# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 15:02:52 2022
#   Inital geometry file: a 180 line input string
#   Ligand name: O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N-[2-(phenylcarbonyl)phenyl]-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1oc(nc1CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c4ccccc4)C(O)=O)cc2)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
 570  570  O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-N-[2-(phenylcarbonyl)phenyl]-L-tyrosine  ligand  70  41  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_570
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
 570  N     N  NH1    0  -0.684  -1.2477  -0.4622    3.6250
 570  CA    C  CH1    0  -0.179  -1.2709  -1.8961    3.4635
 570  CB    C  CH2    0  -0.571   0.1336  -2.3626    3.0523
 570  CG    C  CR6    0   0.133   0.6622  -1.6707    1.8272
 570  CD1   C  CR16   0  -0.305   1.6157  -0.6573    1.9177
 570  CD2   C  CR16   0  -0.295   0.1954  -2.0022    0.5612
 570  CE1   C  CR16   0  -0.337   2.0822   0.0011    0.7928
 570  CE2   C  CR16   0  -0.366   0.6525  -1.3582   -0.5814
 570  CZ    C  CR6    0   0.369   1.6039  -0.3461   -0.4703
 570  OH    O  O2     0  -0.479   2.1138   0.3376   -1.5166
 570  C1A   C  CR6    0   0.377  -2.2799   0.2513    4.1463
 570  C1F   C  CR6    0  -0.129  -2.1223   1.5754    4.6321
 570  C1E   C  CR16   0  -0.271  -3.2508   2.2955    5.0444
 570  C1D   C  CR16   0  -0.291  -4.5154   1.7468    5.0386
 570  C1C   C  CR16   0  -0.245  -4.6670   0.4419    4.5721
 570  C1B   C  CR16   0  -0.338  -3.5834  -0.2864    4.1328
 570  C1H   C  CR6    0  -0.114   0.4263   1.6351    5.0906
 570  C1I   C  CR16   0  -0.258   1.6449   2.1225    4.6147
 570  C1J   C  CR16   0  -0.251   2.8333   1.5219    4.9967
 570  C1K   C  CR16   0  -0.249   2.8161   0.4428    5.8736
 570  C1L   C  CR16   0  -0.241   1.6085  -0.0364    6.3635
 570  C1M   C  CR16   0  -0.259   0.4162   0.5531    5.9707
 570  C1G   C  C      0   0.365  -0.8351   2.3154    4.6786
 570  O1G   O  O      0  -0.400  -0.8051   3.5062    4.4227
 570  O3F   O  O      0  -0.433   1.9374   0.0045   -7.3013
 570  C3G   C  CR5    0   0.500   0.7228   0.3627   -6.8656
 570  N3H   N  N      0  -0.445   0.7168   0.7207   -5.6265
 570  C3C   C  CR5    0   0.107   2.0235   0.5903   -5.2024
 570  C3D   C  CR5    0   0.293   2.7744   0.1456   -6.2381
 570  C3E   C  CH3    0  -0.755   4.2027  -0.1838   -6.4236
 570  C3I   C  C      0  -0.022  -0.4017   0.3095   -7.7882
 570  C3N   C  C1     0  -0.291  -0.2320  -0.0473   -9.1266
 570  C3M   C  C1     0  -0.240  -1.3261  -0.0915   -9.9776
 570  C3L   C  C1     0  -0.255  -2.5952   0.2164   -9.5061
 570  C3K   C  C1     0  -0.239  -2.7673   0.5729   -8.1737
 570  C3J   C  C1     0  -0.284  -1.6793   0.6202   -7.3187
 570  C3A   C  CH2    0  -0.165   1.7011  -0.0155   -2.8241
 570  C3B   C  CH2    0  -0.560   2.4255   0.8947   -3.8019
 570  C     C  C      0   0.406  -1.6846  -2.6866    4.7368
 570  HN    H  HNH1   0   0.391  -0.3319  -0.0703    3.7555
 570  HA    H  HCH1   0   0.229  -1.9594  -2.1625    2.6526
 570  HB1   H  HCH2   0   0.264   0.0877  -3.4399    2.8864
 570  HB2   H  HCH2   0   0.250   0.8204  -2.2017    3.8897
 570  HD1   H  HCR6   0   0.246   2.0115  -0.3745    2.8882
 570  HD2   H  HCR6   0   0.250  -0.5460  -2.7858    0.4531
 570  HE1   H  HCR6   0   0.257   2.8244   0.7845    0.8857
 570  HE2   H  HCR6   0   0.277   0.2587  -1.6610   -1.5420
 570  H1E   H  HCR6   0   0.254  -3.1137   3.3078    5.4026
 570  H1D   H  HCR6   0   0.246  -5.3671   2.3160    5.3848
 570  H1C   H  HCR6   0   0.256  -5.6492  -0.0134    4.5459
 570  H1B   H  HCR6   0   0.266  -3.7502  -1.2883    3.7611
 570  H1I   H  HCR6   0   0.263   1.6601   2.9579    3.9269
 570  H1J   H  HCR6   0   0.264   3.7737   1.8915    4.6098
 570  H1K   H  HCR6   0   0.266   3.7453  -0.0265    6.1697
 570  H1L   H  HCR6   0   0.262   1.5925  -0.8750    7.0465
 570  H1M   H  HCR6   0   0.277  -0.5213   0.1502    6.3284
 570  H3E1  H  HCH3   0   0.262   4.6548   0.4217   -7.2108
 570  H3E2  H  HCH3   0   0.259   4.7506   0.0051   -5.5029
 570  H3E3  H  HCH3   0   0.262   4.3442  -1.2331   -6.6877
 570  H3N   H  H      0   0.260   0.7486  -0.2912   -9.5130
 570  H3M   H  H      0   0.264  -1.1842  -0.3677  -11.0141
 570  H3L   H  H      0   0.263  -3.4462   0.1776  -10.1731
 570  H3K   H  H      0   0.263  -3.7533   0.8129   -7.7986
 570  H3J   H  H      0   0.259  -1.8172   0.8944   -6.2811
 570  H3A1  H  HCH2   0   0.229   0.6180   0.1045   -2.9336
 570  H3A2  H  HCH2   0   0.229   1.9441  -1.0630   -3.0351
 570  H3B1  H  HCH2   0   0.256   3.5047   0.7712   -3.6918
 570  H3B2  H  HCH2   0   0.260   2.1926   1.9376   -3.5696
 570  O2    O  O      0  -0.612  -2.0997  -3.8424    4.5195
 570  O1    O  OC    -1  -0.571  -1.5302  -2.1331    5.8373

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
 570  N    CA    single    1.443  0.020  1.443
 570  N    C1A   single    1.359  0.020  1.359
 570  N    HN    single    0.890  0.020  1.040
 570  CA   CB    single    1.536  0.020  1.536
 570  CA   C     single    1.555  0.020  1.555
 570  CA   HA    single    0.970  0.020  1.090
 570  CB   CG    single    1.503  0.020  1.503
 570  CB   HB1   single    0.970  0.020  1.090
 570  CB   HB2   single    0.970  0.020  1.090
 570  CG   CD1   aromatic  1.394  0.020  1.394
 570  CG   CD2   aromatic  1.389  0.020  1.389
 570  CD1  CE1   aromatic  1.384  0.020  1.384
 570  CD1  HD1   single    0.930  0.020  1.080
 570  CD2  CE2   aromatic  1.389  0.020  1.389
 570  CD2  HD2   single    0.930  0.020  1.080
 570  CE1  CZ    aromatic  1.395  0.020  1.395
 570  CE1  HE1   single    0.930  0.020  1.080
 570  CE2  CZ    aromatic  1.394  0.020  1.394
 570  CE2  HE2   single    0.930  0.020  1.080
 570  CZ   OH    single    1.350  0.020  1.350
 570  OH   C3A   single    1.416  0.020  1.416
 570  C1A  C1F   aromatic  1.419  0.020  1.419
 570  C1A  C1B   aromatic  1.410  0.020  1.410
 570  C1F  C1E   aromatic  1.401  0.020  1.401
 570  C1F  C1G   single    1.485  0.020  1.485
 570  C1E  C1D   aromatic  1.379  0.020  1.379
 570  C1E  H1E   single    0.930  0.020  1.080
 570  C1D  C1C   aromatic  1.394  0.020  1.394
 570  C1D  H1D   single    0.930  0.020  1.080
 570  C1C  C1B   aromatic  1.378  0.020  1.378
 570  C1C  H1C   single    0.930  0.020  1.080
 570  C1B  H1B   single    0.930  0.020  1.080
 570  C1H  C1I   aromatic  1.396  0.020  1.396
 570  C1H  C1M   aromatic  1.395  0.020  1.395
 570  C1H  C1G   single    1.491  0.020  1.491
 570  C1I  C1J   aromatic  1.385  0.020  1.385
 570  C1I  H1I   single    0.930  0.020  1.080
 570  C1J  C1K   aromatic  1.391  0.020  1.391
 570  C1J  H1J   single    0.930  0.020  1.080
 570  C1K  C1L   aromatic  1.389  0.020  1.389
 570  C1K  H1K   single    0.930  0.020  1.080
 570  C1L  C1M   aromatic  1.387  0.020  1.387
 570  C1L  H1L   single    0.930  0.020  1.080
 570  C1M  H1M   single    0.930  0.020  1.080
 570  C1G  O1G   double    1.218  0.020  1.218
 570  O3F  C3G   aromatic  1.339  0.020  1.339
 570  O3F  C3D   aromatic  1.360  0.020  1.360
 570  C3G  N3H   aromatic  1.290  0.020  1.290
 570  C3G  C3I   single    1.456  0.020  1.456
 570  N3H  C3C   aromatic  1.380  0.020  1.380
 570  C3C  C3D   aromatic  1.354  0.020  1.354
 570  C3C  C3B   single    1.489  0.020  1.489
 570  C3D  C3E   single    1.477  0.020  1.477
 570  C3E  H3E1  single    0.970  0.020  1.090
 570  C3E  H3E2  single    0.970  0.020  1.090
 570  C3E  H3E3  single    0.970  0.020  1.090
 570  C3I  C3N   aromatic  1.395  0.020  1.395
 570  C3I  C3J   aromatic  1.396  0.020  1.396
 570  C3N  C3M   aromatic  1.387  0.020  1.387
 570  C3N  H3N   single    0.930  0.020  1.080
 570  C3M  C3L   aromatic  1.388  0.020  1.388
 570  C3M  H3M   single    0.930  0.020  1.080
 570  C3L  C3K   aromatic  1.390  0.020  1.390
 570  C3L  H3L   single    0.930  0.020  1.080
 570  C3K  C3J   aromatic  1.385  0.020  1.385
 570  C3K  H3K   single    0.930  0.020  1.080
 570  C3J  H3J   single    0.930  0.020  1.080
 570  C3A  C3B   single    1.520  0.020  1.520
 570  C3A  H3A1  single    0.970  0.020  1.090
 570  C3A  H3A2  single    0.970  0.020  1.090
 570  C3B  H3B1  single    0.970  0.020  1.090
 570  C3B  H3B2  single    0.970  0.020  1.090
 570  O2   C     deloc     1.247  0.020  1.247
 570  O1   C     deloc     1.241  0.020  1.241

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
 570  HN    N    C1A   115.96  3.000
 570  HN    N    CA    114.64  3.000
 570  C1A   N    CA    123.54  3.000
 570  HA    CA   C     108.36  3.000
 570  HA    CA   CB    107.60  3.000
 570  C     CA   CB    107.95  3.000
 570  HA    CA   N     109.53  3.000
 570  C     CA   N     114.70  3.000
 570  CB    CA   N     108.48  3.000
 570  HB2   CB   HB1   106.73  3.000
 570  HB2   CB   CG    109.58  3.000
 570  HB1   CB   CG    110.21  3.000
 570  HB2   CB   CA    108.92  3.000
 570  HB1   CB   CA    107.59  3.000
 570  CG    CB   CA    113.58  3.000
 570  CD2   CG   CD1   117.54  3.000
 570  CD2   CG   CB    120.98  3.000
 570  CD1   CG   CB    121.48  3.000
 570  HD1   CD1  CE1   118.66  3.000
 570  HD1   CD1  CG    119.78  3.000
 570  CE1   CD1  CG    121.55  3.000
 570  HD2   CD2  CE2   118.57  3.000
 570  HD2   CD2  CG    119.54  3.000
 570  CE2   CD2  CG    121.90  3.000
 570  HE1   CE1  CZ    119.51  3.000
 570  HE1   CE1  CD1   120.35  3.000
 570  CZ    CE1  CD1   120.14  3.000
 570  HE2   CE2  CZ    121.52  3.000
 570  HE2   CE2  CD2   118.76  3.000
 570  CZ    CE2  CD2   119.72  3.000
 570  OH    CZ   CE2   124.33  3.000
 570  OH    CZ   CE1   116.52  3.000
 570  CE2   CZ   CE1   119.15  3.000
 570  C3A   OH   CZ    118.64  3.000
 570  C1B   C1A  C1F   117.50  3.000
 570  C1B   C1A  N     119.89  3.000
 570  C1F   C1A  N     122.47  3.000
 570  C1G   C1F  C1E   115.65  3.000
 570  C1G   C1F  C1A   124.87  3.000
 570  C1E   C1F  C1A   119.40  3.000
 570  H1E   C1E  C1D   119.33  3.000
 570  H1E   C1E  C1F   118.43  3.000
 570  C1D   C1E  C1F   122.23  3.000
 570  H1D   C1D  C1C   120.95  3.000
 570  H1D   C1D  C1E   120.77  3.000
 570  C1C   C1D  C1E   118.28  3.000
 570  H1C   C1C  C1B   118.91  3.000
 570  H1C   C1C  C1D   120.02  3.000
 570  C1B   C1C  C1D   121.07  3.000
 570  H1B   C1B  C1C   118.56  3.000
 570  H1B   C1B  C1A   119.94  3.000
 570  C1C   C1B  C1A   121.49  3.000
 570  C1G   C1H  C1M   121.47  3.000
 570  C1G   C1H  C1I   119.01  3.000
 570  C1M   C1H  C1I   119.49  3.000
 570  H1I   C1I  C1J   119.86  3.000
 570  H1I   C1I  C1H   119.90  3.000
 570  C1J   C1I  C1H   120.23  3.000
 570  H1J   C1J  C1K   120.09  3.000
 570  H1J   C1J  C1I   119.93  3.000
 570  C1K   C1J  C1I   119.98  3.000
 570  H1K   C1K  C1L   120.03  3.000
 570  H1K   C1K  C1J   119.90  3.000
 570  C1L   C1K  C1J   120.07  3.000
 570  H1L   C1L  C1M   119.72  3.000
 570  H1L   C1L  C1K   120.21  3.000
 570  C1M   C1L  C1K   120.07  3.000
 570  H1M   C1M  C1L   119.56  3.000
 570  H1M   C1M  C1H   120.27  3.000
 570  C1L   C1M  C1H   120.15  3.000
 570  O1G   C1G  C1H   118.88  3.000
 570  O1G   C1G  C1F   120.11  3.000
 570  C1H   C1G  C1F   120.96  3.000
 570  C3D   O3F  C3G   106.02  3.000
 570  C3I   C3G  N3H   127.99  3.000
 570  C3I   C3G  O3F   118.99  3.000
 570  N3H   C3G  O3F   113.02  3.000
 570  C3C   N3H  C3G   105.34  3.000
 570  C3B   C3C  C3D   129.56  3.000
 570  C3B   C3C  N3H   121.71  3.000
 570  C3D   C3C  N3H   108.73  3.000
 570  C3E   C3D  C3C   134.85  3.000
 570  C3E   C3D  O3F   118.26  3.000
 570  C3C   C3D  O3F   106.89  3.000
 570  H3E3  C3E  H3E2  107.85  3.000
 570  H3E3  C3E  H3E1  107.78  3.000
 570  H3E2  C3E  H3E1  107.79  3.000
 570  H3E3  C3E  C3D   111.72  3.000
 570  H3E2  C3E  C3D   109.99  3.000
 570  H3E1  C3E  C3D   111.56  3.000
 570  C3J   C3I  C3N   119.39  3.000
 570  C3J   C3I  C3G   119.05  3.000
 570  C3N   C3I  C3G   121.56  3.000
 570  H3N   C3N  C3M   119.25  3.000
 570  H3N   C3N  C3I   120.70  3.000
 570  C3M   C3N  C3I   120.05  3.000
 570  H3M   C3M  C3L   120.12  3.000
 570  H3M   C3M  C3N   119.50  3.000
 570  C3L   C3M  C3N   120.38  3.000
 570  H3L   C3L  C3K   120.18  3.000
 570  H3L   C3L  C3M   120.11  3.000
 570  C3K   C3L  C3M   119.71  3.000
 570  H3K   C3K  C3J   119.63  3.000
 570  H3K   C3K  C3L   120.14  3.000
 570  C3J   C3K  C3L   120.23  3.000
 570  H3J   C3J  C3K   120.05  3.000
 570  H3J   C3J  C3I   119.70  3.000
 570  C3K   C3J  C3I   120.25  3.000
 570  H3A2  C3A  H3A1  107.75  3.000
 570  H3A2  C3A  C3B   110.05  3.000
 570  H3A1  C3A  C3B   109.96  3.000
 570  H3A2  C3A  OH    110.59  3.000
 570  H3A1  C3A  OH    110.69  3.000
 570  C3B   C3A  OH    107.81  3.000
 570  H3B2  C3B  H3B1  107.28  3.000
 570  H3B2  C3B  C3A   109.46  3.000
 570  H3B1  C3B  C3A   109.79  3.000
 570  H3B2  C3B  C3C   109.71  3.000
 570  H3B1  C3B  C3C   109.79  3.000
 570  C3A   C3B  C3C   110.74  3.000
 570  O1    C    O2    127.52  3.000
 570  O1    C    CA    117.78  3.000
 570  O2    C    CA    114.65  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
 570  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 570  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 570  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 570  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 570  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 570  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 570  CONST_07  C1D   C1E  C1F  C1A     0.00   0.0  0
 570  CONST_08  C1D   C1C  C1B  C1A     0.00   0.0  0
 570  CONST_09  C1C   C1B  C1A  C1F     0.00   0.0  0
 570  CONST_10  C1C   C1D  C1E  C1F     0.00   0.0  0
 570  CONST_11  C1B   C1A  C1F  C1E     0.00   0.0  0
 570  CONST_12  C1B   C1C  C1D  C1E     0.00   0.0  0
 570  CONST_13  C1K   C1J  C1I  C1H     0.00   0.0  0
 570  CONST_14  C1K   C1L  C1M  C1H     0.00   0.0  0
 570  CONST_15  C1L   C1M  C1H  C1I     0.00   0.0  0
 570  CONST_16  C1L   C1K  C1J  C1I     0.00   0.0  0
 570  CONST_17  C1M   C1H  C1I  C1J     0.00   0.0  0
 570  CONST_18  C1M   C1L  C1K  C1J     0.00   0.0  0
 570  CONST_19  C3C   N3H  C3G  O3F     0.00   0.0  0
 570  CONST_20  C3N   C3I  C3G  O3F     0.00   0.0  0
 570  CONST_21  C3J   C3I  C3G  O3F   180.00   0.0  0
 570  CONST_22  N3H   C3C  C3D  O3F     0.00   0.0  0
 570  CONST_23  C3C   C3D  O3F  C3G     0.00   0.0  0
 570  CONST_24  C3D   C3C  N3H  C3G     0.00   0.0  0
 570  CONST_25  C3M   C3N  C3I  C3G   180.00   0.0  0
 570  CONST_26  C3K   C3J  C3I  C3G   180.00   0.0  0
 570  CONST_27  C3D   O3F  C3G  N3H     0.00   0.0  0
 570  CONST_28  C3N   C3I  C3G  N3H   180.00   0.0  0
 570  CONST_29  C3J   C3I  C3G  N3H     0.00   0.0  0
 570  CONST_30  C3I   C3G  N3H  C3C   180.00   0.0  0
 570  CONST_31  C3I   C3G  O3F  C3D   180.00   0.0  0
 570  CONST_32  C3L   C3M  C3N  C3I     0.00   0.0  0
 570  CONST_33  C3L   C3K  C3J  C3I     0.00   0.0  0
 570  CONST_34  C3K   C3J  C3I  C3N     0.00   0.0  0
 570  CONST_35  C3K   C3L  C3M  C3N     0.00   0.0  0
 570  CONST_36  C3J   C3I  C3N  C3M     0.00   0.0  0
 570  CONST_37  C3J   C3K  C3L  C3M     0.00   0.0  0
 570  CONST_38  C1E   C1F  C1A  N     180.00   0.0  0
 570  CONST_39  C1C   C1B  C1A  N     180.00   0.0  0
 570  CONST_40  CE1   CD1  CG   CB    180.00   0.0  0
 570  CONST_41  CE2   CD2  CG   CB    180.00   0.0  0
 570  CONST_42  OH    CZ   CE1  CD1   180.00   0.0  0
 570  CONST_43  OH    CZ   CE2  CD2   180.00   0.0  0
 570  CONST_44  C1G   C1F  C1E  C1D   180.00   0.0  0
 570  CONST_45  C1G   C1F  C1A  C1B   180.00   0.0  0
 570  CONST_46  C1G   C1H  C1I  C1J   180.00   0.0  0
 570  CONST_47  C1G   C1H  C1M  C1L   180.00   0.0  0
 570  CONST_48  C3B   C3C  C3D  O3F   180.00   0.0  0
 570  CONST_49  C3E   C3D  O3F  C3G   180.00   0.0  0
 570  CONST_50  C3B   C3C  N3H  C3G   180.00   0.0  0
 570  CONST_51  C3E   C3D  C3C  N3H   180.00   0.0  0
 570  CONST_52  HE1   CE1  CD1  CG    180.00   0.0  0
 570  CONST_53  HE2   CE2  CD2  CG    180.00   0.0  0
 570  CONST_54  HD2   CD2  CG   CD1   180.00   0.0  0
 570  CONST_55  HD1   CD1  CG   CD2   180.00   0.0  0
 570  CONST_56  H1E   C1E  C1F  C1A   180.00   0.0  0
 570  CONST_57  H1C   C1C  C1B  C1A   180.00   0.0  0
 570  CONST_58  H1B   C1B  C1A  C1F   180.00   0.0  0
 570  CONST_59  H1D   C1D  C1E  C1F   180.00   0.0  0
 570  CONST_60  H1J   C1J  C1I  C1H   180.00   0.0  0
 570  CONST_61  H1L   C1L  C1M  C1H   180.00   0.0  0
 570  CONST_62  H1M   C1M  C1H  C1I   180.00   0.0  0
 570  CONST_63  H1K   C1K  C1J  C1I   180.00   0.0  0
 570  CONST_64  H1I   C1I  C1J  C1K   180.00   0.0  0
 570  CONST_65  H3N   C3N  C3I  C3G     0.00   0.0  0
 570  CONST_66  H3J   C3J  C3I  C3G     0.00   0.0  0
 570  CONST_67  H3M   C3M  C3N  C3I   180.00   0.0  0
 570  CONST_68  H3K   C3K  C3J  C3I   180.00   0.0  0
 570  CONST_69  H3L   C3L  C3M  C3N   180.00   0.0  0
 570  CONST_72  HN    N    C1A  C1F     0.00   0.0  0
 570  Var_01    C1H   C1G  C1F  C1A   -40.97  30.0  2
 570  Var_02    C1I   C1H  C1G  C1F   153.33  30.0  2
 570  Var_03    CD1   CG   CB   CA    103.19  30.0  2
 570  Var_04    C3A   C3B  C3C  N3H    61.21  30.0  2
 570  Var_05    H3E1  C3E  C3D  O3F    58.73  30.0  2
 570  Var_06    C3B   C3A  OH   CZ   -179.64  30.0  3
 570  Var_07    C3C   C3B  C3A  OH   -179.23  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
 570  chir_01  CA  N  CB  C  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
 570  plan-1  O3F  0.020
 570  plan-1  C3G  0.020
 570  plan-1  N3H  0.020
 570  plan-1  C3C  0.020
 570  plan-1  C3D  0.020
 570  plan-1  C3E  0.020
 570  plan-1  C3I  0.020
 570  plan-1  C3B  0.020
 570  plan-2  CB   0.020
 570  plan-2  CG   0.020
 570  plan-2  CD1  0.020
 570  plan-2  CD2  0.020
 570  plan-2  CE1  0.020
 570  plan-2  CE2  0.020
 570  plan-2  CZ   0.020
 570  plan-2  OH   0.020
 570  plan-2  HD1  0.020
 570  plan-2  HD2  0.020
 570  plan-2  HE1  0.020
 570  plan-2  HE2  0.020
 570  plan-3  N    0.020
 570  plan-3  C1A  0.020
 570  plan-3  C1F  0.020
 570  plan-3  C1E  0.020
 570  plan-3  C1D  0.020
 570  plan-3  C1C  0.020
 570  plan-3  C1B  0.020
 570  plan-3  C1G  0.020
 570  plan-3  H1E  0.020
 570  plan-3  H1D  0.020
 570  plan-3  H1C  0.020
 570  plan-3  H1B  0.020
 570  plan-4  C1H  0.020
 570  plan-4  C1I  0.020
 570  plan-4  C1J  0.020
 570  plan-4  C1K  0.020
 570  plan-4  C1L  0.020
 570  plan-4  C1M  0.020
 570  plan-4  C1G  0.020
 570  plan-4  H1I  0.020
 570  plan-4  H1J  0.020
 570  plan-4  H1K  0.020
 570  plan-4  H1L  0.020
 570  plan-4  H1M  0.020
 570  plan-5  C3G  0.020
 570  plan-5  C3I  0.020
 570  plan-5  C3N  0.020
 570  plan-5  C3M  0.020
 570  plan-5  C3L  0.020
 570  plan-5  C3K  0.020
 570  plan-5  C3J  0.020
 570  plan-5  H3N  0.020
 570  plan-5  H3M  0.020
 570  plan-5  H3L  0.020
 570  plan-5  H3K  0.020
 570  plan-5  H3J  0.020
 570  plan-6  N    0.020
 570  plan-6  CA   0.020
 570  plan-6  C1A  0.020
 570  plan-6  HN   0.020
 570  plan-7  C1F  0.020
 570  plan-7  C1H  0.020
 570  plan-7  C1G  0.020
 570  plan-7  O1G  0.020
 570  plan-8  CA   0.020
 570  plan-8  C    0.020
 570  plan-8  O2   0.020
 570  plan-8  O1   0.020

