# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 22:15:05 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: (3S)-5-(benzyloxy)-2-(diphenylacetyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2CN([C@@H](Cc2c1OCc3ccccc3)C(O)=O)C(=O)C(c4ccccc4)c5ccccc5
#
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
 VFD  VFD  "Olodanrigan"
  ligand  66  38  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VFD
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
 VFD  N    N  NT     0  -0.434  27.0220   -3.5115   6.4745
 VFD  CA   C  CH1    0  -0.296  26.4581   -3.5974   5.1378
 VFD  C    C  C      0   0.433  25.5291   -2.3740   4.8504
 VFD  O    O  O      0  -0.579  24.5287   -2.5869   4.1447
 VFD  CB   C  CH2    0  -0.456  25.8068   -4.9562   4.9507
 VFD  CG   C  CR6    0   0.012  24.9293   -5.3226   6.1122
 VFD  CD1  C  CR6    0   0.236  24.0189   -6.3679   5.9908
 VFD  CD2  C  CR6    0   0.002  25.0128   -4.6236   7.3175
 VFD  CAA  C  CH3    0  -0.434  21.4145   -8.1027   7.8300
 VFD  CAC  C  CR6    0   0.307  23.1639   -6.7136   7.0429
 VFD  CAG  C  CH2    0  -0.333  26.0249   -3.5231   7.5235
 VFD  CAN  C  C      0   0.574  28.3240   -3.3755   6.7911
 VFD  CAP  C  CH1    0  -0.604  29.3356   -3.5150   5.6449
 VFD  CAQ  C  CR6    0   0.220  30.7106   -3.0588   6.0788
 VFD  CAR  C  CR16   0  -0.303  31.5756   -3.8769   6.7996
 VFD  CAS  C  CR16   0  -0.242  32.8291   -3.4201   7.1806
 VFD  CAT  C  CR16   0  -0.269  33.2389   -2.1349   6.8485
 VFD  CAU  C  CR16   0  -0.240  32.3842   -1.3112   6.1305
 VFD  CAV  C  CR16   0  -0.314  31.1309   -1.7740   5.7498
 VFD  CAW  C  C      0   0.145  29.3229   -4.9265   5.0916
 VFD  CAX  C  C1     0  -0.292  29.4787   -5.1329   3.7235
 VFD  CAY  C  C1     0  -0.242  29.4491   -6.4132   3.1882
 VFD  CAZ  C  C1     0  -0.266  29.2667   -7.5115   4.0185
 VFD  CBA  C  C1     0  -0.241  29.1213   -7.3175   5.3853
 VFD  CBB  C  C1     0  -0.300  29.1490   -6.0352   5.9171
 VFD  CBC  C  CR16   0  -0.295  24.1584   -4.9649   8.3560
 VFD  CBD  C  CR16   0  -0.392  23.2319   -5.9900   8.2295
 VFD  CBF  C  CH2    0  -0.237  24.8055   -8.2076   4.7721
 VFD  CBG  C  CR6    0   0.086  24.8204   -8.7110   3.3623
 VFD  CBH  C  CR16   0  -0.292  23.8791   -9.6410   2.9318
 VFD  CBI  C  CR16   0  -0.241  23.8697  -10.0787   1.6144
 VFD  CBJ  C  CR16   0  -0.261  24.8040   -9.5868   0.7123
 VFD  CBK  C  CR16   0  -0.242  25.7463   -8.6565   1.1330
 VFD  CBL  C  CR16   0  -0.295  25.7513   -8.2205   2.4505
 VFD  OAB  O  O2     0  -0.463  22.3281   -7.7449   6.8150
 VFD  OAO  O  O      0  -0.485  28.7073   -3.1945   7.9391
 VFD  OBE  O  O2     0  -0.485  23.9461   -7.0651   4.8197
 VFD  OXX  O  OC    -1  -0.594  25.9189   -1.2876   5.3138
 VFD  H1   H  HCH1   0   0.281  27.2560   -3.5169   4.4002
 VFD  H2   H  HCH2   0   0.248  25.2324   -4.9539   4.0259
 VFD  H3   H  HCH2   0   0.256  26.5877   -5.7132   4.8246
 VFD  H4   H  HCH3   0   0.257  20.8336   -8.9365   7.4431
 VFD  H5   H  HCH3   0   0.226  21.9208   -8.4224   8.7447
 VFD  H6   H  HCH3   0   0.226  20.7328   -7.2834   8.0744
 VFD  H7   H  HCH2   0   0.270  26.5210   -3.6673   8.4808
 VFD  H8   H  HCH2   0   0.253  25.5255   -2.5505   7.5748
 VFD  H9   H  HCH1   0   0.299  29.0318   -2.8410   4.8387
 VFD  H10  H  HCR6   0   0.250  31.2817   -4.8848   7.0626
 VFD  H11  H  HCR6   0   0.252  33.4892   -4.0714   7.7392
 VFD  H12  H  HCR6   0   0.252  34.2184   -1.7815   7.1439
 VFD  H13  H  HCR6   0   0.252  32.6916   -0.3088   5.8613
 VFD  H14  H  HCR6   0   0.249  30.4712   -1.1252   5.1851
 VFD  H15  H  H      0   0.256  29.6102   -4.2799   3.0676
 VFD  H16  H  H      0   0.256  29.5614   -6.5517   2.1204
 VFD  H17  H  H      0   0.256  29.2342   -8.5103   3.6027
 VFD  H18  H  H      0   0.255  28.9776   -8.1660   6.0418
 VFD  H19  H  H      0   0.256  29.0222   -5.9075   6.9858
 VFD  H20  H  HCR6   0   0.246  24.2132   -4.4246   9.2942
 VFD  H21  H  HCR6   0   0.276  22.5867   -6.2230   9.0657
 VFD  H22  H  HCH2   0   0.238  24.4426   -8.9810   5.4563
 VFD  H23  H  HCH2   0   0.234  25.8175   -7.9325   5.0871
 VFD  H24  H  HCR6   0   0.251  23.1517  -10.0320   3.6340
 VFD  H25  H  HCR6   0   0.255  23.1351  -10.8056   1.2925
 VFD  H26  H  HCR6   0   0.255  24.8001   -9.9300  -0.3144
 VFD  H27  H  HCR6   0   0.254  26.4793   -8.2724   0.4351
 VFD  H28  H  HCR6   0   0.257  26.4923   -7.4993   2.7773

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
 VFD  CBJ  CBK  aromatic  1.389  0.020  1.389
 VFD  CBJ  CBI  aromatic  1.389  0.020  1.389
 VFD  CBK  CBL  aromatic  1.388  0.020  1.388
 VFD  CBI  CBH  aromatic  1.388  0.020  1.388
 VFD  CBL  CBG  aromatic  1.392  0.020  1.392
 VFD  CBH  CBG  aromatic  1.392  0.020  1.392
 VFD  CBG  CBF  single    1.497  0.020  1.497
 VFD  CAY  CAZ  aromatic  1.389  0.020  1.389
 VFD  CAY  CAX  aromatic  1.388  0.020  1.388
 VFD  CAZ  CBA  aromatic  1.388  0.020  1.388
 VFD  CAX  CAW  aromatic  1.392  0.020  1.392
 VFD  O    C    deloc     1.243  0.020  1.243
 VFD  CBF  OBE  single    1.430  0.020  1.430
 VFD  OBE  CD1  single    1.365  0.020  1.365
 VFD  C    CA   single    1.563  0.020  1.563
 VFD  C    OXX  deloc     1.244  0.020  1.244
 VFD  CB   CA   single    1.518  0.020  1.518
 VFD  CB   CG   single    1.501  0.020  1.501
 VFD  CBA  CBB  aromatic  1.388  0.020  1.388
 VFD  CA   N    single    1.453  0.020  1.453
 VFD  CAW  CBB  aromatic  1.393  0.020  1.393
 VFD  CAW  CAP  single    1.516  0.020  1.516
 VFD  CD1  CG   aromatic  1.391  0.020  1.391
 VFD  CD1  CAC  aromatic  1.399  0.020  1.399
 VFD  CAV  CAU  aromatic  1.389  0.020  1.389
 VFD  CAV  CAQ  aromatic  1.391  0.020  1.391
 VFD  CG   CD2  aromatic  1.396  0.020  1.396
 VFD  CAP  CAQ  single    1.512  0.020  1.512
 VFD  CAP  CAN  single    1.535  0.020  1.535
 VFD  CAU  CAT  aromatic  1.387  0.020  1.387
 VFD  OAB  CAC  single    1.347  0.020  1.347
 VFD  OAB  CAA  single    1.412  0.020  1.412
 VFD  CAQ  CAR  aromatic  1.392  0.020  1.392
 VFD  N    CAN  single    1.347  0.020  1.347
 VFD  N    CAG  single    1.447  0.020  1.447
 VFD  CAC  CBD  aromatic  1.391  0.020  1.391
 VFD  CAN  OAO  double    1.224  0.020  1.224
 VFD  CD2  CAG  single    1.509  0.020  1.509
 VFD  CD2  CBC  aromatic  1.387  0.020  1.387
 VFD  CAT  CAS  aromatic  1.389  0.020  1.389
 VFD  CAR  CAS  aromatic  1.387  0.020  1.387
 VFD  CBD  CBC  aromatic  1.388  0.020  1.388
 VFD  CA   H1   single    0.970  0.020  1.090
 VFD  CB   H2   single    0.970  0.020  1.090
 VFD  CB   H3   single    0.970  0.020  1.090
 VFD  CAA  H4   single    0.970  0.020  1.090
 VFD  CAA  H5   single    0.970  0.020  1.090
 VFD  CAA  H6   single    0.970  0.020  1.090
 VFD  CAG  H7   single    0.970  0.020  1.090
 VFD  CAG  H8   single    0.970  0.020  1.090
 VFD  CAP  H9   single    0.970  0.020  1.090
 VFD  CAR  H10  single    0.930  0.020  1.080
 VFD  CAS  H11  single    0.930  0.020  1.080
 VFD  CAT  H12  single    0.930  0.020  1.080
 VFD  CAU  H13  single    0.930  0.020  1.080
 VFD  CAV  H14  single    0.930  0.020  1.080
 VFD  CAX  H15  single    0.930  0.020  1.080
 VFD  CAY  H16  single    0.930  0.020  1.080
 VFD  CAZ  H17  single    0.930  0.020  1.080
 VFD  CBA  H18  single    0.930  0.020  1.080
 VFD  CBB  H19  single    0.930  0.020  1.080
 VFD  CBC  H20  single    0.930  0.020  1.080
 VFD  CBD  H21  single    0.930  0.020  1.080
 VFD  CBF  H22  single    0.970  0.020  1.090
 VFD  CBF  H23  single    0.970  0.020  1.090
 VFD  CBH  H24  single    0.930  0.020  1.080
 VFD  CBI  H25  single    0.930  0.020  1.080
 VFD  CBJ  H26  single    0.930  0.020  1.080
 VFD  CBK  H27  single    0.930  0.020  1.080
 VFD  CBL  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
 VFD  CAN  N    CAG  119.76  3.000
 VFD  CAG  N    CA   113.51  3.000
 VFD  CAN  N    CA   126.67  3.000
 VFD  H1   CA   CB   107.27  3.000
 VFD  H1   CA   C    104.65  3.000
 VFD  CB   CA   C    115.01  3.000
 VFD  H1   CA   N    109.52  3.000
 VFD  CB   CA   N    109.43  3.000
 VFD  C    CA   N    110.70  3.000
 VFD  OXX  C    O    127.85  3.000
 VFD  OXX  C    CA   115.40  3.000
 VFD  O    C    CA   116.67  3.000
 VFD  H3   CB   H2   106.26  3.000
 VFD  H3   CB   CG   109.70  3.000
 VFD  H2   CB   CG   110.45  3.000
 VFD  H3   CB   CA   109.09  3.000
 VFD  H2   CB   CA   109.22  3.000
 VFD  CG   CB   CA   111.95  3.000
 VFD  CD2  CG   CD1  119.38  3.000
 VFD  CD2  CG   CB   120.72  3.000
 VFD  CD1  CG   CB   119.89  3.000
 VFD  OBE  CD1  CAC  119.11  3.000
 VFD  CAC  CD1  CG   121.32  3.000
 VFD  OBE  CD1  CG   119.57  3.000
 VFD  CBC  CD2  CAG  119.35  3.000
 VFD  CBC  CD2  CG   119.10  3.000
 VFD  CAG  CD2  CG   121.54  3.000
 VFD  H6   CAA  H5   108.72  3.000
 VFD  H6   CAA  H4   108.72  3.000
 VFD  H5   CAA  H4   108.72  3.000
 VFD  H6   CAA  OAB  111.98  3.000
 VFD  H5   CAA  OAB  112.08  3.000
 VFD  H4   CAA  OAB  106.51  3.000
 VFD  OAB  CAC  CBD  124.95  3.000
 VFD  CBD  CAC  CD1  118.87  3.000
 VFD  OAB  CAC  CD1  116.18  3.000
 VFD  H8   CAG  H7   106.54  3.000
 VFD  H8   CAG  CD2  110.39  3.000
 VFD  H7   CAG  CD2  109.23  3.000
 VFD  H8   CAG  N    109.95  3.000
 VFD  H7   CAG  N    108.95  3.000
 VFD  CD2  CAG  N    111.65  3.000
 VFD  OAO  CAN  CAP  120.49  3.000
 VFD  OAO  CAN  N    122.57  3.000
 VFD  CAP  CAN  N    116.89  3.000
 VFD  H9   CAP  CAW  107.60  3.000
 VFD  H9   CAP  CAQ  106.15  3.000
 VFD  CAW  CAP  CAQ  113.15  3.000
 VFD  H9   CAP  CAN  108.14  3.000
 VFD  CAQ  CAP  CAN  110.95  3.000
 VFD  CAW  CAP  CAN  110.58  3.000
 VFD  CAV  CAQ  CAR  118.52  3.000
 VFD  CAR  CAQ  CAP  122.44  3.000
 VFD  CAV  CAQ  CAP  119.04  3.000
 VFD  H10  CAR  CAS  119.02  3.000
 VFD  H10  CAR  CAQ  120.29  3.000
 VFD  CAS  CAR  CAQ  120.68  3.000
 VFD  H11  CAS  CAT  120.00  3.000
 VFD  H11  CAS  CAR  119.64  3.000
 VFD  CAT  CAS  CAR  120.36  3.000
 VFD  H12  CAT  CAU  120.33  3.000
 VFD  H12  CAT  CAS  120.25  3.000
 VFD  CAU  CAT  CAS  119.43  3.000
 VFD  H13  CAU  CAV  119.77  3.000
 VFD  H13  CAU  CAT  120.24  3.000
 VFD  CAV  CAU  CAT  119.99  3.000
 VFD  H14  CAV  CAU  119.50  3.000
 VFD  H14  CAV  CAQ  119.47  3.000
 VFD  CAU  CAV  CAQ  121.02  3.000
 VFD  CBB  CAW  CAX  118.56  3.000
 VFD  CBB  CAW  CAP  121.72  3.000
 VFD  CAX  CAW  CAP  119.72  3.000
 VFD  H15  CAX  CAY  119.67  3.000
 VFD  H15  CAX  CAW  119.44  3.000
 VFD  CAY  CAX  CAW  120.89  3.000
 VFD  H16  CAY  CAZ  120.14  3.000
 VFD  H16  CAY  CAX  119.75  3.000
 VFD  CAZ  CAY  CAX  120.11  3.000
 VFD  H17  CAZ  CBA  120.27  3.000
 VFD  H17  CAZ  CAY  120.26  3.000
 VFD  CBA  CAZ  CAY  119.46  3.000
 VFD  H18  CBA  CBB  119.63  3.000
 VFD  H18  CBA  CAZ  120.10  3.000
 VFD  CBB  CBA  CAZ  120.27  3.000
 VFD  H19  CBB  CBA  118.96  3.000
 VFD  H19  CBB  CAW  120.34  3.000
 VFD  CBA  CBB  CAW  120.70  3.000
 VFD  H20  CBC  CBD  118.74  3.000
 VFD  H20  CBC  CD2  119.61  3.000
 VFD  CBD  CBC  CD2  121.65  3.000
 VFD  H21  CBD  CBC  119.14  3.000
 VFD  H21  CBD  CAC  121.21  3.000
 VFD  CBC  CBD  CAC  119.64  3.000
 VFD  H23  CBF  H22  107.71  3.000
 VFD  H23  CBF  OBE  110.18  3.000
 VFD  H22  CBF  OBE  110.14  3.000
 VFD  H23  CBF  CBG  110.25  3.000
 VFD  H22  CBF  CBG  110.76  3.000
 VFD  OBE  CBF  CBG  107.81  3.000
 VFD  CBL  CBG  CBH  119.02  3.000
 VFD  CBH  CBG  CBF  120.62  3.000
 VFD  CBL  CBG  CBF  120.33  3.000
 VFD  H24  CBH  CBI  119.76  3.000
 VFD  H24  CBH  CBG  119.65  3.000
 VFD  CBI  CBH  CBG  120.59  3.000
 VFD  H25  CBI  CBJ  120.08  3.000
 VFD  H25  CBI  CBH  119.91  3.000
 VFD  CBJ  CBI  CBH  120.01  3.000
 VFD  H26  CBJ  CBK  120.13  3.000
 VFD  H26  CBJ  CBI  120.09  3.000
 VFD  CBK  CBJ  CBI  119.79  3.000
 VFD  H27  CBK  CBL  119.87  3.000
 VFD  H27  CBK  CBJ  120.11  3.000
 VFD  CBL  CBK  CBJ  120.02  3.000
 VFD  H28  CBL  CBK  119.84  3.000
 VFD  H28  CBL  CBG  119.59  3.000
 VFD  CBK  CBL  CBG  120.58  3.000
 VFD  CAC  OAB  CAA  118.29  3.000
 VFD  CBF  OBE  CD1  113.86  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
 VFD  CONST_01  CBD  CAC  CD1  CG      0.00   0.0  0
 VFD  CONST_02  CBD  CBC  CD2  CG      0.00   0.0  0
 VFD  CONST_03  CBC  CD2  CG   CD1     0.00   0.0  0
 VFD  CONST_04  CBC  CBD  CAC  CD1     0.00   0.0  0
 VFD  CONST_05  CAC  CD1  CG   CD2     0.00   0.0  0
 VFD  CONST_06  CAC  CBD  CBC  CD2     0.00   0.0  0
 VFD  CONST_07  CAT  CAU  CAV  CAQ     0.00   0.0  0
 VFD  CONST_08  CAT  CAS  CAR  CAQ     0.00   0.0  0
 VFD  CONST_09  CAU  CAV  CAQ  CAR     0.00   0.0  0
 VFD  CONST_10  CAU  CAT  CAS  CAR     0.00   0.0  0
 VFD  CONST_11  CAV  CAU  CAT  CAS     0.00   0.0  0
 VFD  CONST_12  CAV  CAQ  CAR  CAS     0.00   0.0  0
 VFD  CONST_13  CAZ  CAY  CAX  CAW     0.00   0.0  0
 VFD  CONST_14  CAZ  CBA  CBB  CAW     0.00   0.0  0
 VFD  CONST_15  CBA  CAZ  CAY  CAX     0.00   0.0  0
 VFD  CONST_16  CBA  CBB  CAW  CAX     0.00   0.0  0
 VFD  CONST_17  CBB  CBA  CAZ  CAY     0.00   0.0  0
 VFD  CONST_18  CBB  CAW  CAX  CAY     0.00   0.0  0
 VFD  CONST_19  CBJ  CBK  CBL  CBG     0.00   0.0  0
 VFD  CONST_20  CBJ  CBI  CBH  CBG     0.00   0.0  0
 VFD  CONST_21  CBK  CBJ  CBI  CBH     0.00   0.0  0
 VFD  CONST_22  CBK  CBL  CBG  CBH     0.00   0.0  0
 VFD  CONST_23  CBL  CBK  CBJ  CBI     0.00   0.0  0
 VFD  CONST_24  CBL  CBG  CBH  CBI     0.00   0.0  0
 VFD  CONST_25  OBE  CD1  CG   CB      0.00   0.0  0
 VFD  CONST_26  OAB  CAC  CD1  CG    180.00   0.0  0
 VFD  CONST_27  OBE  CD1  CG   CD2   180.00   0.0  0
 VFD  CONST_28  CAY  CAX  CAW  CAP   180.00   0.0  0
 VFD  CONST_29  CBA  CBB  CAW  CAP   180.00   0.0  0
 VFD  CONST_30  CAU  CAV  CAQ  CAP   180.00   0.0  0
 VFD  CONST_31  CAS  CAR  CAQ  CAP   180.00   0.0  0
 VFD  CONST_32  OAB  CAC  CBD  CBC   180.00   0.0  0
 VFD  CONST_33  OBE  CD1  CAC  CBD   180.00   0.0  0
 VFD  CONST_34  CBK  CBL  CBG  CBF   180.00   0.0  0
 VFD  CONST_35  CBI  CBH  CBG  CBF   180.00   0.0  0
 VFD  CONST_36  H20  CBC  CD2  CG    180.00   0.0  0
 VFD  CONST_37  H21  CBD  CAC  CD1   180.00   0.0  0
 VFD  CONST_38  H21  CBD  CBC  CD2   180.00   0.0  0
 VFD  CONST_39  H20  CBC  CBD  CAC   180.00   0.0  0
 VFD  CONST_40  H20  CBC  CD2  CAG     0.00   0.0  0
 VFD  CONST_41  H13  CAU  CAV  CAQ   180.00   0.0  0
 VFD  CONST_42  H11  CAS  CAR  CAQ   180.00   0.0  0
 VFD  CONST_43  H14  CAV  CAQ  CAR   180.00   0.0  0
 VFD  CONST_44  H12  CAT  CAS  CAR   180.00   0.0  0
 VFD  CONST_45  H13  CAU  CAT  CAS   180.00   0.0  0
 VFD  CONST_46  H14  CAV  CAU  CAT   180.00   0.0  0
 VFD  CONST_47  H10  CAR  CAS  CAT   180.00   0.0  0
 VFD  CONST_48  H11  CAS  CAT  CAU   180.00   0.0  0
 VFD  CONST_49  H12  CAT  CAU  CAV   180.00   0.0  0
 VFD  CONST_50  H10  CAR  CAQ  CAV   180.00   0.0  0
 VFD  CONST_51  H16  CAY  CAX  CAW   180.00   0.0  0
 VFD  CONST_52  H18  CBA  CBB  CAW   180.00   0.0  0
 VFD  CONST_53  H17  CAZ  CAY  CAX   180.00   0.0  0
 VFD  CONST_54  H19  CBB  CAW  CAX   180.00   0.0  0
 VFD  CONST_55  H18  CBA  CAZ  CAY   180.00   0.0  0
 VFD  CONST_56  H15  CAX  CAY  CAZ   180.00   0.0  0
 VFD  CONST_57  H19  CBB  CBA  CAZ   180.00   0.0  0
 VFD  CONST_58  H16  CAY  CAZ  CBA   180.00   0.0  0
 VFD  CONST_59  H17  CAZ  CBA  CBB   180.00   0.0  0
 VFD  CONST_60  H15  CAX  CAW  CBB   180.00   0.0  0
 VFD  CONST_61  H27  CBK  CBL  CBG   180.00   0.0  0
 VFD  CONST_62  H25  CBI  CBH  CBG   180.00   0.0  0
 VFD  CONST_63  H26  CBJ  CBI  CBH   180.00   0.0  0
 VFD  CONST_64  H28  CBL  CBG  CBH   180.00   0.0  0
 VFD  CONST_65  H27  CBK  CBJ  CBI   180.00   0.0  0
 VFD  CONST_66  H28  CBL  CBK  CBJ   180.00   0.0  0
 VFD  CONST_67  H24  CBH  CBI  CBJ   180.00   0.0  0
 VFD  CONST_68  H25  CBI  CBJ  CBK   180.00   0.0  0
 VFD  CONST_69  H26  CBJ  CBK  CBL   180.00   0.0  0
 VFD  CONST_70  H24  CBH  CBG  CBL   180.00   0.0  0
 VFD  CONST_71  CAP  CAN  N    CA      0.00   0.0  0
 VFD  CONST_72  OAO  CAN  N    CA    180.00   0.0  0
 VFD  CONST_73  CAP  CAN  N    CAG   180.00   0.0  0
 VFD  CONST_74  OAO  CAN  N    CAG     0.00   0.0  0
 VFD  Var_01    CG   CD2  CAG  N     -12.41  30.0  1
 VFD  Var_02    CBC  CD2  CAG  N     166.54  30.0  1
 VFD  Var_03    CD1  CG   CB   CA    165.17  30.0  1
 VFD  Var_04    CD2  CG   CB   CA    -14.69  30.0  1
 VFD  Var_05    CD2  CAG  N    CA     47.49  30.0  1
 VFD  Var_06    CAN  N    CAG  CD2  -135.03  30.0  1
 VFD  Var_07    CAX  CAW  CAP  CAQ   -92.15  30.0  3
 VFD  Var_08    CBB  CAW  CAP  CAQ    88.31  30.0  3
 VFD  Var_09    CAW  CAP  CAQ  CAR   -43.39  30.0  3
 VFD  Var_10    CAW  CAP  CAQ  CAV   136.71  30.0  3
 VFD  Var_11    H7   CAG  N    CA    168.21  30.0  1
 VFD  Var_12    H8   CAG  N    CA    -75.38  30.0  1
 VFD  Var_13    H7   CAG  CD2  CG   -132.97  30.0  1
 VFD  Var_14    H8   CAG  CD2  CG    110.21  30.0  1
 VFD  Var_15    H2   CB   CG   CD1    43.23  30.0  1
 VFD  Var_16    H3   CB   CG   CD1   -73.57  30.0  1
 VFD  Var_17    H2   CB   CG   CD2  -136.64  30.0  1
 VFD  Var_18    H3   CB   CG   CD2   106.57  30.0  1
 VFD  Var_19    H7   CAG  CD2  CBC    45.98  30.0  1
 VFD  Var_20    H8   CAG  CD2  CBC   -70.84  30.0  1
 VFD  Var_21    CAW  CAP  CAN  N     -65.45  30.0  1
 VFD  Var_22    CAQ  CAP  CAN  N     168.15  30.0  1
 VFD  Var_23    CBF  OBE  CD1  CG     90.73  30.0  2
 VFD  Var_24    CBG  CBF  OBE  CD1  -169.29  30.0  1
 VFD  Var_25    CAA  OAB  CAC  CD1  -177.90  30.0  2
 VFD  Var_26    CBD  CAC  OAB  CAA     2.27  30.0  2
 VFD  Var_27    CBF  OBE  CD1  CAC   -89.86  30.0  2
 VFD  Var_28    CAX  CAW  CAP  CAN   142.68  30.0  3
 VFD  Var_29    CBB  CAW  CAP  CAN   -36.86  30.0  3
 VFD  Var_30    CAV  CAQ  CAP  CAN   -98.32  30.0  2
 VFD  Var_31    CAR  CAQ  CAP  CAN    81.58  30.0  2
 VFD  Var_32    OBE  CBF  CBG  CBH   -88.73  30.0  2
 VFD  Var_33    OBE  CBF  CBG  CBL    89.14  30.0  2
 VFD  Var_34    H7   CAG  N    CAN   -14.31  30.0  1
 VFD  Var_35    H8   CAG  N    CAN   102.10  30.0  1
 VFD  Var_36    H9   CAP  CAQ  CAR  -161.17  30.0  3
 VFD  Var_37    H9   CAP  CAQ  CAV    18.93  30.0  3
 VFD  Var_38    H9   CAP  CAW  CAX    24.78  30.0  2
 VFD  Var_39    H9   CAP  CAW  CBB  -154.76  30.0  2
 VFD  Var_40    H22  CBF  CBG  CBH    31.83  30.0  2
 VFD  Var_41    H23  CBF  CBG  CBH   150.95  30.0  2
 VFD  Var_42    H22  CBF  CBG  CBL  -150.29  30.0  2
 VFD  Var_43    H23  CBF  CBG  CBL   -31.18  30.0  2
 VFD  Var_44    OAO  CAN  CAP  CAQ   -14.24  30.0  3
 VFD  Var_45    OAO  CAN  CAP  CAW   112.16  30.0  3
 VFD  Var_46    H9   CAP  CAN  N      52.13  30.0  1
 VFD  Var_47    H22  CBF  OBE  CD1    69.76  30.0  1
 VFD  Var_48    H23  CBF  OBE  CD1   -48.93  30.0  1
 VFD  Var_49    H4   CAA  OAB  CAC   179.23  30.0  3
 VFD  Var_50    H5   CAA  OAB  CAC   -61.99  30.0  3
 VFD  Var_51    H6   CAA  OAB  CAC    60.50  30.0  3
 VFD  Var_52    H9   CAP  CAN  OAO  -130.27  30.0  1

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
 VFD  chir_01  CA  C  CB  N  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
 VFD  plan-1  CAP  0.020
 VFD  plan-1  CAQ  0.020
 VFD  plan-1  CAR  0.020
 VFD  plan-1  CAS  0.020
 VFD  plan-1  CAT  0.020
 VFD  plan-1  CAU  0.020
 VFD  plan-1  CAV  0.020
 VFD  plan-1  H10  0.020
 VFD  plan-1  H11  0.020
 VFD  plan-1  H12  0.020
 VFD  plan-1  H13  0.020
 VFD  plan-1  H14  0.020
 VFD  plan-2  CAP  0.020
 VFD  plan-2  CAW  0.020
 VFD  plan-2  CAX  0.020
 VFD  plan-2  CAY  0.020
 VFD  plan-2  CAZ  0.020
 VFD  plan-2  CBA  0.020
 VFD  plan-2  CBB  0.020
 VFD  plan-2  H15  0.020
 VFD  plan-2  H16  0.020
 VFD  plan-2  H17  0.020
 VFD  plan-2  H18  0.020
 VFD  plan-2  H19  0.020
 VFD  plan-3  CB   0.020
 VFD  plan-3  CG   0.020
 VFD  plan-3  CD1  0.020
 VFD  plan-3  CD2  0.020
 VFD  plan-3  CAC  0.020
 VFD  plan-3  CAG  0.020
 VFD  plan-3  CBC  0.020
 VFD  plan-3  CBD  0.020
 VFD  plan-3  OAB  0.020
 VFD  plan-3  OBE  0.020
 VFD  plan-3  H20  0.020
 VFD  plan-3  H21  0.020
 VFD  plan-4  CBF  0.020
 VFD  plan-4  CBG  0.020
 VFD  plan-4  CBH  0.020
 VFD  plan-4  CBI  0.020
 VFD  plan-4  CBJ  0.020
 VFD  plan-4  CBK  0.020
 VFD  plan-4  CBL  0.020
 VFD  plan-4  H24  0.020
 VFD  plan-4  H25  0.020
 VFD  plan-4  H26  0.020
 VFD  plan-4  H27  0.020
 VFD  plan-4  H28  0.020
 VFD  plan-5  N    0.020
 VFD  plan-5  CA   0.020
 VFD  plan-5  CAG  0.020
 VFD  plan-5  CAN  0.020
 VFD  plan-5  CAP  0.020
 VFD  plan-5  OAO  0.020
 VFD  plan-6  CA   0.020
 VFD  plan-6  C    0.020
 VFD  plan-6  O    0.020
 VFD  plan-6  OXX  0.020

