# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 04:45:20 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: N-[(1Z)-1-methyl-3-oxo-3-phenylprop-1-en-1-yl]-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(/N[C@@H](Cc1ccc(OCCc2nc(oc2C)c3ccccc3)cc1)C(O)=O)=C/C(=O)c4ccccc4
#
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
 544  544  N-[(1Z)-1-methyl-3-oxo-3-phenylprop-1-en-1-yl]-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-L-tyrosine  ligand  67  38  .  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_544
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
 544  N     N  NH1    0  -0.623  -2.5658  -3.2244   0.1486
 544  CA    C  CH1    0  -0.232  -3.4691  -2.1387  -0.1442
 544  CB    C  CH2    0  -0.493  -3.3137  -1.0398   0.9207
 544  CG    C  CR6    0   0.045  -1.8829  -0.6310   1.1425
 544  CD1   C  CR16   0  -0.276  -1.1721  -1.1159   2.2403
 544  CD2   C  CR16   0  -0.278  -1.1972   0.1701   0.2358
 544  CE1   C  CR16   0  -0.320   0.1690  -0.8355   2.4175
 544  CE2   C  CR16   0  -0.371   0.1520   0.4655   0.3965
 544  CZ    C  CR6    0   0.376   0.8483  -0.0526   1.4864
 544  OH    O  O2     0  -0.466   2.1593   0.1496   1.7244
 544  C1A   C  C      0   0.424  -2.7259  -4.4999  -0.1701
 544  C1F   C  C1     0  -0.591  -1.7061  -5.4362  -0.0225
 544  C1B   C  CH3    0  -0.755  -4.0598  -4.9507  -0.6768
 544  C1H   C  CR6    0   0.012   0.6333  -6.1876   0.5383
 544  C1I   C  CR16   0  -0.310   0.5153  -7.4302  -0.0847
 544  C1J   C  CR16   0  -0.239   1.5110  -8.3876   0.0508
 544  C1K   C  CR16   0  -0.265   2.6375  -8.1208   0.8177
 544  C1L   C  CR16   0  -0.233   2.7673  -6.8857   1.4408
 544  C1M   C  CR16   0  -0.286   1.7770  -5.9276   1.2956
 544  C1G   C  C      0   0.360  -0.3978  -5.1036   0.4203
 544  O1G   O  O      0  -0.493  -0.0540  -3.9509   0.7342
 544  O3F   O  O      0  -0.433   5.7635  -2.7236   0.7731
 544  C3G   C  CR5    0   0.486   5.1582  -2.7378   1.9693
 544  N3H   N  N      0  -0.423   4.6170  -1.6090   2.2768
 544  C3C   C  CR5    0   0.114   4.8767  -0.7763   1.2079
 544  C3D   C  CR5    0   0.290   5.5869  -1.4674   0.2830
 544  C3E   C  CH3    0  -0.756   6.1529  -1.1442  -1.0432
 544  C3I   C  CR6    0  -0.018   5.1880  -3.9612   2.7587
 544  C3N   C  CR16   0  -0.280   4.3376  -4.0788   3.8598
 544  C3M   C  CR16   0  -0.236   4.3639  -5.2204   4.6432
 544  C3L   C  CR16   0  -0.259   5.2397  -6.2567   4.3411
 544  C3K   C  CR16   0  -0.246   6.0836  -6.1463   3.2437
 544  C3J   C  CR16   0  -0.288   6.0584  -5.0079   2.4515
 544  C3A   C  CH2    0  -0.181   2.9537   0.7774   0.7401
 544  C3B   C  CH2    0  -0.568   4.4086   0.6375   1.1540
 544  C     C  C      0   0.429  -3.3032  -1.6016  -1.5983
 544  HN    H  HNH1   0   0.435  -1.6145  -2.9857   0.4226
 544  HA1   H  HCH1   0   0.264  -4.4971  -2.5060  -0.0690
 544  HB1   H  HCH2   0   0.250  -3.9202  -0.1905   0.6073
 544  HB2   H  HCH2   0   0.242  -3.7320  -1.4012   1.8627
 544  HD11  H  HCR6   0   0.245  -1.6792  -1.7379   2.9688
 544  HD21  H  HCR6   0   0.245  -1.7222   0.5750  -0.6208
 544  HE11  H  HCR6   0   0.249   0.7074  -1.2398   3.2656
 544  HE21  H  HCR6   0   0.271   0.6394   1.0965  -0.3351
 544  H1F1  H  H      0   0.243  -1.9540  -6.4611  -0.2516
 544  H1B1  H  HCH3   0   0.262  -4.0602  -6.0219  -0.8606
 544  H1B2  H  HCH3   0   0.264  -4.3104  -4.4432  -1.6085
 544  H1B3  H  HCH3   0   0.261  -4.8513  -4.7284   0.0410
 544  H1I1  H  HCR6   0   0.253  -0.3457  -7.6601  -0.6980
 544  H1J1  H  HCR6   0   0.257   1.4071  -9.3432  -0.4470
 544  H1K1  H  HCR6   0   0.257   3.4106  -8.8704   0.9275
 544  H1L1  H  HCR6   0   0.263   3.6404  -6.6660   2.0414
 544  H1M1  H  HCR6   0   0.248   1.8859  -4.9656   1.7792
 544  H3E1  H  HCH3   0   0.257   6.0109  -0.0869  -1.2583
 544  H3E2  H  HCH3   0   0.261   7.2230  -1.3522  -1.0867
 544  H3E3  H  HCH3   0   0.262   5.6697  -1.7128  -1.8398
 544  H3N1  H  HCR6   0   0.258   3.6548  -3.2730   4.0957
 544  H3M1  H  HCR6   0   0.263   3.6974  -5.3022   5.4916
 544  H3L1  H  HCR6   0   0.263   5.2598  -7.1472   4.9554
 544  H3K1  H  HCR6   0   0.263   6.7665  -6.9498   3.0014
 544  H3J1  H  HCR6   0   0.259   6.7269  -4.9382   1.6037
 544  H3A1  H  HCH2   0   0.234   2.6936   1.8382   0.6480
 544  H3A2  H  HCH2   0   0.225   2.7993   0.3118  -0.2403
 544  H3B1  H  HCH2   0   0.260   4.5623   1.1154   2.1244
 544  H3B2  H  HCH2   0   0.261   5.0073   1.2001   0.4352
 544  O2    O  O      0  -0.584  -2.6074  -2.2723  -2.3767
 544  O1    O  OC    -1  -0.606  -3.9305  -0.5544  -1.8505

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
 544  N    CA    single    1.442  0.020  1.442
 544  N    C1A   single    1.324  0.020  1.324
 544  N    HN    single    0.860  0.020  1.020
 544  CA   CB    single    1.538  0.020  1.538
 544  CA   C     single    1.559  0.020  1.559
 544  CA   HA1   single    0.970  0.020  1.090
 544  CB   CG    single    1.504  0.020  1.504
 544  CB   HB1   single    0.970  0.020  1.090
 544  CB   HB2   single    0.970  0.020  1.090
 544  CG   CD1   aromatic  1.395  0.020  1.395
 544  CG   CD2   aromatic  1.391  0.020  1.391
 544  CD1  CE1   aromatic  1.382  0.020  1.382
 544  CD1  HD11  single    0.930  0.020  1.080
 544  CD2  CE2   aromatic  1.391  0.020  1.391
 544  CD2  HD21  single    0.930  0.020  1.080
 544  CE1  CZ    aromatic  1.393  0.020  1.393
 544  CE1  HE11  single    0.930  0.020  1.080
 544  CE2  CZ    aromatic  1.393  0.020  1.393
 544  CE2  HE21  single    0.930  0.020  1.080
 544  CZ   OH    single    1.348  0.020  1.348
 544  OH   C3A   single    1.412  0.020  1.412
 544  C1A  C1F   double    1.392  0.020  1.392
 544  C1A  C1B   single    1.496  0.020  1.496
 544  C1F  C1G   single    1.421  0.020  1.421
 544  C1F  H1F1  single    0.930  0.020  1.080
 544  C1B  H1B1  single    0.970  0.020  1.090
 544  C1B  H1B2  single    0.970  0.020  1.090
 544  C1B  H1B3  single    0.970  0.020  1.090
 544  C1H  C1I   aromatic  1.395  0.020  1.395
 544  C1H  C1M   aromatic  1.396  0.020  1.396
 544  C1H  C1G   single    1.501  0.020  1.501
 544  C1I  C1J   aromatic  1.388  0.020  1.388
 544  C1I  H1I1  single    0.930  0.020  1.080
 544  C1J  C1K   aromatic  1.389  0.020  1.389
 544  C1J  H1J1  single    0.930  0.020  1.080
 544  C1K  C1L   aromatic  1.389  0.020  1.389
 544  C1K  H1K1  single    0.930  0.020  1.080
 544  C1L  C1M   aromatic  1.386  0.020  1.386
 544  C1L  H1L1  single    0.930  0.020  1.080
 544  C1M  H1M1  single    0.930  0.020  1.080
 544  C1G  O1G   double    1.243  0.020  1.243
 544  O3F  C3G   aromatic  1.341  0.020  1.341
 544  O3F  C3D   aromatic  1.360  0.020  1.360
 544  C3G  N3H   aromatic  1.289  0.020  1.289
 544  C3G  C3I   single    1.456  0.020  1.456
 544  N3H  C3C   aromatic  1.380  0.020  1.380
 544  C3C  C3D   aromatic  1.356  0.020  1.356
 544  C3C  C3B   single    1.490  0.020  1.490
 544  C3D  C3E   single    1.478  0.020  1.478
 544  C3E  H3E1  single    0.970  0.020  1.090
 544  C3E  H3E2  single    0.970  0.020  1.090
 544  C3E  H3E3  single    0.970  0.020  1.090
 544  C3I  C3N   aromatic  1.396  0.020  1.396
 544  C3I  C3J   aromatic  1.396  0.020  1.396
 544  C3N  C3M   aromatic  1.385  0.020  1.385
 544  C3N  H3N1  single    0.930  0.020  1.080
 544  C3M  C3L   aromatic  1.390  0.020  1.390
 544  C3M  H3M1  single    0.930  0.020  1.080
 544  C3L  C3K   aromatic  1.389  0.020  1.389
 544  C3L  H3L1  single    0.930  0.020  1.080
 544  C3K  C3J   aromatic  1.387  0.020  1.387
 544  C3K  H3K1  single    0.930  0.020  1.080
 544  C3J  H3J1  single    0.930  0.020  1.080
 544  C3A  C3B   single    1.519  0.020  1.519
 544  C3A  H3A1  single    0.970  0.020  1.090
 544  C3A  H3A2  single    0.970  0.020  1.090
 544  C3B  H3B1  single    0.970  0.020  1.090
 544  C3B  H3B2  single    0.970  0.020  1.090
 544  O2   C     deloc     1.241  0.020  1.241
 544  O1   C     deloc     1.246  0.020  1.246

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
 544  HN    N    C1A   113.79  3.000
 544  HN    N    CA    117.59  3.000
 544  C1A   N    CA    126.90  3.000
 544  HA1   CA   C     106.24  3.000
 544  HA1   CA   CB    106.69  3.000
 544  C     CA   CB    112.89  3.000
 544  HA1   CA   N     108.76  3.000
 544  C     CA   N     112.46  3.000
 544  CB    CA   N     109.51  3.000
 544  HB2   CB   HB1   107.02  3.000
 544  HB2   CB   CG    109.08  3.000
 544  HB1   CB   CG    111.10  3.000
 544  HB2   CB   CA    108.79  3.000
 544  HB1   CB   CA    107.55  3.000
 544  CG    CB   CA    113.10  3.000
 544  CD2   CG   CD1   117.52  3.000
 544  CD2   CG   CB    121.96  3.000
 544  CD1   CG   CB    120.42  3.000
 544  HD11  CD1  CE1   118.98  3.000
 544  HD11  CD1  CG    119.34  3.000
 544  CE1   CD1  CG    121.68  3.000
 544  HD21  CD2  CE2   118.83  3.000
 544  HD21  CD2  CG    119.47  3.000
 544  CE2   CD2  CG    121.70  3.000
 544  HE11  CE1  CZ    119.39  3.000
 544  HE11  CE1  CD1   120.49  3.000
 544  CZ    CE1  CD1   120.10  3.000
 544  HE21  CE2  CZ    121.37  3.000
 544  HE21  CE2  CD2   118.87  3.000
 544  CZ    CE2  CD2   119.76  3.000
 544  OH    CZ   CE2   124.65  3.000
 544  OH    CZ   CE1   116.13  3.000
 544  CE2   CZ   CE1   119.21  3.000
 544  C3A   OH   CZ    119.39  3.000
 544  C1B   C1A  C1F   119.09  3.000
 544  C1B   C1A  N     118.64  3.000
 544  C1F   C1A  N     122.25  3.000
 544  H1F1  C1F  C1G   120.01  3.000
 544  H1F1  C1F  C1A   116.61  3.000
 544  C1G   C1F  C1A   123.37  3.000
 544  H1B3  C1B  H1B2  107.49  3.000
 544  H1B3  C1B  H1B1  108.17  3.000
 544  H1B2  C1B  H1B1  108.31  3.000
 544  H1B3  C1B  C1A   111.25  3.000
 544  H1B2  C1B  C1A   110.73  3.000
 544  H1B1  C1B  C1A   110.76  3.000
 544  C1G   C1H  C1M   118.09  3.000
 544  C1G   C1H  C1I   123.38  3.000
 544  C1M   C1H  C1I   118.52  3.000
 544  H1I1  C1I  C1J   118.66  3.000
 544  H1I1  C1I  C1H   120.66  3.000
 544  C1J   C1I  C1H   120.68  3.000
 544  H1J1  C1J  C1K   120.10  3.000
 544  H1J1  C1J  C1I   119.68  3.000
 544  C1K   C1J  C1I   120.22  3.000
 544  H1K1  C1K  C1L   120.23  3.000
 544  H1K1  C1K  C1J   120.15  3.000
 544  C1L   C1K  C1J   119.62  3.000
 544  H1L1  C1L  C1M   119.63  3.000
 544  H1L1  C1L  C1K   120.31  3.000
 544  C1M   C1L  C1K   120.07  3.000
 544  H1M1  C1M  C1L   119.74  3.000
 544  H1M1  C1M  C1H   119.37  3.000
 544  C1L   C1M  C1H   120.90  3.000
 544  O1G   C1G  C1H   117.38  3.000
 544  O1G   C1G  C1F   123.40  3.000
 544  C1H   C1G  C1F   119.21  3.000
 544  C3D   O3F  C3G   105.82  3.000
 544  C3I   C3G  N3H   127.95  3.000
 544  C3I   C3G  O3F   118.90  3.000
 544  N3H   C3G  O3F   113.14  3.000
 544  C3C   N3H  C3G   105.35  3.000
 544  C3B   C3C  C3D   128.58  3.000
 544  C3B   C3C  N3H   122.79  3.000
 544  C3D   C3C  N3H   108.63  3.000
 544  C3E   C3D  C3C   134.55  3.000
 544  C3E   C3D  O3F   118.40  3.000
 544  C3C   C3D  O3F   107.05  3.000
 544  H3E3  C3E  H3E2  107.81  3.000
 544  H3E3  C3E  H3E1  107.70  3.000
 544  H3E2  C3E  H3E1  107.78  3.000
 544  H3E3  C3E  C3D   111.80  3.000
 544  H3E2  C3E  C3D   111.71  3.000
 544  H3E1  C3E  C3D   109.87  3.000
 544  C3J   C3I  C3N   119.36  3.000
 544  C3J   C3I  C3G   121.57  3.000
 544  C3N   C3I  C3G   119.07  3.000
 544  H3N1  C3N  C3M   120.16  3.000
 544  H3N1  C3N  C3I   119.57  3.000
 544  C3M   C3N  C3I   120.27  3.000
 544  H3M1  C3M  C3L   120.15  3.000
 544  H3M1  C3M  C3N   119.62  3.000
 544  C3L   C3M  C3N   120.24  3.000
 544  H3L1  C3L  C3K   120.19  3.000
 544  H3L1  C3L  C3M   120.12  3.000
 544  C3K   C3L  C3M   119.69  3.000
 544  H3K1  C3K  C3J   119.54  3.000
 544  H3K1  C3K  C3L   120.09  3.000
 544  C3J   C3K  C3L   120.37  3.000
 544  H3J1  C3J  C3K   119.29  3.000
 544  H3J1  C3J  C3I   120.64  3.000
 544  C3K   C3J  C3I   120.07  3.000
 544  H3A2  C3A  H3A1  107.60  3.000
 544  H3A2  C3A  C3B   109.85  3.000
 544  H3A1  C3A  C3B   109.83  3.000
 544  H3A2  C3A  OH    110.81  3.000
 544  H3A1  C3A  OH    110.82  3.000
 544  C3B   C3A  OH    107.93  3.000
 544  H3B2  C3B  H3B1  106.39  3.000
 544  H3B2  C3B  C3A   107.36  3.000
 544  H3B1  C3B  C3A   109.66  3.000
 544  H3B2  C3B  C3C   109.90  3.000
 544  H3B1  C3B  C3C   109.80  3.000
 544  C3A   C3B  C3C   113.46  3.000
 544  O1    C    O2    127.55  3.000
 544  O1    C    CA    115.12  3.000
 544  O2    C    CA    117.29  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
 544  CONST_01  CZ    CE1  CD1  CG      0.00   0.0  0
 544  CONST_02  CZ    CE2  CD2  CG      0.00   0.0  0
 544  CONST_03  CE2   CD2  CG   CD1     0.00   0.0  0
 544  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 544  CONST_05  CE1   CD1  CG   CD2     0.00   0.0  0
 544  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 544  CONST_07  C1K   C1J  C1I  C1H     0.00   0.0  0
 544  CONST_08  C1K   C1L  C1M  C1H     0.00   0.0  0
 544  CONST_09  C1L   C1M  C1H  C1I     0.00   0.0  0
 544  CONST_10  C1L   C1K  C1J  C1I     0.00   0.0  0
 544  CONST_11  C1M   C1H  C1I  C1J     0.00   0.0  0
 544  CONST_12  C1M   C1L  C1K  C1J     0.00   0.0  0
 544  CONST_13  C3C   N3H  C3G  O3F     0.00   0.0  0
 544  CONST_14  C3N   C3I  C3G  O3F   180.00   0.0  0
 544  CONST_15  C3J   C3I  C3G  O3F     0.00   0.0  0
 544  CONST_16  N3H   C3C  C3D  O3F     0.00   0.0  0
 544  CONST_17  C3C   C3D  O3F  C3G     0.00   0.0  0
 544  CONST_18  C3D   C3C  N3H  C3G     0.00   0.0  0
 544  CONST_19  C3M   C3N  C3I  C3G   180.00   0.0  0
 544  CONST_20  C3K   C3J  C3I  C3G   180.00   0.0  0
 544  CONST_21  C3D   O3F  C3G  N3H     0.00   0.0  0
 544  CONST_22  C3N   C3I  C3G  N3H     0.00   0.0  0
 544  CONST_23  C3J   C3I  C3G  N3H   180.00   0.0  0
 544  CONST_24  C3I   C3G  N3H  C3C   180.00   0.0  0
 544  CONST_25  C3I   C3G  O3F  C3D   180.00   0.0  0
 544  CONST_26  C3L   C3M  C3N  C3I     0.00   0.0  0
 544  CONST_27  C3L   C3K  C3J  C3I     0.00   0.0  0
 544  CONST_28  C3K   C3J  C3I  C3N     0.00   0.0  0
 544  CONST_29  C3K   C3L  C3M  C3N     0.00   0.0  0
 544  CONST_30  C3J   C3I  C3N  C3M     0.00   0.0  0
 544  CONST_31  C3J   C3K  C3L  C3M     0.00   0.0  0
 544  CONST_32  CE1   CD1  CG   CB    180.00   0.0  0
 544  CONST_33  CE2   CD2  CG   CB    180.00   0.0  0
 544  CONST_34  OH    CZ   CE1  CD1   180.00   0.0  0
 544  CONST_35  OH    CZ   CE2  CD2   180.00   0.0  0
 544  CONST_36  C1G   C1H  C1I  C1J   180.00   0.0  0
 544  CONST_37  C1G   C1H  C1M  C1L   180.00   0.0  0
 544  CONST_38  C3B   C3C  C3D  O3F   180.00   0.0  0
 544  CONST_39  C3E   C3D  O3F  C3G   180.00   0.0  0
 544  CONST_40  C3B   C3C  N3H  C3G   180.00   0.0  0
 544  CONST_41  C3E   C3D  C3C  N3H   180.00   0.0  0
 544  CONST_42  HE11  CE1  CD1  CG    180.00   0.0  0
 544  CONST_43  HE21  CE2  CD2  CG    180.00   0.0  0
 544  CONST_44  HD21  CD2  CG   CD1   180.00   0.0  0
 544  CONST_45  HD11  CD1  CG   CD2   180.00   0.0  0
 544  CONST_46  H1J1  C1J  C1I  C1H   180.00   0.0  0
 544  CONST_47  H1L1  C1L  C1M  C1H   180.00   0.0  0
 544  CONST_48  H1M1  C1M  C1H  C1I   180.00   0.0  0
 544  CONST_49  H1K1  C1K  C1J  C1I   180.00   0.0  0
 544  CONST_50  H1I1  C1I  C1J  C1K   180.00   0.0  0
 544  CONST_51  H3N1  C3N  C3I  C3G     0.00   0.0  0
 544  CONST_52  H3J1  C3J  C3I  C3G     0.00   0.0  0
 544  CONST_53  H3M1  C3M  C3N  C3I   180.00   0.0  0
 544  CONST_54  H3K1  C3K  C3J  C3I   180.00   0.0  0
 544  CONST_55  H3L1  C3L  C3M  C3N   180.00   0.0  0
 544  Var_01    CD1   CG   CB   CA   -100.86  30.0  2
 544  Var_02    C1I   C1H  C1G  C1F    17.74  30.0  2
 544  Var_03    C3A   C3B  C3C  N3H   -80.36  30.0  2
 544  Var_04    H3E1  C3E  C3D  O3F  -174.88  30.0  2
 544  Var_05    C3B   C3A  OH   CZ   -169.43  30.0  3
 544  Var_06    C3C   C3B  C3A  OH     63.25  30.0  3
 544  Var_07    C1H   C1G  C1F  C1A  -179.64  30.0  2
 544  Var_08    C1G   C1F  C1A  N      -2.94   0.0  2
 544  Var_09    C1F   C1A  N    CA    170.00  30.0  2
 544  Var_10    H1B1  C1B  C1A  N    -177.76  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
 544  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
 544  plan-1  O3F   0.020
 544  plan-1  C3G   0.020
 544  plan-1  N3H   0.020
 544  plan-1  C3C   0.020
 544  plan-1  C3D   0.020
 544  plan-1  C3E   0.020
 544  plan-1  C3I   0.020
 544  plan-1  C3B   0.020
 544  plan-2  CB    0.020
 544  plan-2  CG    0.020
 544  plan-2  CD1   0.020
 544  plan-2  CD2   0.020
 544  plan-2  CE1   0.020
 544  plan-2  CE2   0.020
 544  plan-2  CZ    0.020
 544  plan-2  OH    0.020
 544  plan-2  HD11  0.020
 544  plan-2  HD21  0.020
 544  plan-2  HE11  0.020
 544  plan-2  HE21  0.020
 544  plan-3  C1H   0.020
 544  plan-3  C1I   0.020
 544  plan-3  C1J   0.020
 544  plan-3  C1K   0.020
 544  plan-3  C1L   0.020
 544  plan-3  C1M   0.020
 544  plan-3  C1G   0.020
 544  plan-3  H1I1  0.020
 544  plan-3  H1J1  0.020
 544  plan-3  H1K1  0.020
 544  plan-3  H1L1  0.020
 544  plan-3  H1M1  0.020
 544  plan-4  C3G   0.020
 544  plan-4  C3I   0.020
 544  plan-4  C3N   0.020
 544  plan-4  C3M   0.020
 544  plan-4  C3L   0.020
 544  plan-4  C3K   0.020
 544  plan-4  C3J   0.020
 544  plan-4  H3N1  0.020
 544  plan-4  H3M1  0.020
 544  plan-4  H3L1  0.020
 544  plan-4  H3K1  0.020
 544  plan-4  H3J1  0.020
 544  plan-5  C1F   0.020
 544  plan-5  C1H   0.020
 544  plan-5  C1G   0.020
 544  plan-5  O1G   0.020
 544  plan-6  CA    0.020
 544  plan-6  C     0.020
 544  plan-6  O2    0.020
 544  plan-6  O1    0.020
 544  plan-7  N     0.020
 544  plan-7  C1A   0.020
 544  plan-7  C1F   0.020
 544  plan-7  C1B   0.020
 544  plan-7  C1G   0.020
 544  plan-7  H1F1  0.020

