
 BI6  C16  C23   aromatic  1.392  0.020  1.392
 BI6  C16  C27   aromatic  1.391  0.020  1.391
 BI6  C23  C24   aromatic  1.388  0.020  1.388
 BI6  C24  C25   aromatic  1.389  0.020  1.389
 BI6  C25  C28   aromatic  1.388  0.020  1.388
 BI6  C27  C28   aromatic  1.388  0.020  1.388
 BI6  C12  C11   single    1.518  0.020  1.518
 BI6  C49  H491  single    0.970  0.020  1.090
 BI6  C49  H492  single    0.970  0.020  1.090
 BI6  C9   H91C  single    0.970  0.020  1.090
 BI6  C9   H92C  single    0.970  0.020  1.090
 BI6  C8   H8    single    0.930  0.020  1.080
 BI6  C10  H10   single    0.970  0.020  1.090
 BI6  C11  H111  single    0.970  0.020  1.090
 BI6  C11  H112  single    0.970  0.020  1.090
 BI6  C13  H13   single    0.970  0.020  1.090
 BI6  C5   H5    single    0.970  0.020  1.090
 BI6  N2   H2    single    0.860  0.020  1.020
 BI6  C7   H7    single    0.930  0.020  1.080
 BI6  C1   H1    single    0.970  0.020  1.090
 BI6  C2   H21C  single    0.970  0.020  1.090
 BI6  C2   H22C  single    0.970  0.020  1.090
 BI6  C3   H31C  single    0.970  0.020  1.090
 BI6  C3   H32C  single    0.970  0.020  1.090
 BI6  C3   H33C  single    0.970  0.020  1.090
 BI6  C26  H261  single    0.930  0.020  1.080
 BI6  C26  H262  single    0.930  0.020  1.080
 BI6  C12  H121  single    0.970  0.020  1.090
 BI6  C12  H122  single    0.970  0.020  1.090
 BI6  N4   H4    single    0.860  0.020  1.020
 BI6  C15  H15   single    0.970  0.020  1.090
 BI6  C18  H18   single    0.930  0.020  1.080
 BI6  C22  H22   single    0.930  0.020  1.080
 BI6  C19  H19   single    0.930  0.020  1.080
 BI6  C20  H20   single    0.930  0.020  1.080
 BI6  C21  H21   single    0.930  0.020  1.080
 BI6  C23  H23   single    0.930  0.020  1.080
 BI6  C27  H27   single    0.930  0.020  1.080
 BI6  C24  H24   single    0.930  0.020  1.080
 BI6  C25  H25   single    0.930  0.020  1.080
 BI6  C28  H28   single    0.930  0.020  1.080

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
 BI6  H492  C49  H491  105.25  3.000
 BI6  H492  C49  C8    107.15  3.000
 BI6  H491  C49  C8    108.34  3.000
 BI6  H492  C49  C9    108.34  3.000
 BI6  H491  C49  C9    110.63  3.000
 BI6  C8    C49  C9    116.50  3.000
 BI6  H92C  C9   H91C  104.52  3.000
 BI6  H92C  C9   C10   105.26  3.000
 BI6  H91C  C9   C10   111.51  3.000
 BI6  H92C  C9   C49   108.58  3.000
 BI6  H91C  C9   C49   109.82  3.000
 BI6  C10   C9   C49   116.34  3.000
 BI6  H10   C10  C11   108.78  3.000
 BI6  H10   C10  N3    108.50  3.000
 BI6  C11   C10  N3    101.85  3.000
 BI6  H10   C10  C9    108.29  3.000
 BI6  C11   C10  C9    111.41  3.000
 BI6  N3    C10  C9    117.64  3.000
 BI6  C13   N3   C6    117.29  3.000
 BI6  C13   N3   C10   113.00  3.000
 BI6  C6    N3   C10   129.25  3.000
 BI6  O2    C6   C5    119.84  3.000
 BI6  O2    C6   N3    121.81  3.000
 BI6  C5    C6   N3    118.29  3.000
 BI6  H5    C5   C7    111.83  3.000
 BI6  H5    C5   N2    107.61  3.000
 BI6  C7    C5   N2    111.44  3.000
 BI6  H5    C5   C6    111.16  3.000
 BI6  C7    C5   C6    106.99  3.000
 BI6  N2    C5   C6    107.77  3.000
 BI6  H2    N2   C4    120.07  3.000
 BI6  H2    N2   C5    117.02  3.000
 BI6  C4    N2   C5    122.67  3.000
 BI6  O1    C4   C1    121.99  3.000
 BI6  O1    C4   N2    123.40  3.000
 BI6  C1    C4   N2    114.60  3.000
 BI6  H1    C1   N1    111.54  3.000
 BI6  H1    C1   C2    108.42  3.000
 BI6  N1    C1   C2    109.45  3.000
 BI6  H1    C1   C4    109.77  3.000
 BI6  N1    C1   C4    107.80  3.000
 BI6  C2    C1   C4    109.85  3.000
 BI6  H22C  C2   H21C  106.73  3.000
 BI6  H22C  C2   C3    110.50  3.000
 BI6  H21C  C2   C3    109.62  3.000
 BI6  H22C  C2   C1    108.98  3.000
 BI6  H21C  C2   C1    107.53  3.000
 BI6  C3    C2   C1    113.23  3.000
 BI6  H33C  C3   H32C  107.63  3.000
 BI6  H33C  C3   H31C  107.28  3.000
 BI6  H32C  C3   H31C  107.65  3.000
 BI6  H33C  C3   C2    110.41  3.000
 BI6  H32C  C3   C2    111.48  3.000
 BI6  H31C  C3   C2    112.18  3.000
 BI6  C26   N1   C1    117.53  3.000
 BI6  H7    C7   C8    118.29  3.000
 BI6  H7    C7   C5    114.12  3.000
 BI6  C8    C7   C5    127.44  3.000
 BI6  H8    C8   C7    116.07  3.000
 BI6  H8    C8   C49   114.38  3.000
 BI6  C7    C8   C49   129.55  3.000
 BI6  H13   C13  C12   110.50  3.000
 BI6  H13   C13  C14   109.35  3.000
 BI6  C12   C13  C14   111.73  3.000
 BI6  H13   C13  N3    110.33  3.000
 BI6  C12   C13  N3    103.96  3.000
 BI6  C14   C13  N3    110.89  3.000
 BI6  N4    C14  O3    123.07  3.000
 BI6  N4    C14  C13   114.21  3.000
 BI6  O3    C14  C13   122.66  3.000
 BI6  H4    N4   C15   118.20  3.000
 BI6  H4    N4   C14   119.27  3.000
 BI6  C15   N4   C14   122.42  3.000
 BI6  H15   C15  C16   107.58  3.000
 BI6  H15   C15  C17   107.35  3.000
 BI6  C16   C15  C17   112.04  3.000
 BI6  H15   C15  N4    107.61  3.000
 BI6  C16   C15  N4    108.60  3.000
 BI6  C17   C15  N4    113.40  3.000
 BI6  C22   C17  C18   118.90  3.000
 BI6  C22   C17  C15   122.58  3.000
 BI6  C18   C17  C15   118.50  3.000
 BI6  H18   C18  C19   119.63  3.000
 BI6  H18   C18  C17   119.61  3.000
 BI6  C19   C18  C17   120.76  3.000
 BI6  H262  C26  H261  116.70  3.000
 BI6  H262  C26  N1    124.02  3.000
 BI6  H261  C26  N1    119.28  3.000
 BI6  H19   C19  C20   120.11  3.000
 BI6  H19   C19  C18   119.84  3.000
 BI6  C20   C19  C18   120.05  3.000
 BI6  H20   C20  C21   120.27  3.000
 BI6  H20   C20  C19   120.23  3.000
 BI6  C21   C20  C19   119.51  3.000
 BI6  H21   C21  C22   119.65  3.000
 BI6  H21   C21  C20   120.06  3.000
 BI6  C22   C21  C20   120.29  3.000
 BI6  H22   C22  C21   119.44  3.000
 BI6  H22   C22  C17   120.06  3.000
 BI6  C21   C22  C17   120.50  3.000
 BI6  C27   C16  C23   119.06  3.000
 BI6  C27   C16  C15   119.60  3.000
 BI6  C23   C16  C15   121.30  3.000
 BI6  H23   C23  C24   119.42  3.000
 BI6  H23   C23  C16   120.14  3.000
 BI6  C24   C23  C16   120.43  3.000
 BI6  H24   C24  C25   120.08  3.000
 BI6  H24   C24  C23   119.75  3.000
 BI6  C25   C24  C23   120.18  3.000
 BI6  H25   C25  C28   120.15  3.000
 BI6  H25   C25  C24   120.14  3.000
 BI6  C28   C25  C24   119.70  3.000
 BI6  H27   C27  C28   119.77  3.000
 BI6  H27   C27  C16   119.62  3.000
 BI6  C28   C27  C16   120.62  3.000
 BI6  H28   C28  C27   119.85  3.000
 BI6  H28   C28  C25   120.14  3.000
 BI6  C27   C28  C25   120.01  3.000
 BI6  H122  C12  H121  107.38  3.000
 BI6  H122  C12  C11   110.53  3.000
 BI6  H121  C12  C11   113.41  3.000
 BI6  H122  C12  C13   109.04  3.000
 BI6  H121  C12  C13   112.76  3.000
 BI6  C11   C12  C13   103.67  3.000
 BI6  H112  C11  H111  107.67  3.000
 BI6  H112  C11  C12   110.78  3.000
 BI6  H111  C11  C12   113.02  3.000
 BI6  H112  C11  C10   109.97  3.000
 BI6  H111  C11  C10   111.00  3.000
 BI6  C12   C11  C10   104.41  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
 BI6  CONST_01  C20   C19  C18  C17     0.00   0.0  0
 BI6  CONST_02  C20   C21  C22  C17     0.00   0.0  0
 BI6  CONST_03  C21   C22  C17  C18     0.00   0.0  0
 BI6  CONST_04  C21   C20  C19  C18     0.00   0.0  0
 BI6  CONST_05  C22   C17  C18  C19     0.00   0.0  0
 BI6  CONST_06  C22   C21  C20  C19     0.00   0.0  0
 BI6  CONST_07  C25   C24  C23  C16     0.00   0.0  0
 BI6  CONST_08  C25   C28  C27  C16     0.00   0.0  0
 BI6  CONST_09  C28   C27  C16  C23     0.00   0.0  0
 BI6  CONST_10  C28   C25  C24  C23     0.00   0.0  0
 BI6  CONST_11  C27   C16  C23  C24     0.00   0.0  0
 BI6  CONST_12  C27   C28  C25  C24     0.00   0.0  0
 BI6  CONST_13  C19   C18  C17  C15   180.00   0.0  0
 BI6  CONST_14  C21   C22  C17  C15   180.00   0.0  0
 BI6  CONST_15  C24   C23  C16  C15   180.00   0.0  0
 BI6  CONST_16  C28   C27  C16  C15   180.00   0.0  0
 BI6  CONST_17  H19   C19  C18  C17   180.00   0.0  0
 BI6  CONST_18  H21   C21  C22  C17   180.00   0.0  0
 BI6  CONST_19  H22   C22  C17  C18   180.00   0.0  0
 BI6  CONST_20  H20   C20  C19  C18   180.00   0.0  0
 BI6  CONST_21  H18   C18  C19  C20   180.00   0.0  0
 BI6  CONST_22  H24   C24  C23  C16   180.00   0.0  0
 BI6  CONST_23  H28   C28  C27  C16   180.00   0.0  0
 BI6  CONST_24  H27   C27  C16  C23   180.00   0.0  0
 BI6  CONST_25  H25   C25  C24  C23   180.00   0.0  0
 BI6  CONST_26  H23   C23  C24  C25   180.00   0.0  0
 BI6  CONST_27  C1    C4   N2   C5    180.00   0.0  0
 BI6  CONST_28  O1    C4   N2   C5      0.00   0.0  0
 BI6  CONST_29  C15   N4   C14  C13   180.00   0.0  0
 BI6  CONST_30  H4    N4   C14  C13     0.00   0.0  0
 BI6  CONST_31  C15   N4   C14  O3      0.00   0.0  0
 BI6  CONST_32  H2    N2   C4   C1      0.00   0.0  0
 BI6  Var_01    C13   C12  C11  C10   -36.19  30.0  1
 BI6  Var_02    C23   C16  C15  C17   -43.24  30.0  2
 BI6  Var_03    C16   C15  C17  C18   -75.62  30.0  2
 BI6  Var_04    C17   C15  N4   C14   -77.53  30.0  3
 BI6  Var_05    H261  C26  N1   C1   -179.02   0.0  2
 BI6  Var_06    H31C  C3   C2   C1    -65.53  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
 BI6  chir_01  C10  C9  N3   C11  positiv
 BI6  chir_02  C5   N2  C7   C6   negativ
 BI6  chir_03  C1   N1  C4   C2   positiv
 BI6  chir_04  C13  N3  C12  C14  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
 BI6  plan-1  C15   0.020
 BI6  plan-1  C17   0.020
 BI6  plan-1  C18   0.020
 BI6  plan-1  C19   0.020
 BI6  plan-1  C20   0.020
 BI6  plan-1  C21   0.020
 BI6  plan-1  C22   0.020
 BI6  plan-1  H18   0.020
 BI6  plan-1  H22   0.020
 BI6  plan-1  H19   0.020
 BI6  plan-1  H20   0.020
 BI6  plan-1  H21   0.020
 BI6  plan-2  C1    0.020
 BI6  plan-2  N1    0.020
 BI6  plan-2  C26   0.020
 BI6  plan-2  H261  0.020
 BI6  plan-2  H262  0.020
 BI6  plan-3  C15   0.020
 BI6  plan-3  C16   0.020
 BI6  plan-3  C23   0.020
 BI6  plan-3  C24   0.020
 BI6  plan-3  C25   0.020
 BI6  plan-3  C27   0.020
 BI6  plan-3  C28   0.020
 BI6  plan-3  H23   0.020
 BI6  plan-3  H27   0.020
 BI6  plan-3  H24   0.020
 BI6  plan-3  H25   0.020
 BI6  plan-3  H28   0.020
 BI6  plan-4  C5    0.020
 BI6  plan-4  N2    0.020
 BI6  plan-4  C4    0.020
 BI6  plan-4  C1    0.020
 BI6  plan-4  O1    0.020
 BI6  plan-4  H2    0.020
 BI6  plan-5  C13   0.020
 BI6  plan-5  C14   0.020
 BI6  plan-5  O3    0.020
 BI6  plan-5  N4    0.020
 BI6  plan-5  C15   0.020
 BI6  plan-5  H4    0.020
 BI6  plan-6  C10   0.020
 BI6  plan-6  N3    0.020
 BI6  plan-6  C6    0.020
 BI6  plan-6  C5    0.020
 BI6  plan-6  O2    0.020
 BI6  plan-6  C13   0.020

