# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 19 10:56:05 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCCNC(=O)[C]34C[CH]5[CH2]C([CH2][CH](C5)C3)C4
#
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
 A6B  A6B  (3S,5S,7S)-N-[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexyl]tricyclo[3.3.1.1~3,7~]decane-1-carboxamide  ligand  79  35  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A6B
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
 A6B  C1    C  CR6   0  -0.266   -9.3322   0.4245   0.0748
 A6B  C2    C  C     0  -0.393  -10.5892   1.3034   0.0660
 A6B  C3    C  CR16  0  -0.252  -11.8451   0.4300   0.0843
 A6B  C4    C  C     0  -0.418  -11.8525  -0.4334   1.3467
 A6B  C5    C  CR16  0  -0.246  -10.6113  -1.3261   1.3569
 A6B  C6    C  C     0  -0.412   -9.3536  -0.4541   1.3419
 A6B  C7    C  CH2   0  -0.411   -9.3630  -0.4954  -1.1628
 A6B  C8    C  CH2   0  -0.418  -11.8612  -0.4723  -1.1504
 A6B  C9    C  CH2   0  -0.419  -10.6191  -2.2298   0.1220
 A6B  C10   C  CH1   0  -0.247  -10.6209  -1.3664  -1.1414
 A6B  C11   C  C     0   0.613   -8.0794   1.3001   0.0491
 A6B  N12   N  NH1   0  -0.651   -6.9075   0.6442   0.0655
 A6B  O13   O  O     0  -0.496   -8.1237   2.5238   0.0109
 A6B  C14   C  CH2   0  -0.229   -5.6213   1.3085   0.0208
 A6B  C15   C  CH2   0  -0.479   -4.4969   0.2857   0.0205
 A6B  C16   C  CH2   0  -0.417   -3.1233   0.9385  -0.0563
 A6B  C17   C  CH2   0  -0.417   -1.9932  -0.0824  -0.0545
 A6B  C18   C  CH2   0  -0.474   -0.6141   0.5563  -0.1526
 A6B  C19   C  CH2   0  -0.234    0.4893  -0.4888  -0.1494
 A6B  C21   C  CR5   0   0.642   11.7721  -1.5061   0.3755
 A6B  N22   N  NR15  0  -0.657   10.5520  -1.2777   0.9311
 A6B  C23   C  C     0  -0.062   10.3311   0.0985   1.2934
 A6B  C24   C  C     0  -0.047   11.6087   0.8028   0.7464
 A6B  N25   N  NR15  0  -0.661   12.4106  -0.3096   0.3066
 A6B  C26   C  CH2   0  -0.571   11.2025   1.7536  -0.3850
 A6B  S27   S  S2    0  -0.025    9.6674   1.0932  -1.0822
 A6B  C28   C  CR15  0  -0.361    9.1016   0.7096   0.6081
 A6B  C30   C  CH2   0  -0.421    7.8650  -0.1696   0.6310
 A6B  C31   C  CH2   0  -0.419    6.6473   0.4751  -0.0199
 A6B  C32   C  CH2   0  -0.415    5.3900  -0.3687   0.1417
 A6B  C33   C  CH2   0  -0.578    4.1869   0.2603  -0.5486
 A6B  C34   C  C     0   0.562    2.9264  -0.5658  -0.4079
 A6B  O35   O  O     0  -0.511    2.9378  -1.7899  -0.4620
 A6B  N36   N  NH1   0  -0.646    1.7934   0.1331  -0.2456
 A6B  H2    H  H     0   0.226  -10.5883   1.9668   0.9350
 A6B  H2A   H  H     0   0.226  -10.5955   1.9403  -0.8224
 A6B  H3    H  HCR6  0   0.225  -12.7262   1.0786   0.0770
 A6B  H4    H  H     0   0.223  -11.8673   0.2008   2.2394
 A6B  H4A   H  H     0   0.223  -12.7590  -1.0469   1.3784
 A6B  H5    H  HCR6  0   0.228  -10.6050  -1.9408   2.2620
 A6B  H6    H  H     0   0.226   -8.4693  -1.0978   1.3848
 A6B  H6A   H  H     0   0.236   -9.3233   0.1806   2.2340
 A6B  H7    H  HCH2  0   0.236   -9.3379   0.1096  -2.0754
 A6B  H7A   H  HCH2  0   0.226   -8.4791  -1.1404  -1.1888
 A6B  H8    H  HCH2  0   0.223  -12.7687  -1.0851  -1.1583
 A6B  H8A   H  HCH2  0   0.222  -11.8799   0.1344  -2.0620
 A6B  H9    H  HCH2  0   0.223   -9.7415  -2.8838   0.1290
 A6B  H9A   H  HCH2  0   0.226  -11.5014  -2.8766   0.1361
 A6B  H10   H  HCH1  0   0.228  -10.6215  -2.0097  -2.0263
 A6B  HN12  H  HNH1  0   0.395   -6.9077  -0.3617   0.0964
 A6B  H14   H  HCH2  0   0.227   -5.5545   1.9328  -0.8751
 A6B  H14A  H  HCH2  0   0.227   -5.5142   1.9777   0.8794
 A6B  H15   H  HCH2  0   0.230   -4.5612  -0.3276   0.9256
 A6B  H15A  H  HCH2  0   0.229   -4.6238  -0.3949  -0.8281
 A6B  H16   H  HCH2  0   0.218   -3.0603   1.5507  -0.9621
 A6B  H16A  H  HCH2  0   0.219   -2.9962   1.6256   0.7866
 A6B  H17   H  HCH2  0   0.218   -2.0514  -0.6870   0.8568
 A6B  H17A  H  HCH2  0   0.218   -2.1312  -0.7767  -0.8899
 A6B  H18   H  HCH2  0   0.230   -0.5501   1.1537  -1.0679
 A6B  H18A  H  HCH2  0   0.229   -0.4701   1.2476   0.6844
 A6B  H19   H  HCH2  0   0.227    0.4252  -1.0908   0.7626
 A6B  H19A  H  HCH2  0   0.229    0.3492  -1.1754  -0.9884
 A6B  HN22  H  HNR5  0   0.400   10.0231  -2.0312   1.3362
 A6B  H23   H  H     0   0.281   10.2344   0.2127   2.3768
 A6B  H24   H  H     0   0.278   12.1228   1.3696   1.5254
 A6B  HN25  H  HNR5  0   0.399   13.2456  -0.1906  -0.2420
 A6B  H26   H  HCH2  0   0.275   11.0225   2.7538   0.0127
 A6B  H26A  H  HCH2  0   0.289   11.9676   1.8297  -1.1574
 A6B  H28   H  HCR5  0   0.275    8.8767   1.6596   1.1055
 A6B  H30   H  HCH2  0   0.233    8.0821  -1.1230   0.1419
 A6B  H30A  H  HCH2  0   0.240    7.6353  -0.3994   1.6773
 A6B  H31   H  HCH2  0   0.220    6.4819   1.4674   0.4131
 A6B  H31A  H  HCH2  0   0.221    6.8400   0.6352  -1.0858
 A6B  H32   H  HCH2  0   0.226    5.5650  -1.3680  -0.2634
 A6B  H32A  H  HCH2  0   0.225    5.1759  -0.4984   1.2069
 A6B  H33   H  HCH2  0   0.247    4.0262   1.2750  -0.1751
 A6B  H33A  H  HCH2  0   0.265    4.3915   0.3611  -1.6201
 A6B  HN36  H  HNH1  0   0.398    1.8470   1.1366  -0.1819
 A6B  O29   O  O     0  -0.529   12.2145  -2.5872   0.0183

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
 A6B  C1   C2    single  1.534  0.020  1.534
 A6B  C1   C6    single  1.542  0.020  1.542
 A6B  C1   C7    single  1.542  0.020  1.542
 A6B  C1   C11   single  1.529  0.020  1.529
 A6B  C2   C3    single  1.530  0.020  1.530
 A6B  C3   C4    single  1.529  0.020  1.529
 A6B  C3   C8    single  1.529  0.020  1.529
 A6B  C4   C5    single  1.529  0.020  1.529
 A6B  C5   C6    single  1.531  0.020  1.531
 A6B  C5   C9    single  1.530  0.020  1.530
 A6B  C7   C10   single  1.530  0.020  1.530
 A6B  C8   C10   single  1.529  0.020  1.529
 A6B  C9   C10   single  1.530  0.020  1.530
 A6B  C11  N12   single  1.343  0.020  1.343
 A6B  C11  O13   double  1.225  0.020  1.225
 A6B  N12  C14   single  1.448  0.020  1.448
 A6B  C14  C15   single  1.520  0.020  1.520
 A6B  C15  C16   single  1.523  0.020  1.523
 A6B  C16  C17   single  1.523  0.020  1.523
 A6B  C17  C18   single  1.523  0.020  1.523
 A6B  C18  C19   single  1.520  0.020  1.520
 A6B  C19  N36   single  1.448  0.020  1.448
 A6B  C21  N22   single  1.360  0.020  1.360
 A6B  C21  N25   single  1.358  0.020  1.358
 A6B  C21  O29   double  1.221  0.020  1.221
 A6B  N22  C23   single  1.440  0.020  1.440
 A6B  C23  C24   single  1.558  0.020  1.558
 A6B  C23  C28   single  1.535  0.020  1.535
 A6B  C24  N25   single  1.440  0.020  1.440
 A6B  C24  C26   single  1.533  0.020  1.533
 A6B  C26  S27   single  1.811  0.020  1.811
 A6B  S27  C28   single  1.823  0.020  1.823
 A6B  C28  C30   single  1.517  0.020  1.517
 A6B  C30  C31   single  1.524  0.020  1.524
 A6B  C31  C32   single  1.523  0.020  1.523
 A6B  C32  C33   single  1.523  0.020  1.523
 A6B  C33  C34   single  1.514  0.020  1.514
 A6B  C34  O35   double  1.225  0.020  1.225
 A6B  C34  N36   single  1.341  0.020  1.341
 A6B  C2   H2    single  0.970  0.020  1.090
 A6B  C2   H2A   single  0.970  0.020  1.090
 A6B  C3   H3    single  0.970  0.020  1.090
 A6B  C4   H4    single  0.970  0.020  1.090
 A6B  C4   H4A   single  0.970  0.020  1.090
 A6B  C5   H5    single  0.970  0.020  1.090
 A6B  C6   H6    single  0.970  0.020  1.090
 A6B  C6   H6A   single  0.970  0.020  1.090
 A6B  C7   H7    single  0.970  0.020  1.090
 A6B  C7   H7A   single  0.970  0.020  1.090
 A6B  C8   H8    single  0.970  0.020  1.090
 A6B  C8   H8A   single  0.970  0.020  1.090
 A6B  C9   H9    single  0.970  0.020  1.090
 A6B  C9   H9A   single  0.970  0.020  1.090
 A6B  C10  H10   single  0.970  0.020  1.090
 A6B  N12  HN12  single  0.860  0.020  1.020
 A6B  C14  H14   single  0.970  0.020  1.090
 A6B  C14  H14A  single  0.970  0.020  1.090
 A6B  C15  H15   single  0.970  0.020  1.090
 A6B  C15  H15A  single  0.970  0.020  1.090
 A6B  C16  H16   single  0.970  0.020  1.090
 A6B  C16  H16A  single  0.970  0.020  1.090
 A6B  C17  H17   single  0.970  0.020  1.090
 A6B  C17  H17A  single  0.970  0.020  1.090
 A6B  C18  H18   single  0.970  0.020  1.090
 A6B  C18  H18A  single  0.970  0.020  1.090
 A6B  C19  H19   single  0.970  0.020  1.090
 A6B  C19  H19A  single  0.970  0.020  1.090
 A6B  N22  HN22  single  0.890  0.020  1.040
 A6B  C23  H23   single  0.970  0.020  1.090
 A6B  C24  H24   single  0.970  0.020  1.090
 A6B  N25  HN25  single  0.860  0.020  1.020
 A6B  C26  H26   single  0.970  0.020  1.090
 A6B  C26  H26A  single  0.970  0.020  1.090
 A6B  C28  H28   single  0.970  0.020  1.090
 A6B  C30  H30   single  0.970  0.020  1.090
 A6B  C30  H30A  single  0.970  0.020  1.090
 A6B  C31  H31   single  0.970  0.020  1.090
 A6B  C31  H31A  single  0.970  0.020  1.090
 A6B  C32  H32   single  0.970  0.020  1.090
 A6B  C32  H32A  single  0.970  0.020  1.090
 A6B  C33  H33   single  0.970  0.020  1.090
 A6B  C33  H33A  single  0.970  0.020  1.090
 A6B  N36  HN36  single  0.860  0.020  1.020

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
 A6B  C11   C1   C7   110.15  3.000
 A6B  C11   C1   C6   110.58  3.000
 A6B  C7    C1   C6   108.62  3.000
 A6B  C11   C1   C2   110.08  3.000
 A6B  C7    C1   C2   108.71  3.000
 A6B  C6    C1   C2   108.65  3.000
 A6B  H2A   C2   H2   107.00  3.000
 A6B  H2A   C2   C3   109.73  3.000
 A6B  H2    C2   C3   109.73  3.000
 A6B  H2A   C2   C1   110.08  3.000
 A6B  H2    C2   C1   110.03  3.000
 A6B  C3    C2   C1   110.22  3.000
 A6B  H3    C3   C8   109.62  3.000
 A6B  H3    C3   C4   109.65  3.000
 A6B  C8    C3   C4   109.47  3.000
 A6B  H3    C3   C2   108.82  3.000
 A6B  C8    C3   C2   109.62  3.000
 A6B  C4    C3   C2   109.64  3.000
 A6B  H4A   C4   H4   106.84  3.000
 A6B  H4A   C4   C5   110.16  3.000
 A6B  H4    C4   C5   110.09  3.000
 A6B  H4A   C4   C3   110.14  3.000
 A6B  H4    C4   C3   110.24  3.000
 A6B  C5    C4   C3   109.34  3.000
 A6B  H5    C5   C9   109.62  3.000
 A6B  H5    C5   C6   108.87  3.000
 A6B  C9    C5   C6   109.43  3.000
 A6B  H5    C5   C4   109.77  3.000
 A6B  C9    C5   C4   109.59  3.000
 A6B  C6    C5   C4   109.54  3.000
 A6B  H6A   C6   H6   106.65  3.000
 A6B  H6A   C6   C5   110.17  3.000
 A6B  H6    C6   C5   109.17  3.000
 A6B  H6A   C6   C1   109.80  3.000
 A6B  H6    C6   C1   110.86  3.000
 A6B  C5    C6   C1   110.12  3.000
 A6B  H7A   C7   H7   106.69  3.000
 A6B  H7A   C7   C10  109.20  3.000
 A6B  H7    C7   C10  110.18  3.000
 A6B  H7A   C7   C1   110.76  3.000
 A6B  H7    C7   C1   109.79  3.000
 A6B  C10   C7   C1   110.16  3.000
 A6B  H8A   C8   H8   106.85  3.000
 A6B  H8A   C8   C10  110.04  3.000
 A6B  H8    C8   C10  110.19  3.000
 A6B  H8A   C8   C3   110.20  3.000
 A6B  H8    C8   C3   110.16  3.000
 A6B  C10   C8   C3   109.37  3.000
 A6B  H9A   C9   H9   107.05  3.000
 A6B  H9A   C9   C10  110.07  3.000
 A6B  H9    C9   C10  110.09  3.000
 A6B  H9A   C9   C5   110.05  3.000
 A6B  H9    C9   C5   110.10  3.000
 A6B  C10   C9   C5   109.45  3.000
 A6B  H10   C10  C9   109.64  3.000
 A6B  H10   C10  C8   109.79  3.000
 A6B  C9    C10  C8   109.62  3.000
 A6B  H10   C10  C7   108.89  3.000
 A6B  C9    C10  C7   109.37  3.000
 A6B  C8    C10  C7   109.51  3.000
 A6B  O13   C11  N12  121.31  3.000
 A6B  O13   C11  C1   122.89  3.000
 A6B  N12   C11  C1   115.80  3.000
 A6B  HN12  N12  C14  117.36  3.000
 A6B  HN12  N12  C11  119.23  3.000
 A6B  C14   N12  C11  123.40  3.000
 A6B  H14A  C14  H14  106.72  3.000
 A6B  H14A  C14  C15  109.84  3.000
 A6B  H14   C14  C15  109.80  3.000
 A6B  H14A  C14  N12  110.08  3.000
 A6B  H14   C14  N12  109.95  3.000
 A6B  C15   C14  N12  110.38  3.000
 A6B  H15A  C15  H15  106.59  3.000
 A6B  H15A  C15  C16  109.38  3.000
 A6B  H15   C15  C16  109.56  3.000
 A6B  H15A  C15  C14  109.43  3.000
 A6B  H15   C15  C14  109.47  3.000
 A6B  C16   C15  C14  112.26  3.000
 A6B  H16A  C16  H16  106.22  3.000
 A6B  H16A  C16  C17  109.49  3.000
 A6B  H16   C16  C17  109.45  3.000
 A6B  H16A  C16  C15  109.57  3.000
 A6B  H16   C16  C15  109.47  3.000
 A6B  C17   C16  C15  112.45  3.000
 A6B  H17A  C17  H17  106.15  3.000
 A6B  H17A  C17  C18  109.32  3.000
 A6B  H17   C17  C18  109.47  3.000
 A6B  H17A  C17  C16  109.30  3.000
 A6B  H17   C17  C16  109.37  3.000
 A6B  C18   C17  C16  113.00  3.000
 A6B  H18A  C18  H18  106.67  3.000
 A6B  H18A  C18  C19  109.69  3.000
 A6B  H18   C18  C19  109.54  3.000
 A6B  H18A  C18  C17  109.55  3.000
 A6B  H18   C18  C17  109.61  3.000
 A6B  C19   C18  C17  111.65  3.000
 A6B  H19A  C19  H19  106.65  3.000
 A6B  H19A  C19  N36  109.52  3.000
 A6B  H19   C19  N36  110.14  3.000
 A6B  H19A  C19  C18  109.71  3.000
 A6B  H19   C19  C18  109.72  3.000
 A6B  N36   C19  C18  111.00  3.000
 A6B  O29   C21  N25  126.50  3.000
 A6B  O29   C21  N22  126.37  3.000
 A6B  N25   C21  N22  107.13  3.000
 A6B  HN22  N22  C23  122.27  3.000
 A6B  HN22  N22  C21  120.70  3.000
 A6B  C23   N22  C21  113.63  3.000
 A6B  H23   C23  C28  109.27  3.000
 A6B  H23   C23  C24  111.91  3.000
 A6B  C28   C23  C24  108.68  3.000
 A6B  H23   C23  N22  111.26  3.000
 A6B  C28   C23  N22  113.02  3.000
 A6B  C24   C23  N22  102.58  3.000
 A6B  H24   C24  C26  109.23  3.000
 A6B  H24   C24  N25  110.89  3.000
 A6B  C26   C24  N25  113.66  3.000
 A6B  H24   C24  C23  111.73  3.000
 A6B  C26   C24  C23  108.80  3.000
 A6B  N25   C24  C23  102.40  3.000
 A6B  HN25  N25  C24  122.50  3.000
 A6B  HN25  N25  C21  121.47  3.000
 A6B  C24   N25  C21  113.79  3.000
 A6B  H26A  C26  H26  108.07  3.000
 A6B  H26A  C26  S27  110.35  3.000
 A6B  H26   C26  S27  109.56  3.000
 A6B  H26A  C26  C24  112.36  3.000
 A6B  H26   C26  C24  110.07  3.000
 A6B  S27   C26  C24  106.42  3.000
 A6B  C28   S27  C26   89.02  3.000
 A6B  H28   C28  C30  109.16  3.000
 A6B  H28   C28  S27  107.59  3.000
 A6B  C30   C28  S27  112.88  3.000
 A6B  H28   C28  C23  107.88  3.000
 A6B  C30   C28  C23  114.55  3.000
 A6B  S27   C28  C23  104.43  3.000
 A6B  H30A  C30  H30  106.62  3.000
 A6B  H30A  C30  C31  109.22  3.000
 A6B  H30   C30  C31  109.67  3.000
 A6B  H30A  C30  C28  107.86  3.000
 A6B  H30   C30  C28  109.67  3.000
 A6B  C31   C30  C28  113.55  3.000
 A6B  H31A  C31  H31  106.20  3.000
 A6B  H31A  C31  C32  109.25  3.000
 A6B  H31   C31  C32  109.60  3.000
 A6B  H31A  C31  C30  109.69  3.000
 A6B  H31   C31  C30  109.58  3.000
 A6B  C32   C31  C30  112.33  3.000
 A6B  H32A  C32  H32  106.49  3.000
 A6B  H32A  C32  C33  109.61  3.000
 A6B  H32   C32  C33  109.65  3.000
 A6B  H32A  C32  C31  109.30  3.000
 A6B  H32   C32  C31  109.59  3.000
 A6B  C33   C32  C31  112.04  3.000
 A6B  H33A  C33  H33  106.04  3.000
 A6B  H33A  C33  C34  107.26  3.000
 A6B  H33   C33  C34  110.64  3.000
 A6B  H33A  C33  C32  109.50  3.000
 A6B  H33   C33  C32  110.16  3.000
 A6B  C34   C33  C32  112.97  3.000
 A6B  N36   C34  O35  122.27  3.000
 A6B  N36   C34  C33  115.49  3.000
 A6B  O35   C34  C33  122.23  3.000
 A6B  HN36  N36  C34  118.82  3.000
 A6B  HN36  N36  C19  118.15  3.000
 A6B  C34   N36  C19  123.03  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
 A6B  CONST_01  C24   N25  C21  N22     0.00   0.0  0
 A6B  CONST_02  N25   C21  N22  C23     0.00   0.0  0
 A6B  CONST_03  O29   C21  N22  C23   180.00   0.0  0
 A6B  CONST_04  O29   C21  N25  C24   180.00   0.0  0
 A6B  CONST_05  HN25  N25  C21  N22   180.00   0.0  0
 A6B  CONST_07  C14   N12  C11  C1    180.00   0.0  0
 A6B  CONST_08  HN12  N12  C11  C1      0.00   0.0  0
 A6B  CONST_09  C14   N12  C11  O13     0.00   0.0  0
 A6B  CONST_10  C33   C34  N36  C19   180.00   0.0  0
 A6B  CONST_11  O35   C34  N36  C19     0.00   0.0  0
 A6B  CONST_12  HN36  N36  C34  C33     0.00   0.0  0
 A6B  Var_01    H26   C26  S27  C28   -78.34  30.0  1
 A6B  Var_02    C32   C31  C30  C28  -174.23  30.0  3
 A6B  Var_03    C15   C14  N12  C11  -178.64  30.0  3
 A6B  Var_04    C16   C15  C14  N12   178.76  30.0  3
 A6B  Var_05    C17   C16  C15  C14   179.90  30.0  3
 A6B  Var_06    C18   C17  C16  C15   179.11  30.0  3
 A6B  Var_07    C19   C18  C17  C16  -179.95  30.0  3
 A6B  Var_08    N36   C19  C18  C17   179.90  30.0  3
 A6B  Var_09    C34   N36  C19  C18  -172.59  30.0  3
 A6B  Var_10    C33   C32  C31  C30  -178.20  30.0  3
 A6B  Var_11    C34   C33  C32  C31   179.67  30.0  3
 A6B  Var_12    O35   C34  C33  C32   -38.67  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
 A6B  chir_01  C1   C6   C2   C11  negativ
 A6B  chir_02  C3   C2   C4   C8   positiv
 A6B  chir_03  C5   C4   C6   C9   positiv
 A6B  chir_04  C10  C9   C8   C7   negativ
 A6B  chir_05  C23  N22  C24  C28  negativ
 A6B  chir_06  C24  N25  C23  C26  positiv
 A6B  chir_07  C28  S27  C30  C23  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
 A6B  plan-1  C1    0.020
 A6B  plan-1  C11   0.020
 A6B  plan-1  N12   0.020
 A6B  plan-1  O13   0.020
 A6B  plan-1  C14   0.020
 A6B  plan-1  HN12  0.020
 A6B  plan-2  C19   0.020
 A6B  plan-2  C33   0.020
 A6B  plan-2  C34   0.020
 A6B  plan-2  O35   0.020
 A6B  plan-2  N36   0.020
 A6B  plan-2  HN36  0.020
 A6B  plan-3  C21   0.020
 A6B  plan-3  N22   0.020
 A6B  plan-3  C23   0.020
 A6B  plan-3  C24   0.020
 A6B  plan-3  N25   0.020
 A6B  plan-3  HN22  0.020
 A6B  plan-3  HN25  0.020
 A6B  plan-3  O29   0.020

