# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 22 02:35:54 2020
#   Inital geometry file: a 292 line input string
#   Ligand name: N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-(8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide
#   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)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCCCCCCNC(=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
 A31  A31  N-{15-oxo-19-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-4,7,10-trioxa-14-azanonadec-1-yl}-N'-(8-{[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-ylcarbonyl]amino}octyl)pentanediamide  ligand  135  59  .  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_A31
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
 A31  C1    C  CR6   0  -0.261  -17.9233   2.0466  -0.9923
 A31  C2    C  C     0  -0.387  -19.0454   2.0598  -2.0382
 A31  C3    C  CR16  0  -0.253  -20.2850   2.7601  -1.4799
 A31  C4    C  C     0  -0.412  -19.9317   4.2027  -1.1133
 A31  C5    C  CR16  0  -0.248  -18.8272   4.2013  -0.0560
 A31  C6    C  C     0  -0.406  -17.5851   3.5024  -0.6122
 A31  C7    C  CH2   0  -0.434  -18.4307   1.3137   0.2655
 A31  C8    C  CH2   0  -0.441  -20.7772   2.0207  -0.2348
 A31  C9    C  CH2   0  -0.450  -19.3131   3.4590   1.1910
 A31  C10   C  CH1   0  -0.263  -19.6712   2.0179   0.8210
 A31  C11   C  C     0   0.603  -16.6864   1.3586  -1.5666
 A31  N12   N  NH1   0  -0.658  -15.6375   1.2410  -0.7360
 A31  O13   O  O     0  -0.504  -16.6324   0.9481  -2.7199
 A31  C14   C  CH2   0  -0.268  -14.3722   0.6680  -1.1472
 A31  C15   C  CH2   0  -0.498  -13.3411   0.7743  -0.0360
 A31  C16   C  CH2   0  -0.424  -11.9823   0.2430  -0.4731
 A31  C17   C  CH2   0  -0.419  -10.9269   0.3225   0.6224
 A31  C18   C  CH2   0  -0.415   -9.5587  -0.1650   0.1632
 A31  C19   C  CH2   0  -0.422   -8.4950  -0.0939   1.2515
 A31  C20   C  CH2   0  -0.427   -7.1233  -0.5446   0.7670
 A31  C21   C  CH2   0  -0.279   -6.0658  -0.4672   1.8625
 A31  N22   N  NH1   0  -0.624   -4.7413  -0.8226   1.4025
 A31  C23   C  C     0   0.568   -4.2842  -2.0836   1.3402
 A31  O24   O  O     0  -0.498   -4.9141  -3.0420   1.7701
 A31  C25   C  CH2   0  -0.557   -2.9297  -2.2451   0.6825
 A31  C26   C  CH2   0  -0.405   -2.0428  -3.2565   1.3966
 A31  C27   C  CH2   0  -0.550   -0.7104  -3.4244   0.6756
 A31  C28   C  C     0   0.565    0.1615  -4.4826   1.3170
 A31  O29   O  O     0  -0.496   -0.2716  -5.5946   1.5921
 A31  N30   N  NH1   0  -0.623    1.4308  -4.1138   1.5561
 A31  C31   C  CH2   0  -0.270    2.4434  -5.0085   2.0681
 A31  C32   C  CH2   0  -0.461    3.1926  -5.7460   0.9636
 A31  C33   C  CH2   0  -0.108    4.2707  -6.6457   1.5355
 A31  O34   O  O2    0  -0.480    4.9821  -7.2397   0.4779
 A31  C35   C  CH2   0  -0.153    6.0826  -7.9984   0.9096
 A31  C36   C  CH2   0  -0.153    6.8938  -8.4370  -0.2829
 A31  O37   O  O2    0  -0.476    7.4099  -7.3040  -0.9329
 A31  C38   C  CH2   0  -0.154    8.2218  -7.6174  -2.0349
 A31  C39   C  CH2   0  -0.153    8.5855  -6.3495  -2.7643
 A31  O40   O  O2    0  -0.480    9.3595  -5.5227  -1.9328
 A31  C41   C  CH2   0  -0.107    9.6221  -4.2671  -2.5087
 A31  C42   C  CH2   0  -0.460   10.3760  -3.4040  -1.5162
 A31  C43   C  CH2   0  -0.266   10.6088  -2.0064  -2.0801
 A31  N44   N  NH1   0  -0.618   11.2646  -1.1251  -1.1430
 A31  C45   C  C     0   0.543   12.5717  -0.8173  -1.1769
 A31  O46   O  O     0  -0.499   13.3415  -1.2538  -2.0243
 A31  C47   C  CH2   0  -0.540   13.0348   0.1582  -0.1176
 A31  C48   C  CH2   0  -0.407   13.3638   1.5196  -0.7303
 A31  C49   C  CH2   0  -0.406   13.8977   2.5037   0.3022
 A31  C50   C  CH2   0  -0.411   14.1182   3.8912  -0.2887
 A31  C51   C  CH1   0  -0.355   14.7993   4.8585   0.6616
 A31  S52   S  S2    0  -0.003   13.8216   5.1820   2.1654
 A31  C53   C  CH2   0  -0.545   14.9367   6.5523   2.5622
 A31  C54   C  CR15  0  -0.031   15.2331   7.2655   1.2384
 A31  N56   N  NR15  0  -0.647   13.9356   6.7799  -0.6521
 A31  C57   C  CR5   0   0.657   13.5132   7.9869  -0.1822
 A31  N58   N  NR15  0  -0.651   14.2683   8.2789   0.9044
 A31  C59   C  CR15  0  -0.053   15.0651   6.2493   0.0692
 A31  O59   O  O     0  -0.520   12.6234   8.6761  -0.6574
 A31  H2    H  H     0   0.217  -18.7095   2.5744  -2.9424
 A31  H2A   H  H     0   0.222  -19.2968   1.0371  -2.3326
 A31  H3    H  HCR6  0   0.214  -21.0683   2.7562  -2.2436
 A31  H4    H  H     0   0.214  -19.5997   4.7465  -2.0041
 A31  H4A   H  H     0   0.219  -20.8162   4.7264  -0.7356
 A31  H5    H  HCR6  0   0.217  -18.5648   5.2300   0.2076
 A31  H6    H  H     0   0.224  -16.7863   3.5341   0.1358
 A31  H6A   H  H     0   0.226  -17.2130   4.0392  -1.4912
 A31  H7    H  HCH2  0   0.233  -18.6635   0.2726   0.0199
 A31  H7A   H  HCH2  0   0.257  -17.6582   1.2851   1.0410
 A31  H8    H  HCH2  0   0.239  -21.6763   2.5043   0.1597
 A31  H8A   H  HCH2  0   0.241  -21.0572   0.9943  -0.4925
 A31  H9    H  HCH2  0   0.253  -18.5369   3.4701   1.9635
 A31  H9A   H  HCH2  0   0.244  -20.1852   3.9675   1.6140
 A31  H10   H  HCH1  0   0.247  -20.0109   1.4822   1.7125
 A31  HN12  H  HNH1  0   0.409  -15.7136   1.5828   0.2080
 A31  H14   H  HCH2  0   0.252  -14.5076  -0.3806  -1.4282
 A31  H14A  H  HCH2  0   0.252  -14.0071   1.1875  -2.0378
 A31  H15   H  HCH2  0   0.254  -13.2410   1.8212   0.2682
 A31  H15A  H  HCH2  0   0.233  -13.6876   0.2234   0.8444
 A31  H16   H  HCH2  0   0.216  -12.0850  -0.7964  -0.8023
 A31  H16A  H  HCH2  0   0.215  -11.6400   0.8066  -1.3478
 A31  H17   H  HCH2  0   0.214  -10.8439   1.3571   0.9723
 A31  H17A  H  HCH2  0   0.212  -11.2539  -0.2651   1.4873
 A31  H18   H  HCH2  0   0.211   -9.6415  -1.1968  -0.1951
 A31  H18A  H  HCH2  0   0.209   -9.2347   0.4290  -0.6986
 A31  H19   H  HCH2  0   0.211   -8.4282   0.9332   1.6266
 A31  H19A  H  HCH2  0   0.215   -8.8049  -0.7083   2.1040
 A31  H20   H  HCH2  0   0.228   -7.1802  -1.5715   0.3944
 A31  H20A  H  HCH2  0   0.215   -6.8109   0.0773  -0.0778
 A31  H21   H  HCH2  0   0.240   -6.0137   0.5481   2.2594
 A31  H21A  H  HCH2  0   0.240   -6.3384  -1.1172   2.6951
 A31  HN22  H  HNH1  0   0.367   -4.1848  -0.0924   0.9898
 A31  H25   H  HCH2  0   0.257   -3.1085  -2.5793  -0.3454
 A31  H25A  H  HCH2  0   0.222   -2.4175  -1.2829   0.6038
 A31  H26   H  HCH2  0   0.232   -1.8631  -2.9276   2.4238
 A31  H26A  H  HCH2  0   0.245   -2.5534  -4.2173   1.4566
 A31  H27   H  HCH2  0   0.256   -0.8914  -3.7375  -0.3580
 A31  H27A  H  HCH2  0   0.219   -0.1876  -2.4665   0.6197
 A31  HN30  H  HNH1  0   0.369    1.7270  -3.1980   1.2617
 A31  H31   H  HCH2  0   0.234    3.1416  -4.4167   2.6622
 A31  H31A  H  HCH2  0   0.240    1.9708  -5.7178   2.7479
 A31  H32   H  HCH2  0   0.235    2.4857  -6.3362   0.3748
 A31  H32A  H  HCH2  0   0.221    3.6518  -5.0176   0.2896
 A31  H33   H  HCH2  0   0.182    4.9507  -6.0576   2.1698
 A31  H33A  H  HCH2  0   0.188    3.8200  -7.4107   2.1850
 A31  H35   H  HCH2  0   0.193    6.7171  -7.4138   1.5913
 A31  H35A  H  HCH2  0   0.197    5.7620  -8.8926   1.4620
 A31  H36   H  HCH2  0   0.196    7.6980  -9.0949   0.0755
 A31  H36A  H  HCH2  0   0.196    6.2757  -9.0347  -0.9683
 A31  H38   H  HCH2  0   0.196    9.1291  -8.1525  -1.7187
 A31  H38A  H  HCH2  0   0.196    7.6966  -8.2737  -2.7431
 A31  H39   H  HCH2  0   0.196    9.1319  -6.6195  -3.6789
 A31  H39A  H  HCH2  0   0.194    7.6686  -5.8332  -3.0832
 A31  H41   H  HCH2  0   0.187   10.2059  -4.3760  -3.4348
 A31  H41A  H  HCH2  0   0.182    8.6810  -3.7716  -2.7912
 A31  H42   H  HCH2  0   0.221    9.8000  -3.3308  -0.5894
 A31  H42A  H  HCH2  0   0.234   11.3357  -3.8647  -1.2682
 A31  H43   H  HCH2  0   0.243   11.2122  -2.0572  -2.9861
 A31  H43A  H  HCH2  0   0.233    9.6538  -1.5555  -2.3592
 A31  HN44  H  HNH1  0   0.371   10.7016  -0.7363  -0.4046
 A31  H47   H  HCH2  0   0.221   12.2857   0.2825   0.6677
 A31  H47A  H  HCH2  0   0.250   13.9284  -0.2568   0.3553
 A31  H48   H  HCH2  0   0.229   14.0992   1.3938  -1.5289
 A31  H48A  H  HCH2  0   0.219   12.4633   1.9314  -1.1966
 A31  H49   H  HCH2  0   0.219   13.1965   2.5664   1.1407
 A31  H49A  H  HCH2  0   0.215   14.8381   2.1246   0.7156
 A31  H50   H  HCH2  0   0.228   14.7434   3.8079  -1.1842
 A31  H50A  H  HCH2  0   0.229   13.1607   4.3069  -0.6130
 A31  H51   H  HCH1  0   0.262   15.7614   4.4372   0.9737
 A31  H53   H  HCH2  0   0.270   14.4756   7.2163   3.2926
 A31  H53A  H  HCH2  0   0.262   15.8597   6.1615   2.9936
 A31  H54   H  HCR5  0   0.266   16.2422   7.6824   1.2711
 A31  HN56  H  HNR5  0   0.376   13.7432   6.5149  -1.6035
 A31  HN58  H  HNR5  0   0.375   14.0682   9.0641   1.5001
 A31  H59   H  HCR5  0   0.268   15.9552   6.2086  -0.5651

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
 A31  C1   C2    single  1.534  0.020  1.534
 A31  C1   C6    single  1.542  0.020  1.542
 A31  C1   C7    single  1.542  0.020  1.542
 A31  C1   C11   single  1.527  0.020  1.527
 A31  C2   C3    single  1.529  0.020  1.529
 A31  C3   C4    single  1.530  0.020  1.530
 A31  C3   C8    single  1.529  0.020  1.529
 A31  C4   C5    single  1.529  0.020  1.529
 A31  C5   C6    single  1.530  0.020  1.530
 A31  C5   C9    single  1.530  0.020  1.530
 A31  C7   C10   single  1.531  0.020  1.531
 A31  C8   C10   single  1.529  0.020  1.529
 A31  C9   C10   single  1.530  0.020  1.530
 A31  C11  N12   single  1.343  0.020  1.343
 A31  C11  O13   double  1.225  0.020  1.225
 A31  N12  C14   single  1.449  0.020  1.449
 A31  C14  C15   single  1.520  0.020  1.520
 A31  C15  C16   single  1.523  0.020  1.523
 A31  C16  C17   single  1.523  0.020  1.523
 A31  C17  C18   single  1.523  0.020  1.523
 A31  C18  C19   single  1.523  0.020  1.523
 A31  C19  C20   single  1.523  0.020  1.523
 A31  C20  C21   single  1.525  0.020  1.525
 A31  C21  N22   single  1.446  0.020  1.446
 A31  N22  C23   single  1.343  0.020  1.343
 A31  C23  O24   double  1.225  0.020  1.225
 A31  C23  C25   single  1.514  0.020  1.514
 A31  C25  C26   single  1.523  0.020  1.523
 A31  C26  C27   single  1.524  0.020  1.524
 A31  C27  C28   single  1.514  0.020  1.514
 A31  C28  O29   double  1.225  0.020  1.225
 A31  C28  N30   single  1.343  0.020  1.343
 A31  N30  C31   single  1.445  0.020  1.445
 A31  C31  C32   single  1.525  0.020  1.525
 A31  C32  C33   single  1.516  0.020  1.516
 A31  C33  O34   single  1.406  0.020  1.406
 A31  O34  C35   single  1.405  0.020  1.405
 A31  C35  C36   single  1.507  0.020  1.507
 A31  C36  O37   single  1.405  0.020  1.405
 A31  O37  C38   single  1.404  0.020  1.404
 A31  C38  C39   single  1.507  0.020  1.507
 A31  C39  O40   single  1.405  0.020  1.405
 A31  O40  C41   single  1.406  0.020  1.406
 A31  C41  C42   single  1.516  0.020  1.516
 A31  C42  C43   single  1.525  0.020  1.525
 A31  C43  N44   single  1.444  0.020  1.444
 A31  N44  C45   single  1.343  0.020  1.343
 A31  C45  O46   double  1.225  0.020  1.225
 A31  C45  C47   single  1.513  0.020  1.513
 A31  C47  C48   single  1.529  0.020  1.529
 A31  C48  C49   single  1.523  0.020  1.523
 A31  C49  C50   single  1.524  0.020  1.524
 A31  C50  C51   single  1.517  0.020  1.517
 A31  C51  S52   single  1.823  0.020  1.823
 A31  C51  C59   single  1.535  0.020  1.535
 A31  S52  C53   single  1.811  0.020  1.811
 A31  C53  C54   single  1.533  0.020  1.533
 A31  C54  N58   single  1.439  0.020  1.439
 A31  C54  C59   single  1.558  0.020  1.558
 A31  N56  C57   single  1.362  0.020  1.362
 A31  N56  C59   single  1.441  0.020  1.441
 A31  C57  N58   single  1.355  0.020  1.355
 A31  C57  O59   double  1.222  0.020  1.222
 A31  C2   H2    single  0.970  0.020  1.090
 A31  C2   H2A   single  0.970  0.020  1.090
 A31  C3   H3    single  0.970  0.020  1.090
 A31  C4   H4    single  0.970  0.020  1.090
 A31  C4   H4A   single  0.970  0.020  1.090
 A31  C5   H5    single  0.970  0.020  1.090
 A31  C6   H6    single  0.970  0.020  1.090
 A31  C6   H6A   single  0.970  0.020  1.090
 A31  C7   H7    single  0.970  0.020  1.090
 A31  C7   H7A   single  0.970  0.020  1.090
 A31  C8   H8    single  0.970  0.020  1.090
 A31  C8   H8A   single  0.970  0.020  1.090
 A31  C9   H9    single  0.970  0.020  1.090
 A31  C9   H9A   single  0.970  0.020  1.090
 A31  C10  H10   single  0.970  0.020  1.090
 A31  N12  HN12  single  0.860  0.020  1.020
 A31  C14  H14   single  0.970  0.020  1.090
 A31  C14  H14A  single  0.970  0.020  1.090
 A31  C15  H15   single  0.970  0.020  1.090
 A31  C15  H15A  single  0.970  0.020  1.090
 A31  C16  H16   single  0.970  0.020  1.090
 A31  C16  H16A  single  0.970  0.020  1.090
 A31  C17  H17   single  0.970  0.020  1.090
 A31  C17  H17A  single  0.970  0.020  1.090
 A31  C18  H18   single  0.970  0.020  1.090
 A31  C18  H18A  single  0.970  0.020  1.090
 A31  C19  H19   single  0.970  0.020  1.090
 A31  C19  H19A  single  0.970  0.020  1.090
 A31  C20  H20   single  0.970  0.020  1.090
 A31  C20  H20A  single  0.970  0.020  1.090
 A31  C21  H21   single  0.970  0.020  1.090
 A31  C21  H21A  single  0.970  0.020  1.090
 A31  N22  HN22  single  0.860  0.020  1.020
 A31  C25  H25   single  0.970  0.020  1.090
 A31  C25  H25A  single  0.970  0.020  1.090
 A31  C26  H26   single  0.970  0.020  1.090
 A31  C26  H26A  single  0.970  0.020  1.090
 A31  C27  H27   single  0.970  0.020  1.090
 A31  C27  H27A  single  0.970  0.020  1.090
 A31  N30  HN30  single  0.860  0.020  1.020
 A31  C31  H31   single  0.970  0.020  1.090
 A31  C31  H31A  single  0.970  0.020  1.090
 A31  C32  H32   single  0.970  0.020  1.090
 A31  C32  H32A  single  0.970  0.020  1.090
 A31  C33  H33   single  0.970  0.020  1.090
 A31  C33  H33A  single  0.970  0.020  1.090
 A31  C35  H35   single  0.970  0.020  1.090
 A31  C35  H35A  single  0.970  0.020  1.090
 A31  C36  H36   single  0.970  0.020  1.090
 A31  C36  H36A  single  0.970  0.020  1.090
 A31  C38  H38   single  0.970  0.020  1.090
 A31  C38  H38A  single  0.970  0.020  1.090
 A31  C39  H39   single  0.970  0.020  1.090
 A31  C39  H39A  single  0.970  0.020  1.090
 A31  C41  H41   single  0.970  0.020  1.090
 A31  C41  H41A  single  0.970  0.020  1.090
 A31  C42  H42   single  0.970  0.020  1.090
 A31  C42  H42A  single  0.970  0.020  1.090
 A31  C43  H43   single  0.970  0.020  1.090
 A31  C43  H43A  single  0.970  0.020  1.090
 A31  N44  HN44  single  0.860  0.020  1.020
 A31  C47  H47   single  0.970  0.020  1.090
 A31  C47  H47A  single  0.970  0.020  1.090
 A31  C48  H48   single  0.970  0.020  1.090
 A31  C48  H48A  single  0.970  0.020  1.090
 A31  C49  H49   single  0.970  0.020  1.090
 A31  C49  H49A  single  0.970  0.020  1.090
 A31  C50  H50   single  0.970  0.020  1.090
 A31  C50  H50A  single  0.970  0.020  1.090
 A31  C51  H51   single  0.970  0.020  1.090
 A31  C53  H53   single  0.970  0.020  1.090
 A31  C53  H53A  single  0.970  0.020  1.090
 A31  C54  H54   single  0.970  0.020  1.090
 A31  N56  HN56  single  0.890  0.020  1.040
 A31  N58  HN58  single  0.860  0.020  1.020
 A31  C59  H59   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
 A31  C11   C1   C7   111.05  3.000
 A31  C11   C1   C6   109.90  3.000
 A31  C7    C1   C6   108.65  3.000
 A31  C11   C1   C2   109.87  3.000
 A31  C7    C1   C2   108.64  3.000
 A31  C6    C1   C2   108.68  3.000
 A31  H2A   C2   H2   106.75  3.000
 A31  H2A   C2   C3   109.88  3.000
 A31  H2    C2   C3   109.60  3.000
 A31  H2A   C2   C1   110.10  3.000
 A31  H2    C2   C1   110.08  3.000
 A31  C3    C2   C1   110.36  3.000
 A31  H3    C3   C8   109.64  3.000
 A31  H3    C3   C4   109.63  3.000
 A31  C8    C3   C4   109.58  3.000
 A31  H3    C3   C2   108.90  3.000
 A31  C8    C3   C2   109.68  3.000
 A31  C4    C3   C2   109.40  3.000
 A31  H4A   C4   H4   106.74  3.000
 A31  H4A   C4   C5   110.20  3.000
 A31  H4    C4   C5   110.11  3.000
 A31  H4A   C4   C3   110.31  3.000
 A31  H4    C4   C3   110.08  3.000
 A31  C5    C4   C3   109.37  3.000
 A31  H5    C5   C9   109.63  3.000
 A31  H5    C5   C6   108.81  3.000
 A31  C9    C5   C6   109.41  3.000
 A31  H5    C5   C4   109.82  3.000
 A31  C9    C5   C4   109.55  3.000
 A31  C6    C5   C4   109.60  3.000
 A31  H6A   C6   H6   106.63  3.000
 A31  H6A   C6   C5   110.11  3.000
 A31  H6    C6   C5   109.32  3.000
 A31  H6A   C6   C1   109.84  3.000
 A31  H6    C6   C1   110.84  3.000
 A31  C5    C6   C1   110.05  3.000
 A31  H7A   C7   H7   106.50  3.000
 A31  H7A   C7   C10  109.07  3.000
 A31  H7    C7   C10  110.28  3.000
 A31  H7A   C7   C1   110.98  3.000
 A31  H7    C7   C1   109.82  3.000
 A31  C10   C7   C1   110.13  3.000
 A31  H8A   C8   H8   106.79  3.000
 A31  H8A   C8   C10  110.23  3.000
 A31  H8    C8   C10  110.25  3.000
 A31  H8A   C8   C3   110.12  3.000
 A31  H8    C8   C3   110.14  3.000
 A31  C10   C8   C3   109.28  3.000
 A31  H9A   C9   H9   106.70  3.000
 A31  H9A   C9   C10  110.15  3.000
 A31  H9    C9   C10  110.24  3.000
 A31  H9A   C9   C5   110.03  3.000
 A31  H9    C9   C5   110.17  3.000
 A31  C10   C9   C5   109.51  3.000
 A31  H10   C10  C9   109.68  3.000
 A31  H10   C10  C8   109.81  3.000
 A31  C9    C10  C8   109.54  3.000
 A31  H10   C10  C7   108.79  3.000
 A31  C9    C10  C7   109.35  3.000
 A31  C8    C10  C7   109.66  3.000
 A31  O13   C11  N12  121.22  3.000
 A31  O13   C11  C1   122.71  3.000
 A31  N12   C11  C1   116.06  3.000
 A31  HN12  N12  C14  117.80  3.000
 A31  HN12  N12  C11  119.41  3.000
 A31  C14   N12  C11  122.77  3.000
 A31  H14A  C14  H14  106.70  3.000
 A31  H14A  C14  C15  109.61  3.000
 A31  H14   C14  C15  109.80  3.000
 A31  H14A  C14  N12  109.56  3.000
 A31  H14   C14  N12  110.12  3.000
 A31  C15   C14  N12  110.94  3.000
 A31  H15A  C15  H15  106.66  3.000
 A31  H15A  C15  C16  109.73  3.000
 A31  H15   C15  C16  109.37  3.000
 A31  H15A  C15  C14  109.76  3.000
 A31  H15   C15  C14  109.40  3.000
 A31  C16   C15  C14  111.78  3.000
 A31  H16A  C16  H16  106.12  3.000
 A31  H16A  C16  C17  109.32  3.000
 A31  H16   C16  C17  109.31  3.000
 A31  H16A  C16  C15  109.18  3.000
 A31  H16   C16  C15  109.49  3.000
 A31  C17   C16  C15  113.17  3.000
 A31  H17A  C17  H17  106.08  3.000
 A31  H17A  C17  C18  109.53  3.000
 A31  H17   C17  C18  109.30  3.000
 A31  H17A  C17  C16  109.45  3.000
 A31  H17   C17  C16  109.36  3.000
 A31  C18   C17  C16  112.88  3.000
 A31  H18A  C18  H18  106.00  3.000
 A31  H18A  C18  C19  109.27  3.000
 A31  H18   C18  C19  109.29  3.000
 A31  H18A  C18  C17  109.22  3.000
 A31  H18   C18  C17  109.40  3.000
 A31  C19   C18  C17  113.38  3.000
 A31  H19A  C19  H19  106.05  3.000
 A31  H19A  C19  C20  109.66  3.000
 A31  H19   C19  C20  109.36  3.000
 A31  H19A  C19  C18  109.40  3.000
 A31  H19   C19  C18  109.33  3.000
 A31  C20   C19  C18  112.82  3.000
 A31  H20A  C20  H20  106.58  3.000
 A31  H20A  C20  C21  109.14  3.000
 A31  H20   C20  C21  109.18  3.000
 A31  H20A  C20  C19  109.54  3.000
 A31  H20   C20  C19  109.83  3.000
 A31  C21   C20  C19  112.41  3.000
 A31  H21A  C21  H21  106.78  3.000
 A31  H21A  C21  N22  108.97  3.000
 A31  H21   C21  N22  107.48  3.000
 A31  H21A  C21  C20  110.18  3.000
 A31  H21   C21  C20  109.98  3.000
 A31  N22   C21  C20  113.22  3.000
 A31  HN22  N22  C23  118.30  3.000
 A31  HN22  N22  C21  117.28  3.000
 A31  C23   N22  C21  123.86  3.000
 A31  C25   C23  O24  121.94  3.000
 A31  C25   C23  N22  115.14  3.000
 A31  O24   C23  N22  122.92  3.000
 A31  H25A  C25  H25  106.11  3.000
 A31  H25A  C25  C26  110.22  3.000
 A31  H25   C25  C26  109.41  3.000
 A31  H25A  C25  C23  110.89  3.000
 A31  H25   C25  C23  107.09  3.000
 A31  C26   C25  C23  112.84  3.000
 A31  H26A  C26  H26  106.89  3.000
 A31  H26A  C26  C27  109.79  3.000
 A31  H26   C26  C27  109.50  3.000
 A31  H26A  C26  C25  109.78  3.000
 A31  H26   C26  C25  109.66  3.000
 A31  C27   C26  C25  111.13  3.000
 A31  H27A  C27  H27  106.35  3.000
 A31  H27A  C27  C28  111.03  3.000
 A31  H27   C27  C28  107.18  3.000
 A31  H27A  C27  C26  110.23  3.000
 A31  H27   C27  C26  109.48  3.000
 A31  C28   C27  C26  112.34  3.000
 A31  N30   C28  O29  122.92  3.000
 A31  N30   C28  C27  115.33  3.000
 A31  O29   C28  C27  121.75  3.000
 A31  HN30  N30  C31  117.44  3.000
 A31  HN30  N30  C28  118.41  3.000
 A31  C31   N30  C28  123.73  3.000
 A31  H31A  C31  H31  106.90  3.000
 A31  H31A  C31  C32  110.48  3.000
 A31  H31   C31  C32  110.01  3.000
 A31  H31A  C31  N30  108.66  3.000
 A31  H31   C31  N30  107.79  3.000
 A31  C32   C31  N30  112.78  3.000
 A31  H32A  C32  H32  107.42  3.000
 A31  H32A  C32  C33  109.22  3.000
 A31  H32   C32  C33  110.04  3.000
 A31  H32A  C32  C31  109.30  3.000
 A31  H32   C32  C31  109.49  3.000
 A31  C33   C32  C31  111.29  3.000
 A31  H33A  C33  H33  106.53  3.000
 A31  H33A  C33  O34  110.95  3.000
 A31  H33   C33  O34  110.28  3.000
 A31  H33A  C33  C32  110.13  3.000
 A31  H33   C33  C32  109.86  3.000
 A31  O34   C33  C32  109.07  3.000
 A31  C35   O34  C33  113.17  3.000
 A31  H35A  C35  H35  106.81  3.000
 A31  H35A  C35  C36  108.53  3.000
 A31  H35   C35  C36  109.55  3.000
 A31  H35A  C35  O34  111.43  3.000
 A31  H35   C35  O34  110.83  3.000
 A31  C36   C35  O34  109.61  3.000
 A31  H36A  C36  H36  106.81  3.000
 A31  H36A  C36  O37  110.89  3.000
 A31  H36   C36  O37  111.40  3.000
 A31  H36A  C36  C35  110.41  3.000
 A31  H36   C36  C35  108.06  3.000
 A31  O37   C36  C35  109.21  3.000
 A31  C38   O37  C36  113.31  3.000
 A31  H38A  C38  H38  106.79  3.000
 A31  H38A  C38  C39  107.81  3.000
 A31  H38   C38  C39  110.45  3.000
 A31  H38A  C38  O37  111.27  3.000
 A31  H38   C38  O37  111.09  3.000
 A31  C39   C38  O37  109.37  3.000
 A31  H39A  C39  H39  106.77  3.000
 A31  H39A  C39  O40  110.77  3.000
 A31  H39   C39  O40  111.30  3.000
 A31  H39A  C39  C38  109.52  3.000
 A31  H39   C39  C38  108.42  3.000
 A31  O40   C39  C38  109.97  3.000
 A31  C41   O40  C39  112.70  3.000
 A31  H41A  C41  H41  106.40  3.000
 A31  H41A  C41  C42  109.69  3.000
 A31  H41   C41  C42  110.09  3.000
 A31  H41A  C41  O40  110.34  3.000
 A31  H41   C41  O40  110.82  3.000
 A31  C42   C41  O40  109.46  3.000
 A31  H42A  C42  H42  107.36  3.000
 A31  H42A  C42  C43  109.64  3.000
 A31  H42   C42  C43  109.42  3.000
 A31  H42A  C42  C41  110.20  3.000
 A31  H42   C42  C41  109.33  3.000
 A31  C43   C42  C41  110.83  3.000
 A31  H43A  C43  H43  106.92  3.000
 A31  H43A  C43  N44  108.12  3.000
 A31  H43   C43  N44  108.45  3.000
 A31  H43A  C43  C42  109.84  3.000
 A31  H43   C43  C42  110.44  3.000
 A31  N44   C43  C42  112.87  3.000
 A31  HN44  N44  C45  118.31  3.000
 A31  HN44  N44  C43  117.24  3.000
 A31  C45   N44  C43  124.43  3.000
 A31  C47   C45  O46  121.45  3.000
 A31  C47   C45  N44  115.34  3.000
 A31  O46   C45  N44  123.17  3.000
 A31  H47A  C47  H47  107.02  3.000
 A31  H47A  C47  C48  109.61  3.000
 A31  H47   C47  C48  109.54  3.000
 A31  H47A  C47  C45  107.97  3.000
 A31  H47   C47  C45  111.52  3.000
 A31  C48   C47  C45  111.07  3.000
 A31  H48A  C48  H48  106.60  3.000
 A31  H48A  C48  C49  109.52  3.000
 A31  H48   C48  C49  109.50  3.000
 A31  H48A  C48  C47  109.19  3.000
 A31  H48   C48  C47  109.59  3.000
 A31  C49   C48  C47  112.28  3.000
 A31  H49A  C49  H49  106.31  3.000
 A31  H49A  C49  C50  109.72  3.000
 A31  H49   C49  C50  109.72  3.000
 A31  H49A  C49  C48  109.47  3.000
 A31  H49   C49  C48  109.37  3.000
 A31  C50   C49  C48  112.09  3.000
 A31  H50A  C50  H50  106.65  3.000
 A31  H50A  C50  C51  109.67  3.000
 A31  H50   C50  C51  107.71  3.000
 A31  H50A  C50  C49  109.54  3.000
 A31  H50   C50  C49  109.28  3.000
 A31  C51   C50  C49  113.73  3.000
 A31  H51   C51  C59  107.84  3.000
 A31  H51   C51  S52  107.71  3.000
 A31  C59   C51  S52  104.51  3.000
 A31  H51   C51  C50  109.12  3.000
 A31  C59   C51  C50  114.43  3.000
 A31  S52   C51  C50  112.89  3.000
 A31  C53   S52  C51   89.12  3.000
 A31  H53A  C53  H53  108.13  3.000
 A31  H53A  C53  C54  110.16  3.000
 A31  H53   C53  C54  112.17  3.000
 A31  H53A  C53  S52  109.66  3.000
 A31  H53   C53  S52  110.33  3.000
 A31  C54   C53  S52  106.38  3.000
 A31  H54   C54  C59  111.78  3.000
 A31  H54   C54  N58  110.95  3.000
 A31  C59   C54  N58  102.29  3.000
 A31  H54   C54  C53  109.29  3.000
 A31  C59   C54  C53  108.90  3.000
 A31  N58   C54  C53  113.49  3.000
 A31  HN56  N56  C59  121.74  3.000
 A31  HN56  N56  C57  120.02  3.000
 A31  C59   N56  C57  113.36  3.000
 A31  O59   C57  N58  126.60  3.000
 A31  O59   C57  N56  126.26  3.000
 A31  N58   C57  N56  107.14  3.000
 A31  HN58  N58  C57  122.16  3.000
 A31  HN58  N58  C54  123.09  3.000
 A31  C57   N58  C54  114.08  3.000
 A31  H59   C59  N56  111.17  3.000
 A31  H59   C59  C54  111.82  3.000
 A31  N56   C59  C54  102.70  3.000
 A31  H59   C59  C51  109.33  3.000
 A31  N56   C59  C51  113.02  3.000
 A31  C54   C59  C51  108.66  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
 A31  CONST_01  N56   C57  N58  C54     0.00   0.0  0
 A31  CONST_02  C59   N56  C57  N58     0.00   0.0  0
 A31  CONST_03  O59   C57  N58  C54   180.00   0.0  0
 A31  CONST_04  O59   C57  N56  C59   180.00   0.0  0
 A31  CONST_05  HN58  N58  C57  N56   180.00   0.0  0
 A31  CONST_07  C14   N12  C11  C1    180.00   0.0  0
 A31  CONST_08  HN12  N12  C11  C1      0.00   0.0  0
 A31  CONST_09  C14   N12  C11  O13     0.00   0.0  0
 A31  CONST_10  O24   C23  N22  C21     0.00   0.0  0
 A31  CONST_11  C25   C23  N22  C21   180.00   0.0  0
 A31  CONST_12  C31   N30  C28  C27   180.00   0.0  0
 A31  CONST_13  C31   N30  C28  O29     0.00   0.0  0
 A31  CONST_14  O46   C45  N44  C43     0.00   0.0  0
 A31  CONST_15  C47   C45  N44  C43   180.00   0.0  0
 A31  CONST_16  HN22  N22  C23  O24   180.00   0.0  0
 A31  CONST_17  HN30  N30  C28  C27     0.00   0.0  0
 A31  CONST_18  HN44  N44  C45  O46   180.00   0.0  0
 A31  Var_01    C54   C53  S52  C51    40.50  30.0  1
 A31  Var_02    C51   C50  C49  C48  -173.30  30.0  3
 A31  Var_03    C15   C14  N12  C11   175.17  30.0  3
 A31  Var_04    C16   C15  C14  N12  -177.03  30.0  3
 A31  Var_05    C17   C16  C15  C14  -179.46  30.0  3
 A31  Var_06    C18   C17  C16  C15  -177.99  30.0  3
 A31  Var_07    C19   C18  C17  C16  -179.85  30.0  3
 A31  Var_08    C20   C19  C18  C17  -178.27  30.0  3
 A31  Var_09    C21   C20  C19  C18   179.90  30.0  3
 A31  Var_10    N22   C21  C20  C19  -176.86  30.0  3
 A31  Var_11    C23   N22  C21  C20   -85.15  30.0  3
 A31  Var_12    C26   C25  C23  N22   139.59  30.0  3
 A31  Var_13    C27   C26  C25  C23   178.01  30.0  3
 A31  Var_14    C28   C27  C26  C25  -176.71  30.0  3
 A31  Var_15    O29   C28  C27  C26    49.06  30.0  3
 A31  Var_16    C32   C31  N30  C28    89.07  30.0  3
 A31  Var_17    C33   C32  C31  N30   178.45  30.0  3
 A31  Var_18    O34   C33  C32  C31  -176.53  30.0  3
 A31  Var_19    C36   C35  O34  C33  -172.21  30.0  3
 A31  Var_20    O37   C36  C35  O34    63.24  30.0  3
 A31  Var_21    C39   C38  O37  C36   173.03  30.0  3
 A31  Var_22    O40   C39  C38  O37    63.86  30.0  3
 A31  Var_23    C42   C41  O40  C39   176.12  30.0  3
 A31  Var_24    C43   C42  C41  O40  -176.81  30.0  3
 A31  Var_25    N44   C43  C42  C41   177.04  30.0  3
 A31  Var_26    C45   N44  C43  C42   101.24  30.0  3
 A31  Var_27    C48   C47  C45  N44  -108.66  30.0  3
 A31  Var_28    C49   C48  C47  C45  -177.22  30.0  3
 A31  Var_29    C50   C49  C48  C47  -175.39  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
 A31  chir_01  C1   C6   C2   C11  negativ
 A31  chir_02  C3   C2   C4   C8   positiv
 A31  chir_03  C5   C4   C6   C9   positiv
 A31  chir_04  C10  C9   C8   C7   negativ
 A31  chir_05  C51  C50  S52  C59  positiv
 A31  chir_06  C54  N58  C59  C53  positiv
 A31  chir_07  C59  N56  C51  C54  positiv

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
 A31  plan-1  C1    0.020
 A31  plan-1  C11   0.020
 A31  plan-1  N12   0.020
 A31  plan-1  O13   0.020
 A31  plan-1  C14   0.020
 A31  plan-1  HN12  0.020
 A31  plan-2  C21   0.020
 A31  plan-2  N22   0.020
 A31  plan-2  C23   0.020
 A31  plan-2  O24   0.020
 A31  plan-2  C25   0.020
 A31  plan-2  HN22  0.020
 A31  plan-3  C27   0.020
 A31  plan-3  C28   0.020
 A31  plan-3  O29   0.020
 A31  plan-3  N30   0.020
 A31  plan-3  C31   0.020
 A31  plan-3  HN30  0.020
 A31  plan-4  C43   0.020
 A31  plan-4  N44   0.020
 A31  plan-4  C45   0.020
 A31  plan-4  O46   0.020
 A31  plan-4  C47   0.020
 A31  plan-4  HN44  0.020
 A31  plan-5  C54   0.020
 A31  plan-5  N56   0.020
 A31  plan-5  C57   0.020
 A31  plan-5  N58   0.020
 A31  plan-5  C59   0.020
 A31  plan-5  O59   0.020
 A31  plan-5  HN56  0.020
 A31  plan-5  HN58  0.020

