# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat May 30 21:57:38 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: N-[(2S)-2-({(1Z)-1-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-1-yl}amino)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)N\C(C)=C/C(=O)c4ccc(cc4)C(F)(F)F
#
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
 471  471  N-[(2S)-2-({(1Z)-1-methyl-3-oxo-3-[4-(trifluoromethyl)phenyl]prop-1-en-1-yl}amino)-3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}propyl]propanamide  ligand  81  45  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_471
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
 471  N     N  NH1   0  -0.628    2.5683   0.7918   2.0415
 471  CA    C  CH1   0  -0.112    1.9301   1.3546   3.2075
 471  CB    C  CH2   0  -0.513    1.1786   0.2711   3.9949
 471  CG    C  CR6   0   0.103    0.1225  -0.3801   3.1498
 471  CD1   C  CR16  0  -0.273    0.4201  -1.4684   2.3295
 471  CD2   C  CR16  0  -0.289   -1.1634   0.1407   3.0892
 471  CE1   C  CR16  0  -0.334   -0.5247  -2.0056   1.4756
 471  CE2   C  CR16  0  -0.370   -2.1298  -0.3856   2.2390
 471  CZ    C  CR6   0   0.372   -1.8091  -1.4630   1.4180
 471  OH    O  O2    0  -0.479   -2.6652  -2.0418   0.5504
 471  C1A   C  C     0   0.442    2.1937   0.9181   0.7732
 471  C1F   C  C1    0  -0.571    2.8043   0.1994  -0.2461
 471  C1B   C  CH3   0  -0.756    1.0742   1.8513   0.4336
 471  C1H   C  CR6   0   0.022    4.3430  -1.5284  -1.2111
 471  C1I   C  CR16  0  -0.267    5.5905  -2.1393  -1.1137
 471  C1J   C  CR16  0  -0.270    6.1220  -2.8514  -2.1774
 471  C1K   C  CR6   0  -0.202    5.3987  -2.9747  -3.3556
 471  C1N   C  CT    0   1.053    5.9283  -3.7515  -4.5194
 471  F1Q   F  F     0  -0.314    5.2059  -4.8595  -4.7428
 471  F1P   F  F     0  -0.313    5.8853  -3.0360  -5.6523
 471  F1O   F  F     0  -0.301    7.1948  -4.1398  -4.3492
 471  C1L   C  CR16  0  -0.250    4.1431  -2.3855  -3.4613
 471  C1M   C  CR16  0  -0.290    3.6248  -1.6667  -2.3988
 471  C1G   C  C     0   0.373    3.8174  -0.7694  -0.0275
 471  O1G   O  O     0  -0.505    4.3074  -1.0246   1.0859
 471  O3F   O  O     0  -0.433   -8.1891  -1.3894  -1.0588
 471  C3G   C  CR5   0   0.501   -7.5065  -0.3413  -1.5378
 471  N3H   N  N     0  -0.444   -6.2282  -0.5025  -1.4790
 471  C3C   C  CR5   0   0.103   -6.0432  -1.7497  -0.9187
 471  C3D   C  CR5   0   0.294   -7.2556  -2.2935  -0.6567
 471  C3E   C  CH3   0  -0.754   -7.7207  -3.5705  -0.0767
 471  C3I   C  CR6   0  -0.023   -8.2426   0.8089  -2.0417
 471  C3N   C  CR16  0  -0.291   -9.6379   0.8348  -2.0525
 471  C3M   C  CR16  0  -0.239  -10.3082   1.9494  -2.5337
 471  C3L   C  CR16  0  -0.255   -9.5984   3.0447  -3.0072
 471  C3K   C  CR16  0  -0.239   -8.2086   3.0216  -2.9986
 471  C3J   C  CR16  0  -0.284   -7.5327   1.9122  -2.5195
 471  C3A   C  CH2   0  -0.163   -3.9594  -1.4894   0.3982
 471  C3B   C  CH2   0  -0.561   -4.6840  -2.2994  -0.6646
 471  C4A   C  CH2   0  -0.286    2.9686   2.0563   4.0848
 471  N4B   N  NH1   0  -0.629    3.6874   3.0931   3.3881
 471  C4C   C  C     0   0.551    3.1664   4.3061   3.1351
 471  O4C   O  O     0  -0.505    2.0523   4.6359   3.5222
 471  C4D   C  CH2   0  -0.564    4.0447   5.2417   2.3336
 471  C4E   C  CH3   0  -0.660    4.1147   6.6317   2.9524
 471  HN    H  HNH1  0   0.409    3.3136   0.1128   2.1859
 471  HCA   H  HCH1  0   0.274    1.2043   2.1008   2.8888
 471  HB1   H  HCH2  0   0.251    1.8908  -0.4720   4.3657
 471  HB2   H  HCH2  0   0.258    0.7270   0.7385   4.8734
 471  HCD1  H  HCR6  0   0.244    1.4147  -1.8983   2.3455
 471  HCD2  H  HCR6  0   0.251   -1.4284   0.9866   3.7137
 471  HCE1  H  HCR6  0   0.257   -0.2728  -2.8482   0.8434
 471  HCE2  H  HCR6  0   0.277   -3.1170   0.0562   2.2333
 471  HC1F  H  H     0   0.251    2.4617   0.3965  -1.2496
 471  H1B1  H  HCH3  0   0.271    0.9408   1.9083  -0.6432
 471  H1B2  H  HCH3  0   0.272    0.1362   1.5050   0.8718
 471  HIB3  H  HCH3  0   0.261    1.2584   2.8593   0.8073
 471  HC1I  H  HCR6  0   0.266    6.1632  -2.0552  -0.2002
 471  HC1J  H  HCR6  0   0.273    7.0984  -3.3027  -2.0687
 471  HC1L  H  HCR6  0   0.278    3.5569  -2.4781  -4.3666
 471  HC1M  H  HCR6  0   0.267    2.6406  -1.2319  -2.5057
 471  H3E1  H  HCH3  0   0.262   -8.2930  -4.1562  -0.7981
 471  H3E2  H  HCH3  0   0.258   -6.8677  -4.1691   0.2370
 471  H3E3  H  HCH3  0   0.262   -8.3529  -3.4079   0.7974
 471  HC3N  H  HCR6  0   0.259  -10.2082  -0.0090  -1.6873
 471  HC3M  H  HCR6  0   0.263  -11.3901   1.9604  -2.5378
 471  HC3L  H  HCR6  0   0.263  -10.1243   3.9127  -3.3821
 471  HC3K  H  HCR6  0   0.263   -7.6498   3.8718  -3.3668
 471  HC3J  H  HCR6  0   0.259   -6.4508   1.8971  -2.5131
 471  H3A1  H  HCH2  0   0.229   -4.5141  -1.5289   1.3426
 471  H3A2  H  HCH2  0   0.229   -3.8956  -0.4388   0.0937
 471  H3B1  H  HCH2  0   0.260   -4.1033  -2.2851  -1.5908
 471  H3B2  H  HCH2  0   0.257   -4.7586  -3.3413  -0.3479
 471  H4A1  H  HCH2  0   0.261    3.6989   1.3353   4.4559
 471  H4A2  H  HCH2  0   0.259    2.4644   2.4751   4.9570
 471  HN4B  H  HNH1  0   0.403    4.5937   2.8682   3.0143
 471  H4D1  H  HCH2  0   0.264    3.6163   5.3094   1.3294
 471  H4D2  H  HCH2  0   0.248    5.0483   4.8306   2.2121
 471  H4E1  H  HCH3  0   0.230    3.1246   7.0753   3.0446
 471  H4E2  H  HCH3  0   0.229    4.5644   6.6010   3.9453
 471  H4E3  H  HCH3  0   0.237    4.7211   7.2914   2.3332

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
 471  N    CA    single    1.443  0.020  1.443
 471  N    C1A   single    1.328  0.020  1.328
 471  N    HN    single    0.860  0.020  1.020
 471  CA   CB    single    1.536  0.020  1.536
 471  CA   C4A   single    1.530  0.020  1.530
 471  CA   HCA   single    0.970  0.020  1.090
 471  CB   CG    single    1.501  0.020  1.501
 471  CB   HB1   single    0.970  0.020  1.090
 471  CB   HB2   single    0.970  0.020  1.090
 471  CG   CD1   aromatic  1.395  0.020  1.395
 471  CG   CD2   aromatic  1.389  0.020  1.389
 471  CD1  CE1   aromatic  1.382  0.020  1.382
 471  CD1  HCD1  single    0.930  0.020  1.080
 471  CD2  CE2   aromatic  1.391  0.020  1.391
 471  CD2  HCD2  single    0.930  0.020  1.080
 471  CE1  CZ    aromatic  1.395  0.020  1.395
 471  CE1  HCE1  single    0.930  0.020  1.080
 471  CE2  CZ    aromatic  1.392  0.020  1.392
 471  CE2  HCE2  single    0.930  0.020  1.080
 471  CZ   OH    single    1.349  0.020  1.349
 471  OH   C3A   single    1.415  0.020  1.415
 471  C1A  C1F   double    1.389  0.020  1.389
 471  C1A  C1B   single    1.496  0.020  1.496
 471  C1F  C1G   single    1.419  0.020  1.419
 471  C1F  HC1F  single    0.930  0.020  1.080
 471  C1B  H1B1  single    0.970  0.020  1.090
 471  C1B  H1B2  single    0.970  0.020  1.090
 471  C1B  HIB3  single    0.970  0.020  1.090
 471  C1H  C1I   aromatic  1.392  0.020  1.392
 471  C1H  C1M   aromatic  1.395  0.020  1.395
 471  C1H  C1G   single    1.501  0.020  1.501
 471  C1I  C1J   aromatic  1.386  0.020  1.386
 471  C1I  HC1I  single    0.930  0.020  1.080
 471  C1J  C1K   aromatic  1.388  0.020  1.388
 471  C1J  HC1J  single    0.930  0.020  1.080
 471  C1K  C1N   single    1.496  0.020  1.496
 471  C1K  C1L   aromatic  1.391  0.020  1.391
 471  C1N  F1Q   single    1.341  0.020  1.341
 471  C1N  F1P   single    1.341  0.020  1.341
 471  C1N  F1O   single    1.336  0.020  1.336
 471  C1L  C1M   aromatic  1.384  0.020  1.384
 471  C1L  HC1L  single    0.930  0.020  1.080
 471  C1M  HC1M  single    0.930  0.020  1.080
 471  C1G  O1G   double    1.243  0.020  1.243
 471  O3F  C3G   aromatic  1.339  0.020  1.339
 471  O3F  C3D   aromatic  1.360  0.020  1.360
 471  C3G  N3H   aromatic  1.290  0.020  1.290
 471  C3G  C3I   single    1.456  0.020  1.456
 471  N3H  C3C   aromatic  1.380  0.020  1.380
 471  C3C  C3D   aromatic  1.354  0.020  1.354
 471  C3C  C3B   single    1.488  0.020  1.488
 471  C3D  C3E   single    1.478  0.020  1.478
 471  C3E  H3E1  single    0.970  0.020  1.090
 471  C3E  H3E2  single    0.970  0.020  1.090
 471  C3E  H3E3  single    0.970  0.020  1.090
 471  C3I  C3N   aromatic  1.396  0.020  1.396
 471  C3I  C3J   aromatic  1.396  0.020  1.396
 471  C3N  C3M   aromatic  1.387  0.020  1.387
 471  C3N  HC3N  single    0.930  0.020  1.080
 471  C3M  C3L   aromatic  1.388  0.020  1.388
 471  C3M  HC3M  single    0.930  0.020  1.080
 471  C3L  C3K   aromatic  1.390  0.020  1.390
 471  C3L  HC3L  single    0.930  0.020  1.080
 471  C3K  C3J   aromatic  1.385  0.020  1.385
 471  C3K  HC3K  single    0.930  0.020  1.080
 471  C3J  HC3J  single    0.930  0.020  1.080
 471  C3A  C3B   single    1.520  0.020  1.520
 471  C3A  H3A1  single    0.970  0.020  1.090
 471  C3A  H3A2  single    0.970  0.020  1.090
 471  C3B  H3B1  single    0.970  0.020  1.090
 471  C3B  H3B2  single    0.970  0.020  1.090
 471  C4A  N4B   single    1.441  0.020  1.441
 471  C4A  H4A1  single    0.970  0.020  1.090
 471  C4A  H4A2  single    0.970  0.020  1.090
 471  N4B  C4C   single    1.344  0.020  1.344
 471  N4B  HN4B  single    0.860  0.020  1.020
 471  C4C  O4C   double    1.225  0.020  1.225
 471  C4C  C4D   single    1.513  0.020  1.513
 471  C4D  C4E   single    1.523  0.020  1.523
 471  C4D  H4D1  single    0.970  0.020  1.090
 471  C4D  H4D2  single    0.970  0.020  1.090
 471  C4E  H4E1  single    0.970  0.020  1.090
 471  C4E  H4E2  single    0.970  0.020  1.090
 471  C4E  H4E3  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
 471  HN    N    C1A   113.89  3.000
 471  HN    N    CA    117.97  3.000
 471  C1A   N    CA    127.55  3.000
 471  HCA   CA   C4A   107.82  3.000
 471  HCA   CA   CB    107.91  3.000
 471  C4A   CA   CB    111.21  3.000
 471  HCA   CA   N     109.00  3.000
 471  C4A   CA   N     109.99  3.000
 471  CB    CA   N     110.82  3.000
 471  HB2   CB   HB1   106.69  3.000
 471  HB2   CB   CG    110.33  3.000
 471  HB1   CB   CG    110.74  3.000
 471  HB2   CB   CA    108.22  3.000
 471  HB1   CB   CA    109.54  3.000
 471  CG    CB   CA    111.20  3.000
 471  CD2   CG   CD1   117.67  3.000
 471  CD2   CG   CB    120.89  3.000
 471  CD1   CG   CB    121.29  3.000
 471  HCD1  CD1  CE1   118.84  3.000
 471  HCD1  CD1  CG    119.78  3.000
 471  CE1   CD1  CG    121.38  3.000
 471  HCD2  CD2  CE2   118.53  3.000
 471  HCD2  CD2  CG    119.58  3.000
 471  CE2   CD2  CG    121.89  3.000
 471  HCE1  CE1  CZ    119.50  3.000
 471  HCE1  CE1  CD1   120.26  3.000
 471  CZ    CE1  CD1   120.24  3.000
 471  HCE2  CE2  CZ    121.55  3.000
 471  HCE2  CE2  CD2   118.88  3.000
 471  CZ    CE2  CD2   119.57  3.000
 471  OH    CZ   CE2   124.41  3.000
 471  OH    CZ   CE1   116.34  3.000
 471  CE2   CZ   CE1   119.25  3.000
 471  C3A   OH   CZ    118.81  3.000
 471  C1B   C1A  C1F   119.02  3.000
 471  C1B   C1A  N     119.14  3.000
 471  C1F   C1A  N     121.84  3.000
 471  HC1F  C1F  C1G   119.67  3.000
 471  HC1F  C1F  C1A   116.66  3.000
 471  C1G   C1F  C1A   123.67  3.000
 471  HIB3  C1B  H1B2  107.50  3.000
 471  HIB3  C1B  H1B1  108.17  3.000
 471  H1B2  C1B  H1B1  108.00  3.000
 471  HIB3  C1B  C1A   111.85  3.000
 471  H1B2  C1B  C1A   110.73  3.000
 471  H1B1  C1B  C1A   110.45  3.000
 471  C1G   C1H  C1M   122.76  3.000
 471  C1G   C1H  C1I   118.71  3.000
 471  C1M   C1H  C1I   118.51  3.000
 471  HC1I  C1I  C1J   119.02  3.000
 471  HC1I  C1I  C1H   119.96  3.000
 471  C1J   C1I  C1H   121.02  3.000
 471  HC1J  C1J  C1K   121.25  3.000
 471  HC1J  C1J  C1I   118.92  3.000
 471  C1K   C1J  C1I   119.82  3.000
 471  C1L   C1K  C1N   118.71  3.000
 471  C1L   C1K  C1J   119.82  3.000
 471  C1N   C1K  C1J   121.47  3.000
 471  F1O   C1N  F1P   107.06  3.000
 471  F1O   C1N  F1Q   106.96  3.000
 471  F1P   C1N  F1Q   106.43  3.000
 471  F1O   C1N  C1K   112.80  3.000
 471  F1P   C1N  C1K   111.65  3.000
 471  F1Q   C1N  C1K   111.58  3.000
 471  HC1L  C1L  C1M   118.94  3.000
 471  HC1L  C1L  C1K   121.07  3.000
 471  C1M   C1L  C1K   119.99  3.000
 471  HC1M  C1M  C1L   118.29  3.000
 471  HC1M  C1M  C1H   120.87  3.000
 471  C1L   C1M  C1H   120.83  3.000
 471  O1G   C1G  C1H   117.67  3.000
 471  O1G   C1G  C1F   124.04  3.000
 471  C1H   C1G  C1F   118.29  3.000
 471  C3D   O3F  C3G   106.03  3.000
 471  C3I   C3G  N3H   128.01  3.000
 471  C3I   C3G  O3F   118.98  3.000
 471  N3H   C3G  O3F   113.02  3.000
 471  C3C   N3H  C3G   105.33  3.000
 471  C3B   C3C  C3D   129.52  3.000
 471  C3B   C3C  N3H   121.72  3.000
 471  C3D   C3C  N3H   108.75  3.000
 471  C3E   C3D  C3C   134.80  3.000
 471  C3E   C3D  O3F   118.32  3.000
 471  C3C   C3D  O3F   106.87  3.000
 471  H3E3  C3E  H3E2  107.77  3.000
 471  H3E3  C3E  H3E1  107.80  3.000
 471  H3E2  C3E  H3E1  107.84  3.000
 471  H3E3  C3E  C3D   111.60  3.000
 471  H3E2  C3E  C3D   109.99  3.000
 471  H3E1  C3E  C3D   111.68  3.000
 471  C3J   C3I  C3N   119.41  3.000
 471  C3J   C3I  C3G   119.06  3.000
 471  C3N   C3I  C3G   121.53  3.000
 471  HC3N  C3N  C3M   119.28  3.000
 471  HC3N  C3N  C3I   120.66  3.000
 471  C3M   C3N  C3I   120.06  3.000
 471  HC3M  C3M  C3L   120.13  3.000
 471  HC3M  C3M  C3N   119.52  3.000
 471  C3L   C3M  C3N   120.35  3.000
 471  HC3L  C3L  C3K   120.10  3.000
 471  HC3L  C3L  C3M   120.17  3.000
 471  C3K   C3L  C3M   119.73  3.000
 471  HC3K  C3K  C3J   119.69  3.000
 471  HC3K  C3K  C3L   120.08  3.000
 471  C3J   C3K  C3L   120.23  3.000
 471  HC3J  C3J  C3K   120.09  3.000
 471  HC3J  C3J  C3I   119.69  3.000
 471  C3K   C3J  C3I   120.22  3.000
 471  H3A2  C3A  H3A1  107.67  3.000
 471  H3A2  C3A  C3B   110.15  3.000
 471  H3A1  C3A  C3B   110.00  3.000
 471  H3A2  C3A  OH    110.54  3.000
 471  H3A1  C3A  OH    110.86  3.000
 471  C3B   C3A  OH    107.64  3.000
 471  H3B2  C3B  H3B1  107.13  3.000
 471  H3B2  C3B  C3A   109.78  3.000
 471  H3B1  C3B  C3A   109.40  3.000
 471  H3B2  C3B  C3C   109.86  3.000
 471  H3B1  C3B  C3C   109.61  3.000
 471  C3A   C3B  C3C   110.97  3.000
 471  H4A2  C4A  H4A1  106.92  3.000
 471  H4A2  C4A  N4B   109.93  3.000
 471  H4A1  C4A  N4B   107.81  3.000
 471  H4A2  C4A  CA    108.71  3.000
 471  H4A1  C4A  CA    110.26  3.000
 471  N4B   C4A  CA    113.04  3.000
 471  HN4B  N4B  C4C   118.76  3.000
 471  HN4B  N4B  C4A   117.92  3.000
 471  C4C   N4B  C4A   123.15  3.000
 471  C4D   C4C  O4C   121.93  3.000
 471  C4D   C4C  N4B   115.64  3.000
 471  O4C   C4C  N4B   122.42  3.000
 471  H4D2  C4D  H4D1  106.33  3.000
 471  H4D2  C4D  C4E   110.29  3.000
 471  H4D1  C4D  C4E   109.54  3.000
 471  H4D2  C4D  C4C   111.09  3.000
 471  H4D1  C4D  C4C   107.30  3.000
 471  C4E   C4D  C4C   112.08  3.000
 471  H4E3  C4E  H4E2  107.76  3.000
 471  H4E3  C4E  H4E1  107.92  3.000
 471  H4E2  C4E  H4E1  108.02  3.000
 471  H4E3  C4E  C4D   110.33  3.000
 471  H4E2  C4E  C4D   111.29  3.000
 471  H4E1  C4E  C4D   111.38  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
 471  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 471  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 471  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 471  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 471  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 471  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 471  CONST_07  C1K   C1J  C1I  C1H     0.00   0.0  0
 471  CONST_08  C1K   C1L  C1M  C1H     0.00   0.0  0
 471  CONST_09  C1L   C1M  C1H  C1I     0.00   0.0  0
 471  CONST_10  C1L   C1K  C1J  C1I     0.00   0.0  0
 471  CONST_11  C1M   C1H  C1I  C1J     0.00   0.0  0
 471  CONST_12  C1M   C1L  C1K  C1J     0.00   0.0  0
 471  CONST_13  C3C   N3H  C3G  O3F     0.00   0.0  0
 471  CONST_14  C3N   C3I  C3G  O3F     0.00   0.0  0
 471  CONST_15  C3J   C3I  C3G  O3F   180.00   0.0  0
 471  CONST_16  N3H   C3C  C3D  O3F     0.00   0.0  0
 471  CONST_17  C3C   C3D  O3F  C3G     0.00   0.0  0
 471  CONST_18  C3D   C3C  N3H  C3G     0.00   0.0  0
 471  CONST_19  C3M   C3N  C3I  C3G   180.00   0.0  0
 471  CONST_20  C3K   C3J  C3I  C3G   180.00   0.0  0
 471  CONST_21  C3D   O3F  C3G  N3H     0.00   0.0  0
 471  CONST_22  C3N   C3I  C3G  N3H   180.00   0.0  0
 471  CONST_23  C3J   C3I  C3G  N3H     0.00   0.0  0
 471  CONST_24  C3I   C3G  N3H  C3C   180.00   0.0  0
 471  CONST_25  C3I   C3G  O3F  C3D   180.00   0.0  0
 471  CONST_26  C3L   C3M  C3N  C3I     0.00   0.0  0
 471  CONST_27  C3L   C3K  C3J  C3I     0.00   0.0  0
 471  CONST_28  C3K   C3J  C3I  C3N     0.00   0.0  0
 471  CONST_29  C3K   C3L  C3M  C3N     0.00   0.0  0
 471  CONST_30  C3J   C3I  C3N  C3M     0.00   0.0  0
 471  CONST_31  C3J   C3K  C3L  C3M     0.00   0.0  0
 471  CONST_32  CE1   CD1  CG   CB    180.00   0.0  0
 471  CONST_33  CE2   CD2  CG   CB    180.00   0.0  0
 471  CONST_34  OH    CZ   CE1  CD1   180.00   0.0  0
 471  CONST_35  OH    CZ   CE2  CD2   180.00   0.0  0
 471  CONST_36  C1N   C1K  C1J  C1I   180.00   0.0  0
 471  CONST_37  C1G   C1H  C1I  C1J   180.00   0.0  0
 471  CONST_38  C1M   C1L  C1K  C1N   180.00   0.0  0
 471  CONST_39  C1G   C1H  C1M  C1L   180.00   0.0  0
 471  CONST_40  C3B   C3C  C3D  O3F   180.00   0.0  0
 471  CONST_41  C3E   C3D  O3F  C3G   180.00   0.0  0
 471  CONST_42  C3B   C3C  N3H  C3G   180.00   0.0  0
 471  CONST_43  C3E   C3D  C3C  N3H   180.00   0.0  0
 471  CONST_44  HCE1  CE1  CD1  CG    180.00   0.0  0
 471  CONST_45  HCE2  CE2  CD2  CG    180.00   0.0  0
 471  CONST_46  HCD2  CD2  CG   CD1   180.00   0.0  0
 471  CONST_47  HCD1  CD1  CG   CD2   180.00   0.0  0
 471  CONST_48  HC1J  C1J  C1I  C1H   180.00   0.0  0
 471  CONST_49  HC1L  C1L  C1M  C1H   180.00   0.0  0
 471  CONST_50  HC1M  C1M  C1H  C1I   180.00   0.0  0
 471  CONST_51  HC1I  C1I  C1J  C1K   180.00   0.0  0
 471  CONST_52  HC3N  C3N  C3I  C3G     0.00   0.0  0
 471  CONST_53  HC3J  C3J  C3I  C3G     0.00   0.0  0
 471  CONST_54  HC3M  C3M  C3N  C3I   180.00   0.0  0
 471  CONST_55  HC3K  C3K  C3J  C3I   180.00   0.0  0
 471  CONST_56  HC3L  C3L  C3M  C3N   180.00   0.0  0
 471  CONST_57  O4C   C4C  N4B  C4A     0.00   0.0  0
 471  CONST_58  C4D   C4C  N4B  C4A   180.00   0.0  0
 471  CONST_59  HN4B  N4B  C4C  O4C   180.00   0.0  0
 471  Var_01    CD1   CG   CB   CA     86.88  30.0  2
 471  Var_02    C1I   C1H  C1G  C1F   159.30  30.0  2
 471  Var_03    F1Q   C1N  C1K  C1J   112.49  30.0  2
 471  Var_04    C3A   C3B  C3C  N3H    66.08  30.0  2
 471  Var_05    H3E1  C3E  C3D  O3F    62.81  30.0  2
 471  Var_06    C3B   C3A  OH   CZ    178.02  30.0  3
 471  Var_07    C3C   C3B  C3A  OH   -178.03  30.0  3
 471  Var_08    C1H   C1G  C1F  C1A   176.78  30.0  2
 471  Var_09    C1G   C1F  C1A  N       3.35   0.0  2
 471  Var_10    C1F   C1A  N    CA   -172.40  30.0  2
 471  Var_11    C4C   N4B  C4A  CA     77.16  30.0  3
 471  Var_12    C4E   C4D  C4C  N4B  -132.71  30.0  3
 471  Var_13    H1B1  C1B  C1A  N     175.27  30.0  3
 471  Var_14    H4E1  C4E  C4D  C4C   -57.96  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
 471  chir_01  CA  N  CB  C4A  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
 471  plan-1  O3F   0.020
 471  plan-1  C3G   0.020
 471  plan-1  N3H   0.020
 471  plan-1  C3C   0.020
 471  plan-1  C3D   0.020
 471  plan-1  C3E   0.020
 471  plan-1  C3I   0.020
 471  plan-1  C3B   0.020
 471  plan-2  CB    0.020
 471  plan-2  CG    0.020
 471  plan-2  CD1   0.020
 471  plan-2  CD2   0.020
 471  plan-2  CE1   0.020
 471  plan-2  CE2   0.020
 471  plan-2  CZ    0.020
 471  plan-2  OH    0.020
 471  plan-2  HCD1  0.020
 471  plan-2  HCD2  0.020
 471  plan-2  HCE1  0.020
 471  plan-2  HCE2  0.020
 471  plan-3  C1H   0.020
 471  plan-3  C1I   0.020
 471  plan-3  C1J   0.020
 471  plan-3  C1K   0.020
 471  plan-3  C1N   0.020
 471  plan-3  C1L   0.020
 471  plan-3  C1M   0.020
 471  plan-3  C1G   0.020
 471  plan-3  HC1I  0.020
 471  plan-3  HC1J  0.020
 471  plan-3  HC1L  0.020
 471  plan-3  HC1M  0.020
 471  plan-4  C3G   0.020
 471  plan-4  C3I   0.020
 471  plan-4  C3N   0.020
 471  plan-4  C3M   0.020
 471  plan-4  C3L   0.020
 471  plan-4  C3K   0.020
 471  plan-4  C3J   0.020
 471  plan-4  HC3N  0.020
 471  plan-4  HC3M  0.020
 471  plan-4  HC3L  0.020
 471  plan-4  HC3K  0.020
 471  plan-4  HC3J  0.020
 471  plan-5  C4A   0.020
 471  plan-5  N4B   0.020
 471  plan-5  C4C   0.020
 471  plan-5  O4C   0.020
 471  plan-5  C4D   0.020
 471  plan-5  HN4B  0.020
 471  plan-6  C1F   0.020
 471  plan-6  C1H   0.020
 471  plan-6  C1G   0.020
 471  plan-6  O1G   0.020
 471  plan-7  N     0.020
 471  plan-7  C1A   0.020
 471  plan-7  C1F   0.020
 471  plan-7  C1B   0.020
 471  plan-7  C1G   0.020
 471  plan-7  HC1F  0.020

