# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 05:08:09 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCNC(=O)[C@H](Cc1ccc(OCc2ccc3ccccc3n2)cc1)NC(=O)[C@H]4CC[C@H](CN)CC4
#
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
 89M  89M  Nalpha-[trans-4-(aminomethyl)cyclohexane-1-carbonyl]-N-octyl-O-[(quinolin-2-yl)methyl]-L-tyrosinamide  ligand  90  42  .  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_89M
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
 89M  CAA  C  CH3   0  -0.662   13.3202   3.8037  -1.7732
 89M  CAO  C  CH2   0  -0.419   12.5174   2.9102  -0.8379
 89M  CAQ  C  CH2   0  -0.406   11.0113   3.0839  -0.9940
 89M  CAR  C  CH2   0  -0.412   10.2013   2.1960  -0.0574
 89M  CAS  C  CH2   0  -0.411    8.6956   2.3566  -0.2277
 89M  CAT  C  CH2   0  -0.421    7.8853   1.4712   0.7112
 89M  CAU  C  CH2   0  -0.427    6.3821   1.6081   0.5060
 89M  CAV  C  CH2   0  -0.279    5.5868   0.7206   1.4567
 89M  NBD  N  NH1   0  -0.648    4.1550   0.8028   1.2551
 89M  C    C  C     0   0.564    3.5162   0.1018   0.3092
 89M  O    O  O     0  -0.496    4.0844  -0.6909  -0.4256
 89M  CA   C  CH1   0  -0.184    2.0169   0.3894   0.1248
 89M  N    N  NH1   0  -0.632    1.3531  -0.8132  -0.3049
 89M  CBH  C  C     0   0.603    1.3971  -1.9483   0.4102
 89M  OAD  O  O     0  -0.504    1.9506  -2.0046   1.5014
 89M  CBO  C  CH1   0  -0.384    0.7574  -3.1576  -0.2378
 89M  CAY  C  CH2   0  -0.413    1.8561  -4.0122  -0.8851
 89M  CAW  C  CH2   0  -0.425    1.2827  -5.2825  -1.4986
 89M  CBN  C  CH1   0  -0.236    0.4956  -6.1054  -0.4824
 89M  CAP  C  CH2   0  -0.264   -0.0503  -7.3758  -1.1222
 89M  NAB  N  NH2   0  -0.797   -0.7151  -8.2326  -0.1516
 89M  CAX  C  CH2   0  -0.410   -0.6017  -5.2495   0.1461
 89M  CAZ  C  CH2   0  -0.418   -0.0424  -3.9773   0.7713
 89M  CB   C  CH2   0  -0.575    1.3038   1.0635   1.3102
 89M  CG   C  CR6   0   0.141   -0.1548   1.2784   1.0257
 89M  CD2  C  CR16  0  -0.290   -0.5875   2.3867   0.2978
 89M  CE2  C  CR16  0  -0.335   -1.9243   2.5765  -0.0007
 89M  CD1  C  CR16  0  -0.297   -1.1134   0.3647   1.4409
 89M  CE1  C  CR16  0  -0.366   -2.4632   0.5352   1.1521
 89M  CZ   C  CR6   0   0.382   -2.8744   1.6481   0.4256
 89M  OH   O  O2    0  -0.477   -4.1571   1.9101   0.0907
 89M  CBA  C  CH2   0  -0.248   -5.1709   1.0642   0.5858
 89M  CBK  C  CR6   0   0.199   -6.5059   1.6375   0.2005
 89M  NBC  N  N     0  -0.459   -7.4453   0.7721  -0.0722
 89M  CBM  C  CR66  0   0.201   -8.6888   1.2218  -0.3655
 89M  CAM  C  CR16  0  -0.299   -9.7032   0.2808  -0.6522
 89M  CAF  C  CR16  0  -0.257  -10.9702   0.7032  -0.9536
 89M  CAE  C  CR16  0  -0.255  -11.2819   2.0788  -0.9860
 89M  CAL  C  CR16  0  -0.313  -10.3172   3.0109  -0.7148
 89M  CBL  C  CR66  0   0.082   -9.0029   2.6022  -0.3979
 89M  CAN  C  CR16  0  -0.180   -7.9625   3.5102  -0.1030
 89M  CAK  C  CR16  0  -0.316   -6.7188   3.0370   0.1971
 89M  H1   H  HCH3  0   0.216   13.1088   4.8590  -1.5902
 89M  H2   H  HCH3  0   0.226   14.3933   3.6560  -1.6459
 89M  H3   H  HCH3  0   0.216   13.0812   3.5978  -2.8182
 89M  H4   H  HCH2  0   0.210   12.7807   1.8632  -1.0178
 89M  H5   H  HCH2  0   0.210   12.7998   3.1191   0.1987
 89M  H6   H  HCH2  0   0.206   10.7474   4.1327  -0.8173
 89M  H7   H  HCH2  0   0.206   10.7280   2.8707  -2.0309
 89M  H8   H  HCH2  0   0.207   10.4746   1.1484  -0.2264
 89M  H9   H  HCH2  0   0.207   10.4764   2.4177   0.9796
 89M  H10  H  HCH2  0   0.208    8.4201   3.4043  -0.0642
 89M  H11  H  HCH2  0   0.208    8.4223   2.1288  -1.2637
 89M  H12  H  HCH2  0   0.212    8.1775   0.4256   0.5634
 89M  H13  H  HCH2  0   0.212    8.1395   1.7144   1.7486
 89M  H14  H  HCH2  0   0.217    6.0805   2.6504   0.6496
 89M  H15  H  HCH2  0   0.223    6.1289   1.3465  -0.5251
 89M  H16  H  HCH2  0   0.235    5.8997  -0.3192   1.3478
 89M  H17  H  HCH2  0   0.245    5.7871   1.0054   2.4903
 89M  H18  H  HNH1  0   0.408    3.6480   1.4655   1.8157
 89M  H19  H  HCH1  0   0.301    1.9652   1.0815  -0.7215
 89M  H20  H  HNH1  0   0.401    0.9039  -0.8165  -1.2047
 89M  H21  H  HCH1  0   0.242    0.0809  -2.8234  -1.0334
 89M  H22  H  HCH2  0   0.238    2.3800  -3.4272  -1.6451
 89M  H23  H  HCH2  0   0.221    2.5985  -4.2735  -0.1246
 89M  H24  H  HCH2  0   0.209    0.6252  -5.0184  -2.3357
 89M  H25  H  HCH2  0   0.229    2.0949  -5.8812  -1.9202
 89M  H26  H  HCH1  0   0.206    1.1916  -6.4015   0.3160
 89M  H27  H  HCH2  0   0.206   -0.7817  -7.0991  -1.8885
 89M  H28  H  HCH2  0   0.195    0.7718  -7.8798  -1.6524
 89M  H29  H  HNH2  0   0.345   -1.1309  -9.0220  -0.6290
 89M  H30  H  HNH2  0   0.336   -0.0241  -8.6280   0.4745
 89M  H32  H  HCH2  0   0.201   -1.3375  -4.9937  -0.6264
 89M  H33  H  HCH2  0   0.230   -1.1381  -5.8279   0.9004
 89M  H34  H  HCH2  0   0.218    0.6040  -4.2421   1.6128
 89M  H35  H  HCH2  0   0.231   -0.8574  -3.3735   1.1804
 89M  H36  H  HCH2  0   0.269    1.4262   0.4621   2.2115
 89M  H37  H  HCH2  0   0.258    1.7682   2.0351   1.4980
 89M  H38  H  HCR6  0   0.249    0.1330   3.1241  -0.0382
 89M  H39  H  HCR6  0   0.261   -2.2421   3.4476  -0.5601
 89M  H40  H  HCR6  0   0.248   -0.8104  -0.5056   2.0111
 89M  H41  H  HCR6  0   0.280   -3.1683  -0.2084   1.4983
 89M  H42  H  HCH2  0   0.251   -5.0839   0.0489   0.1860
 89M  H43  H  HCH2  0   0.252   -5.1135   0.9940   1.6801
 89M  H44  H  HCR6  0   0.261   -9.4559  -0.7728  -0.6258
 89M  H45  H  HCR6  0   0.264  -11.7435  -0.0226  -1.1699
 89M  H46  H  HCR6  0   0.264  -12.2885   2.3927  -1.2284
 89M  H47  H  HCR6  0   0.263  -10.5486   4.0689  -0.7392
 89M  H48  H  HCR6  0   0.272   -8.1610   4.5751  -0.1133
 89M  H49  H  HCR6  0   0.269   -5.9116   3.7166   0.4314

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
 89M  CAW  CAY  single    1.523  0.020  1.523
 89M  CAW  CBN  single    1.526  0.020  1.526
 89M  NAB  CAP  single    1.455  0.020  1.455
 89M  CAP  CBN  single    1.524  0.020  1.524
 89M  CAY  CBO  single    1.535  0.020  1.535
 89M  CBN  CAX  single    1.527  0.020  1.527
 89M  CB   CG   single    1.502  0.020  1.502
 89M  CB   CA   single    1.539  0.020  1.539
 89M  CBO  CBH  single    1.514  0.020  1.514
 89M  CBO  CAZ  single    1.526  0.020  1.526
 89M  CAX  CAZ  single    1.524  0.020  1.524
 89M  N    CBH  single    1.342  0.020  1.342
 89M  N    CA   single    1.439  0.020  1.439
 89M  CD2  CG   aromatic  1.395  0.020  1.395
 89M  CD2  CE2  aromatic  1.383  0.020  1.383
 89M  CG   CD1  aromatic  1.388  0.020  1.388
 89M  CBH  OAD  double    1.225  0.020  1.225
 89M  CE2  CZ   aromatic  1.395  0.020  1.395
 89M  CA   C    single    1.538  0.020  1.538
 89M  CD1  CE1  aromatic  1.391  0.020  1.391
 89M  CZ   CE1  aromatic  1.391  0.020  1.391
 89M  CZ   OH   single    1.351  0.020  1.351
 89M  OH   CBA  single    1.410  0.020  1.410
 89M  CAN  CAK  aromatic  1.364  0.020  1.364
 89M  CAN  CBL  aromatic  1.412  0.020  1.412
 89M  CAK  CBK  aromatic  1.416  0.020  1.416
 89M  CAL  CBL  aromatic  1.412  0.020  1.412
 89M  CAL  CAE  aromatic  1.369  0.020  1.369
 89M  CBL  CBM  aromatic  1.416  0.020  1.416
 89M  CAE  CAF  aromatic  1.411  0.020  1.411
 89M  CBA  CBK  single    1.503  0.020  1.503
 89M  CBK  NBC  aromatic  1.306  0.020  1.306
 89M  CBM  NBC  aromatic  1.354  0.020  1.354
 89M  CBM  CAM  aromatic  1.413  0.020  1.413
 89M  CAF  CAM  aromatic  1.369  0.020  1.369
 89M  C    O    double    1.221  0.020  1.221
 89M  C    NBD  single    1.339  0.020  1.339
 89M  NBD  CAV  single    1.448  0.020  1.448
 89M  CAV  CAU  single    1.524  0.020  1.524
 89M  CAU  CAT  single    1.523  0.020  1.523
 89M  CAR  CAQ  single    1.524  0.020  1.524
 89M  CAR  CAS  single    1.524  0.020  1.524
 89M  CAT  CAS  single    1.524  0.020  1.524
 89M  CAQ  CAO  single    1.524  0.020  1.524
 89M  CAO  CAA  single    1.522  0.020  1.522
 89M  CAA  H1   single    0.970  0.020  1.090
 89M  CAA  H2   single    0.970  0.020  1.090
 89M  CAA  H3   single    0.970  0.020  1.090
 89M  CAO  H4   single    0.970  0.020  1.090
 89M  CAO  H5   single    0.970  0.020  1.090
 89M  CAQ  H6   single    0.970  0.020  1.090
 89M  CAQ  H7   single    0.970  0.020  1.090
 89M  CAR  H8   single    0.970  0.020  1.090
 89M  CAR  H9   single    0.970  0.020  1.090
 89M  CAS  H10  single    0.970  0.020  1.090
 89M  CAS  H11  single    0.970  0.020  1.090
 89M  CAT  H12  single    0.970  0.020  1.090
 89M  CAT  H13  single    0.970  0.020  1.090
 89M  CAU  H14  single    0.970  0.020  1.090
 89M  CAU  H15  single    0.970  0.020  1.090
 89M  CAV  H16  single    0.970  0.020  1.090
 89M  CAV  H17  single    0.970  0.020  1.090
 89M  NBD  H18  single    0.860  0.020  1.020
 89M  CA   H19  single    0.970  0.020  1.090
 89M  N    H20  single    0.860  0.020  1.020
 89M  CBO  H21  single    0.970  0.020  1.090
 89M  CAY  H22  single    0.970  0.020  1.090
 89M  CAY  H23  single    0.970  0.020  1.090
 89M  CAW  H24  single    0.970  0.020  1.090
 89M  CAW  H25  single    0.970  0.020  1.090
 89M  CBN  H26  single    0.970  0.020  1.090
 89M  CAP  H27  single    0.970  0.020  1.090
 89M  CAP  H28  single    0.970  0.020  1.090
 89M  NAB  H29  single    0.890  0.020  1.040
 89M  NAB  H30  single    0.890  0.020  1.040
 89M  CAX  H32  single    0.970  0.020  1.090
 89M  CAX  H33  single    0.970  0.020  1.090
 89M  CAZ  H34  single    0.970  0.020  1.090
 89M  CAZ  H35  single    0.970  0.020  1.090
 89M  CB   H36  single    0.970  0.020  1.090
 89M  CB   H37  single    0.970  0.020  1.090
 89M  CD2  H38  single    0.930  0.020  1.080
 89M  CE2  H39  single    0.930  0.020  1.080
 89M  CD1  H40  single    0.930  0.020  1.080
 89M  CE1  H41  single    0.930  0.020  1.080
 89M  CBA  H42  single    0.970  0.020  1.090
 89M  CBA  H43  single    0.970  0.020  1.090
 89M  CAM  H44  single    0.930  0.020  1.080
 89M  CAF  H45  single    0.930  0.020  1.080
 89M  CAE  H46  single    0.930  0.020  1.080
 89M  CAL  H47  single    0.930  0.020  1.080
 89M  CAN  H48  single    0.930  0.020  1.080
 89M  CAK  H49  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
 89M  H3   CAA  H2   107.56  3.000
 89M  H3   CAA  H1   107.49  3.000
 89M  H2   CAA  H1   107.57  3.000
 89M  H3   CAA  CAO  111.22  3.000
 89M  H2   CAA  CAO  111.57  3.000
 89M  H1   CAA  CAO  111.24  3.000
 89M  H5   CAO  H4   106.04  3.000
 89M  H5   CAO  CAQ  109.28  3.000
 89M  H4   CAO  CAQ  109.27  3.000
 89M  H5   CAO  CAA  109.50  3.000
 89M  H4   CAO  CAA  109.48  3.000
 89M  CAQ  CAO  CAA  113.03  3.000
 89M  H7   CAQ  H6   106.06  3.000
 89M  H7   CAQ  CAR  109.31  3.000
 89M  H6   CAQ  CAR  109.30  3.000
 89M  H7   CAQ  CAO  109.28  3.000
 89M  H6   CAQ  CAO  109.31  3.000
 89M  CAR  CAQ  CAO  113.32  3.000
 89M  H9   CAR  H8   106.07  3.000
 89M  H9   CAR  CAS  109.42  3.000
 89M  H8   CAR  CAS  109.27  3.000
 89M  H9   CAR  CAQ  109.30  3.000
 89M  H8   CAR  CAQ  109.26  3.000
 89M  CAS  CAR  CAQ  113.28  3.000
 89M  H11  CAS  H10  106.09  3.000
 89M  H11  CAS  CAT  109.22  3.000
 89M  H10  CAS  CAT  109.27  3.000
 89M  H11  CAS  CAR  109.29  3.000
 89M  H10  CAS  CAR  109.43  3.000
 89M  CAT  CAS  CAR  113.29  3.000
 89M  H13  CAT  H12  106.13  3.000
 89M  H13  CAT  CAU  109.67  3.000
 89M  H12  CAT  CAU  109.31  3.000
 89M  H13  CAT  CAS  109.34  3.000
 89M  H12  CAT  CAS  109.24  3.000
 89M  CAU  CAT  CAS  112.93  3.000
 89M  H15  CAU  H14  106.72  3.000
 89M  H15  CAU  CAV  109.15  3.000
 89M  H14  CAU  CAV  109.20  3.000
 89M  H15  CAU  CAT  109.51  3.000
 89M  H14  CAU  CAT  109.86  3.000
 89M  CAV  CAU  CAT  112.24  3.000
 89M  H17  CAV  H16  106.90  3.000
 89M  H17  CAV  NBD  107.37  3.000
 89M  H16  CAV  NBD  108.89  3.000
 89M  H17  CAV  CAU  110.07  3.000
 89M  H16  CAV  CAU  110.05  3.000
 89M  NBD  CAV  CAU  113.32  3.000
 89M  H18  NBD  C    119.89  3.000
 89M  H18  NBD  CAV  117.29  3.000
 89M  C    NBD  CAV  122.69  3.000
 89M  CA   C    O    120.19  3.000
 89M  O    C    NBD  122.87  3.000
 89M  CA   C    NBD  116.86  3.000
 89M  H19  CA   CB   107.26  3.000
 89M  H19  CA   N    106.00  3.000
 89M  CB   CA   N    112.48  3.000
 89M  H19  CA   C    104.89  3.000
 89M  N    CA   C    109.22  3.000
 89M  CB   CA   C    116.19  3.000
 89M  H20  N    CBH  119.25  3.000
 89M  H20  N    CA   118.41  3.000
 89M  CBH  N    CA   122.17  3.000
 89M  CBO  CBH  OAD  122.39  3.000
 89M  OAD  CBH  N    121.89  3.000
 89M  CBO  CBH  N    115.70  3.000
 89M  H21  CBO  CAZ  108.67  3.000
 89M  H21  CBO  CAY  107.78  3.000
 89M  CAZ  CBO  CAY  110.79  3.000
 89M  H21  CBO  CBH  109.13  3.000
 89M  CAZ  CBO  CBH  111.56  3.000
 89M  CAY  CBO  CBH  108.83  3.000
 89M  H23  CAY  H22  106.61  3.000
 89M  H23  CAY  CAW  109.65  3.000
 89M  H22  CAY  CAW  110.29  3.000
 89M  H23  CAY  CBO  108.99  3.000
 89M  H22  CAY  CBO  109.78  3.000
 89M  CAW  CAY  CBO  111.39  3.000
 89M  H25  CAW  H24  106.43  3.000
 89M  H25  CAW  CBN  110.16  3.000
 89M  H24  CAW  CBN  109.20  3.000
 89M  H25  CAW  CAY  109.41  3.000
 89M  H24  CAW  CAY  109.41  3.000
 89M  CBN  CAW  CAY  112.07  3.000
 89M  H26  CBN  CAX  107.87  3.000
 89M  H26  CBN  CAP  107.88  3.000
 89M  CAX  CBN  CAP  112.50  3.000
 89M  H26  CBN  CAW  107.59  3.000
 89M  CAX  CBN  CAW  110.03  3.000
 89M  CAP  CBN  CAW  110.78  3.000
 89M  H28  CAP  H27  106.12  3.000
 89M  H28  CAP  NAB  113.14  3.000
 89M  H27  CAP  NAB  108.08  3.000
 89M  H28  CAP  CBN  108.45  3.000
 89M  H27  CAP  CBN  108.81  3.000
 89M  NAB  CAP  CBN  111.99  3.000
 89M  H30  NAB  H29  105.51  3.000
 89M  H30  NAB  CAP  109.29  3.000
 89M  H29  NAB  CAP  109.41  3.000
 89M  H33  CAX  H32  106.30  3.000
 89M  H33  CAX  CAZ  109.83  3.000
 89M  H32  CAX  CAZ  109.90  3.000
 89M  H33  CAX  CBN  109.92  3.000
 89M  H32  CAX  CBN  108.83  3.000
 89M  CAZ  CAX  CBN  111.90  3.000
 89M  H35  CAZ  H34  106.64  3.000
 89M  H35  CAZ  CAX  109.93  3.000
 89M  H34  CAZ  CAX  109.30  3.000
 89M  H35  CAZ  CBO  109.95  3.000
 89M  H34  CAZ  CBO  109.21  3.000
 89M  CAX  CAZ  CBO  111.68  3.000
 89M  H37  CB   H36  107.49  3.000
 89M  H37  CB   CG   108.55  3.000
 89M  H36  CB   CG   110.16  3.000
 89M  H37  CB   CA   108.95  3.000
 89M  H36  CB   CA   110.06  3.000
 89M  CG   CB   CA   111.52  3.000
 89M  CD1  CG   CD2  117.71  3.000
 89M  CD1  CG   CB   121.34  3.000
 89M  CD2  CG   CB   120.93  3.000
 89M  H38  CD2  CE2  118.83  3.000
 89M  H38  CD2  CG   119.73  3.000
 89M  CE2  CD2  CG   121.44  3.000
 89M  H39  CE2  CZ   119.55  3.000
 89M  H39  CE2  CD2  120.38  3.000
 89M  CZ   CE2  CD2  120.07  3.000
 89M  H40  CD1  CE1  118.62  3.000
 89M  H40  CD1  CG   119.54  3.000
 89M  CE1  CD1  CG   121.84  3.000
 89M  H41  CE1  CZ   121.63  3.000
 89M  H41  CE1  CD1  118.81  3.000
 89M  CZ   CE1  CD1  119.56  3.000
 89M  OH   CZ   CE1  124.41  3.000
 89M  OH   CZ   CE2  116.21  3.000
 89M  CE1  CZ   CE2  119.38  3.000
 89M  CBA  OH   CZ   118.62  3.000
 89M  H43  CBA  H42  107.49  3.000
 89M  H43  CBA  CBK  109.04  3.000
 89M  H42  CBA  CBK  109.31  3.000
 89M  H43  CBA  OH   110.53  3.000
 89M  H42  CBA  OH   111.78  3.000
 89M  CBK  CBA  OH   108.65  3.000
 89M  CAK  CBK  NBC  123.12  3.000
 89M  NBC  CBK  CBA  116.08  3.000
 89M  CAK  CBK  CBA  120.74  3.000
 89M  CBM  NBC  CBK  119.05  3.000
 89M  CBL  CBM  CAM  119.03  3.000
 89M  CAM  CBM  NBC  118.81  3.000
 89M  CBL  CBM  NBC  122.16  3.000
 89M  H44  CAM  CAF  121.13  3.000
 89M  H44  CAM  CBM  118.63  3.000
 89M  CAF  CAM  CBM  120.24  3.000
 89M  H45  CAF  CAE  119.43  3.000
 89M  H45  CAF  CAM  119.88  3.000
 89M  CAE  CAF  CAM  120.68  3.000
 89M  H46  CAE  CAL  120.17  3.000
 89M  H46  CAE  CAF  119.57  3.000
 89M  CAL  CAE  CAF  120.25  3.000
 89M  H47  CAL  CBL  119.11  3.000
 89M  H47  CAL  CAE  120.67  3.000
 89M  CBL  CAL  CAE  120.22  3.000
 89M  CAN  CBL  CAL  123.12  3.000
 89M  CAL  CBL  CBM  119.58  3.000
 89M  CAN  CBL  CBM  117.30  3.000
 89M  H48  CAN  CAK  120.67  3.000
 89M  H48  CAN  CBL  119.68  3.000
 89M  CAK  CAN  CBL  119.65  3.000
 89M  H49  CAK  CAN  120.70  3.000
 89M  H49  CAK  CBK  120.58  3.000
 89M  CAN  CAK  CBK  118.72  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
 89M  CONST_01  CZ   CE2  CD2  CG      0.00   0.0  0
 89M  CONST_02  CZ   CE1  CD1  CG      0.00   0.0  0
 89M  CONST_03  CE1  CD1  CG   CD2     0.00   0.0  0
 89M  CONST_04  CE1  CZ   CE2  CD2     0.00   0.0  0
 89M  CONST_05  CD1  CG   CD2  CE2     0.00   0.0  0
 89M  CONST_06  CD1  CE1  CZ   CE2     0.00   0.0  0
 89M  CONST_07  CBL  CAN  CAK  CBK     0.00   0.0  0
 89M  CONST_08  CBL  CBM  NBC  CBK     0.00   0.0  0
 89M  CONST_09  CAM  CBM  NBC  CBK   180.00   0.0  0
 89M  CONST_10  CAN  CAK  CBK  NBC     0.00   0.0  0
 89M  CONST_11  CAN  CBL  CBM  NBC     0.00   0.0  0
 89M  CONST_12  CAL  CBL  CBM  NBC   180.00   0.0  0
 89M  CONST_13  CAF  CAM  CBM  NBC   180.00   0.0  0
 89M  CONST_14  CAK  CAN  CBL  CBM     0.00   0.0  0
 89M  CONST_15  CAE  CAL  CBL  CBM     0.00   0.0  0
 89M  CONST_16  CAK  CBK  NBC  CBM     0.00   0.0  0
 89M  CONST_17  CAE  CAF  CAM  CBM     0.00   0.0  0
 89M  CONST_18  CAN  CBL  CBM  CAM   180.00   0.0  0
 89M  CONST_19  CAL  CBL  CBM  CAM     0.00   0.0  0
 89M  CONST_20  CAL  CAE  CAF  CAM     0.00   0.0  0
 89M  CONST_21  CBL  CAL  CAE  CAF     0.00   0.0  0
 89M  CONST_22  CBL  CBM  CAM  CAF     0.00   0.0  0
 89M  CONST_23  CAN  CBL  CAL  CAE   180.00   0.0  0
 89M  CONST_24  CAK  CAN  CBL  CAL   180.00   0.0  0
 89M  CONST_25  CE2  CD2  CG   CB    180.00   0.0  0
 89M  CONST_26  CE1  CD1  CG   CB    180.00   0.0  0
 89M  CONST_27  OH   CZ   CE2  CD2   180.00   0.0  0
 89M  CONST_28  OH   CZ   CE1  CD1   180.00   0.0  0
 89M  CONST_29  CAN  CAK  CBK  CBA   180.00   0.0  0
 89M  CONST_30  CBM  NBC  CBK  CBA   180.00   0.0  0
 89M  CONST_31  H39  CE2  CD2  CG    180.00   0.0  0
 89M  CONST_32  H41  CE1  CD1  CG    180.00   0.0  0
 89M  CONST_33  H40  CD1  CG   CD2   180.00   0.0  0
 89M  CONST_34  H38  CD2  CG   CD1   180.00   0.0  0
 89M  CONST_35  H48  CAN  CAK  CBK   180.00   0.0  0
 89M  CONST_36  H49  CAK  CBK  NBC   180.00   0.0  0
 89M  CONST_37  H44  CAM  CBM  NBC     0.00   0.0  0
 89M  CONST_38  H47  CAL  CBL  CBM   180.00   0.0  0
 89M  CONST_39  H45  CAF  CAM  CBM   180.00   0.0  0
 89M  CONST_40  H46  CAE  CAF  CAM   180.00   0.0  0
 89M  CONST_41  CBO  CBH  N    CA    180.00   0.0  0
 89M  CONST_42  H20  N    CBH  CBO     0.00   0.0  0
 89M  CONST_43  CA   C    NBD  CAV   180.00   0.0  0
 89M  CONST_44  O    C    NBD  CAV     0.00   0.0  0
 89M  CONST_45  OAD  CBH  N    CA      0.00   0.0  0
 89M  CONST_46  H18  NBD  C    O     180.00   0.0  0
 89M  Var_01    CBN  CAW  CAY  CBO   -55.66  30.0  1
 89M  Var_02    CBN  CAX  CAZ  CBO    55.73  30.0  1
 89M  Var_03    CD2  CG   CB   CA    -82.90  30.0  2
 89M  Var_04    CBK  CBA  OH   CZ    174.14  30.0  3
 89M  Var_05    CAK  CBK  CBA  OH    -37.13  30.0  2
 89M  Var_06    H29  NAB  CAP  CBN   175.13  30.0  3
 89M  Var_07    CAR  CAQ  CAO  CAA  -179.80  30.0  1
 89M  Var_08    CAS  CAR  CAQ  CAO  -179.21  30.0  1
 89M  Var_09    CAT  CAS  CAR  CAQ  -179.86  30.0  3
 89M  Var_10    CAU  CAT  CAS  CAR  -178.31  30.0  1
 89M  Var_11    CAV  CAU  CAT  CAS  -179.76  30.0  1
 89M  Var_12    NBD  CAV  CAU  CAT  -178.29  30.0  1
 89M  Var_13    C    NBD  CAV  CAU    82.51  30.0  1
 89M  Var_14    H1   CAA  CAO  CAQ    60.22  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
 89M  chir_01  CA   CB   N    C    positiv
 89M  chir_02  CBO  CAZ  CBH  CAY  negativ
 89M  chir_03  CBN  CAX  CAP  CAW  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
 89M  plan-1  CB   0.020
 89M  plan-1  CG   0.020
 89M  plan-1  CD2  0.020
 89M  plan-1  CE2  0.020
 89M  plan-1  CD1  0.020
 89M  plan-1  CE1  0.020
 89M  plan-1  CZ   0.020
 89M  plan-1  OH   0.020
 89M  plan-1  H38  0.020
 89M  plan-1  H39  0.020
 89M  plan-1  H40  0.020
 89M  plan-1  H41  0.020
 89M  plan-2  CBA  0.020
 89M  plan-2  CBK  0.020
 89M  plan-2  NBC  0.020
 89M  plan-2  CBM  0.020
 89M  plan-2  CAM  0.020
 89M  plan-2  CAF  0.020
 89M  plan-2  CAE  0.020
 89M  plan-2  CAL  0.020
 89M  plan-2  CBL  0.020
 89M  plan-2  CAN  0.020
 89M  plan-2  CAK  0.020
 89M  plan-2  H44  0.020
 89M  plan-2  H45  0.020
 89M  plan-2  H46  0.020
 89M  plan-2  H47  0.020
 89M  plan-2  H48  0.020
 89M  plan-2  H49  0.020
 89M  plan-3  CA   0.020
 89M  plan-3  N    0.020
 89M  plan-3  CBH  0.020
 89M  plan-3  OAD  0.020
 89M  plan-3  CBO  0.020
 89M  plan-3  H20  0.020
 89M  plan-4  CAV  0.020
 89M  plan-4  NBD  0.020
 89M  plan-4  C    0.020
 89M  plan-4  O    0.020
 89M  plan-4  CA   0.020
 89M  plan-4  H18  0.020

