# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 15:13:57 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: 6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
#
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
 0Z3  0Z3  6-ammonio-N-(trifluoroacetyl)-L-norleucyl-N-[4-(1-methylethyl)phenyl]-L-phenylalaninamide  peptide  70  36  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0Z3
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
 0Z3  C1    C  C     0   0.369  -3.4440   0.3643   2.2255
 0Z3  C2    C  CT    0   0.965  -4.6467  -0.0470   3.0931
 0Z3  O     O  O     0  -0.452  -2.5104   0.9254   2.7584
 0Z3  F1    F  F     0  -0.293  -4.2463  -0.3626   4.3174
 0Z3  F2    F  F     0  -0.306  -5.5037   0.9735   3.1880
 0Z3  F3    F  F     0  -0.300  -5.3148  -1.0912   2.5966
 0Z3  N     N  NH1   0  -0.637  -3.5792   0.1100   0.9255
 0Z3  CA    C  CH1   0  -0.234  -2.5515   0.4215  -0.0404
 0Z3  C     C  C     0   0.595  -1.3042  -0.4309   0.2426
 0Z3  O1    O  O     0  -0.460  -1.3204  -1.3362   1.0528
 0Z3  CB    C  CH2   0  -0.456  -2.2866   1.9261  -0.1798
 0Z3  CG    C  CH2   0  -0.423  -3.5602   2.7217  -0.4356
 0Z3  CD    C  CH2   0  -0.451  -3.2598   4.1957  -0.6778
 0Z3  CE    C  CH2   0  -0.302  -4.5360   4.9682  -0.9414
 0Z3  NZ    N  NT3   1  -0.777  -4.2526   6.4096  -1.1705
 0Z3  N1    N  NH1   0  -0.647  -0.2303  -0.1197  -0.5076
 0Z3  CA1   C  CH1   0  -0.222   0.9609  -0.9242  -0.5436
 0Z3  C3    C  C     0   0.553   2.1852  -0.0131  -0.5421
 0Z3  O2    O  O     0  -0.461   2.1620   1.0772  -1.0833
 0Z3  CB1   C  CH2   0  -0.521   1.0017  -1.8231  -1.7992
 0Z3  CG1   C  CR6   0   0.140  -0.2259  -2.6810  -1.8933
 0Z3  CD1   C  CR16  0  -0.311  -1.3431  -2.2425  -2.5991
 0Z3  CD2   C  CR16  0  -0.292  -0.2925  -3.9036  -1.2305
 0Z3  CE1   C  CR16  0  -0.239  -2.5053  -3.0018  -2.6341
 0Z3  CE2   C  CR16  0  -0.241  -1.4487  -4.6693  -1.2684
 0Z3  CZ    C  CR16  0  -0.269  -2.5615  -4.2179  -1.9670
 0Z3  C11   C  CR6   0   0.357   4.5715  -0.0741   0.1672
 0Z3  N11   N  NH1   0  -0.741   3.2625  -0.5626   0.0571
 0Z3  C21   C  CR16  0  -0.297   5.0034   1.1566  -0.3216
 0Z3  C31   C  CR16  0  -0.322   6.3293   1.5362  -0.1460
 0Z3  C4    C  CR6   0   0.162   7.2553   0.7312   0.5057
 0Z3  C5    C  CR16  0  -0.299   6.8045  -0.4976   0.9873
 0Z3  C6    C  CR16  0  -0.335   5.4910  -0.8949   0.8241
 0Z3  C1'   C  CH1   0  -0.326   8.6961   1.1567   0.6598
 0Z3  C2'   C  CH3   0  -0.648   9.1711   1.0574   2.1085
 0Z3  C3'   C  CH3   0  -0.640   9.6017   0.3465  -0.2695
 0Z3  H     H  HNH1  0   0.425  -4.3824  -0.3991   0.5934
 0Z3  HA    H  HCH1  0   0.311  -2.9419   0.0685  -1.0001
 0Z3  HB2   H  HCH2  0   0.257  -1.7699   2.3105   0.7001
 0Z3  HB3   H  HCH2  0   0.245  -1.6165   2.0835  -1.0284
 0Z3  HG2   H  HCH2  0   0.236  -4.0810   2.3070  -1.3040
 0Z3  HG3   H  HCH2  0   0.237  -4.2426   2.6277   0.4125
 0Z3  HD2   H  HCH2  0   0.251  -2.7481   4.6157   0.1928
 0Z3  HD3   H  HCH2  0   0.251  -2.5834   4.3009  -1.5307
 0Z3  HE2   H  HCH2  0   0.292  -5.0490   4.6064  -1.8299
 0Z3  HE3   H  HCH2  0   0.292  -5.2209   4.9133  -0.0981
 0Z3  HZ1   H  HNT3  0   0.469  -3.8190   6.8464  -0.3579
 0Z3  HZ2   H  HNT3  0   0.469  -3.6251   6.5525  -1.9614
 0Z3  HZ3   H  HNT3  0   0.478  -5.1042   6.9329  -1.3693
 0Z3  H1    H  HNH1  0   0.400  -0.2972   0.6195  -1.1892
 0Z3  HA1   H  HCH1  0   0.297   0.9593  -1.5569   0.3446
 0Z3  HB21  H  HCH2  0   0.267   1.0879  -1.1881  -2.6848
 0Z3  HB31  H  HCH2  0   0.271   1.9011  -2.4415  -1.7586
 0Z3  HD1   H  HCR6  0   0.249  -1.3033  -1.3005  -3.1336
 0Z3  HD21  H  HCR6  0   0.245   0.5693  -4.2618  -0.6790
 0Z3  HE1   H  HCR6  0   0.253  -3.3643  -2.6448  -3.1881
 0Z3  HE21  H  HCR6  0   0.253  -1.4823  -5.6199  -0.7513
 0Z3  HZ    H  HCR6  0   0.254  -3.4645  -4.8141  -1.9941
 0Z3  HN11  H  HNH1  0   0.420   3.1136  -1.4603   0.4932
 0Z3  H2    H  HCR6  0   0.277   4.3281   1.8230  -0.8326
 0Z3  H3    H  HCR6  0   0.250   6.6420   2.4988  -0.5339
 0Z3  H5    H  HCR6  0   0.250   7.4829  -1.1639   1.5070
 0Z3  H6    H  HCR6  0   0.269   5.1734  -1.8554   1.2132
 0Z3  H1'   H  HCH1  0   0.239   8.7632   2.2068   0.3579
 0Z3  H2'1  H  HCH3  0   0.231   8.5459   1.6521   2.7754
 0Z3  H2'2  H  HCH3  0   0.219   9.1536   0.0259   2.4657
 0Z3  H2'3  H  HCH3  0   0.231  10.1969   1.4171   2.2015
 0Z3  H3'1  H  HCH3  0   0.230   9.3048   0.4615  -1.3126
 0Z3  H3'2  H  HCH3  0   0.228  10.6398   0.6712  -0.1800
 0Z3  H3'3  H  HCH3  0   0.219   9.5650  -0.7174  -0.0271

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
 0Z3  C1   C2    single    1.539  0.020  1.539
 0Z3  C1   O     double    1.213  0.020  1.213
 0Z3  C2   F1    single    1.326  0.020  1.326
 0Z3  C2   F2    single    1.336  0.020  1.336
 0Z3  C2   F3    single    1.335  0.020  1.335
 0Z3  N    CA    single    1.458  0.019  1.458
 0Z3  N    H     single    0.860  0.020  0.860
 0Z3  CA   C     single    1.525  0.021  1.525
 0Z3  CA   CB    single    1.521  0.033  1.521
 0Z3  CA   HA    single    0.970  0.020  0.970
 0Z3  C    O1    double    1.215  0.020  1.215
 0Z3  CB   CG    single    1.523  0.020  1.523
 0Z3  CB   HB2   single    0.970  0.020  1.090
 0Z3  CB   HB3   single    0.970  0.020  1.090
 0Z3  CG   CD    single    1.524  0.020  1.524
 0Z3  CG   HG2   single    0.970  0.020  1.090
 0Z3  CG   HG3   single    0.970  0.020  1.090
 0Z3  CD   CE    single    1.515  0.020  1.515
 0Z3  CD   HD2   single    0.970  0.020  1.090
 0Z3  CD   HD3   single    0.970  0.020  1.090
 0Z3  CE   NZ    single    1.487  0.020  1.487
 0Z3  CE   HE2   single    0.970  0.020  1.090
 0Z3  CE   HE3   single    0.970  0.020  1.090
 0Z3  NZ   HZ1   single    0.890  0.020  1.040
 0Z3  NZ   HZ2   single    0.890  0.020  1.040
 0Z3  NZ   HZ3   single    0.890  0.020  1.040
 0Z3  N1   CA1   single    1.438  0.020  1.438
 0Z3  N1   H1    single    0.860  0.020  1.020
 0Z3  CA1  C3    single    1.526  0.020  1.526
 0Z3  CA1  CB1   single    1.545  0.020  1.545
 0Z3  CA1  HA1   single    0.970  0.020  1.090
 0Z3  C3   O2    double    1.217  0.020  1.217
 0Z3  CB1  CG1   single    1.501  0.020  1.501
 0Z3  CB1  HB21  single    0.970  0.020  1.090
 0Z3  CB1  HB31  single    0.970  0.020  1.090
 0Z3  CG1  CD1   aromatic  1.392  0.020  1.392
 0Z3  CG1  CD2   aromatic  1.392  0.020  1.392
 0Z3  CD1  CE1   aromatic  1.389  0.020  1.389
 0Z3  CD1  HD1   single    0.930  0.020  1.080
 0Z3  CD2  CE2   aromatic  1.387  0.020  1.387
 0Z3  CD2  HD21  single    0.930  0.020  1.080
 0Z3  CE1  CZ    aromatic  1.388  0.020  1.388
 0Z3  CE1  HE1   single    0.930  0.020  1.080
 0Z3  CE2  CZ    aromatic  1.389  0.020  1.389
 0Z3  CE2  HE21  single    0.930  0.020  1.080
 0Z3  CZ   HZ    single    0.930  0.020  1.080
 0Z3  C11  N11   single    1.402  0.020  1.402
 0Z3  C11  C21   aromatic  1.393  0.020  1.393
 0Z3  C11  C6    aromatic  1.397  0.020  1.397
 0Z3  N11  HN11  single    0.860  0.020  1.020
 0Z3  C21  C31   aromatic  1.390  0.020  1.390
 0Z3  C21  H2    single    0.930  0.020  1.080
 0Z3  C31  C4    aromatic  1.389  0.020  1.389
 0Z3  C31  H3    single    0.930  0.020  1.080
 0Z3  C4   C5    aromatic  1.395  0.020  1.395
 0Z3  C4   C1'   single    1.510  0.020  1.510
 0Z3  C5   C6    aromatic  1.382  0.020  1.382
 0Z3  C5   H5    single    0.930  0.020  1.080
 0Z3  C6   H6    single    0.930  0.020  1.080
 0Z3  C1'  C2'   single    1.528  0.020  1.528
 0Z3  C1'  C3'   single    1.530  0.020  1.530
 0Z3  C1'  H1'   single    0.970  0.020  1.090
 0Z3  C2'  H2'1  single    0.970  0.020  1.090
 0Z3  C2'  H2'2  single    0.970  0.020  1.090
 0Z3  C2'  H2'3  single    0.970  0.020  1.090
 0Z3  C3'  H3'1  single    0.970  0.020  1.090
 0Z3  C3'  H3'2  single    0.970  0.020  1.090
 0Z3  C3'  H3'3  single    0.970  0.020  1.090
 0Z3  C1   N     single    1.332  0.020  1.332
 0Z3  C    N1    single    1.346  0.020  1.346
 0Z3  C3   N11   single    1.350  0.020  1.350

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
 0Z3  N     C1   O     126.56  3.000
 0Z3  N     C1   C2    114.83  3.000
 0Z3  O     C1   C2    118.53  3.000
 0Z3  F3    C2   F2    107.62  3.000
 0Z3  F3    C2   F1    107.95  3.000
 0Z3  F2    C2   F1    108.05  3.000
 0Z3  F3    C2   C1    112.98  3.000
 0Z3  F2    C2   C1    109.71  3.000
 0Z3  F1    C2   C1    110.37  3.000
 0Z3  H     N    CA    114.00  3.000
 0Z3  H     N    C1    119.97  3.000
 0Z3  CA    N    C1    122.65  3.000
 0Z3  HA    CA   CB    109.00  3.000
 0Z3  HA    CA   C     110.00  3.000
 0Z3  CB    CA   C     110.50  1.500
 0Z3  HA    CA   N     110.00  3.000
 0Z3  CB    CA   N     110.40  1.500
 0Z3  C     CA   N     111.00  2.800
 0Z3  N1    C    O1    123.67  3.000
 0Z3  N1    C    CA    114.61  3.000
 0Z3  O1    C    CA    121.68  3.000
 0Z3  HB3   CB   HB2   106.57  3.000
 0Z3  HB3   CB   CG    107.88  3.000
 0Z3  HB2   CB   CG    110.34  3.000
 0Z3  HB3   CB   CA    108.53  3.000
 0Z3  HB2   CB   CA    110.75  3.000
 0Z3  CG    CB   CA    112.53  3.000
 0Z3  HG3   CG   HG2   106.63  3.000
 0Z3  HG3   CG   CD    109.25  3.000
 0Z3  HG2   CG   CD    109.53  3.000
 0Z3  HG3   CG   CB    110.30  3.000
 0Z3  HG2   CG   CB    109.47  3.000
 0Z3  CD    CG   CB    111.54  3.000
 0Z3  HD3   CD   HD2   107.13  3.000
 0Z3  HD3   CD   CE    109.65  3.000
 0Z3  HD2   CD   CE    109.68  3.000
 0Z3  HD3   CD   CG    109.82  3.000
 0Z3  HD2   CD   CG    109.70  3.000
 0Z3  CE    CD   CG    110.79  3.000
 0Z3  HE3   CE   HE2   108.63  3.000
 0Z3  HE3   CE   NZ    106.76  3.000
 0Z3  HE2   CE   NZ    106.65  3.000
 0Z3  HE3   CE   CD    111.70  3.000
 0Z3  HE2   CE   CD    111.70  3.000
 0Z3  NZ    CE   CD    111.14  3.000
 0Z3  HZ3   NZ   HZ2   106.92  3.000
 0Z3  HZ3   NZ   HZ1   106.91  3.000
 0Z3  HZ2   NZ   HZ1   107.25  3.000
 0Z3  HZ3   NZ   CE    111.63  3.000
 0Z3  HZ2   NZ   CE    111.88  3.000
 0Z3  HZ1   NZ   CE    111.94  3.000
 0Z3  H1    N1   CA1   116.64  3.000
 0Z3  H1    N1   C     119.57  3.000
 0Z3  CA1   N1   C     123.05  3.000
 0Z3  HA1   CA1  CB1   108.93  3.000
 0Z3  HA1   CA1  C3    110.29  3.000
 0Z3  CB1   CA1  C3    109.09  3.000
 0Z3  HA1   CA1  N1    107.64  3.000
 0Z3  CB1   CA1  N1    111.58  3.000
 0Z3  C3    CA1  N1    109.30  3.000
 0Z3  N11   C3   O2    125.26  3.000
 0Z3  N11   C3   CA1   113.43  3.000
 0Z3  O2    C3   CA1   121.26  3.000
 0Z3  HB31  CB1  HB21  107.10  3.000
 0Z3  HB31  CB1  CG1   110.62  3.000
 0Z3  HB21  CB1  CG1   110.23  3.000
 0Z3  HB31  CB1  CA1   108.73  3.000
 0Z3  HB21  CB1  CA1   108.82  3.000
 0Z3  CG1   CB1  CA1   111.23  3.000
 0Z3  CD2   CG1  CD1   118.65  3.000
 0Z3  CD2   CG1  CB1   120.75  3.000
 0Z3  CD1   CG1  CB1   120.54  3.000
 0Z3  HD1   CD1  CE1   119.57  3.000
 0Z3  HD1   CD1  CG1   119.61  3.000
 0Z3  CE1   CD1  CG1   120.81  3.000
 0Z3  HD21  CD2  CE2   119.61  3.000
 0Z3  HD21  CD2  CG1   119.63  3.000
 0Z3  CE2   CD2  CG1   120.76  3.000
 0Z3  HE1   CE1  CZ    120.17  3.000
 0Z3  HE1   CE1  CD1   119.78  3.000
 0Z3  CZ    CE1  CD1   120.05  3.000
 0Z3  HE21  CE2  CZ    120.04  3.000
 0Z3  HE21  CE2  CD2   119.83  3.000
 0Z3  CZ    CE2  CD2   120.13  3.000
 0Z3  HZ    CZ   CE2   120.12  3.000
 0Z3  HZ    CZ   CE1   120.28  3.000
 0Z3  CE2   CZ   CE1   119.60  3.000
 0Z3  C6    C11  C21   118.70  3.000
 0Z3  C6    C11  N11   116.56  3.000
 0Z3  C21   C11  N11   124.75  3.000
 0Z3  HN11  N11  C11   114.45  3.000
 0Z3  HN11  N11  C3    115.87  3.000
 0Z3  C11   N11  C3    129.68  3.000
 0Z3  H2    C21  C31   119.25  3.000
 0Z3  H2    C21  C11   121.24  3.000
 0Z3  C31   C21  C11   119.51  3.000
 0Z3  H3    C31  C4    119.34  3.000
 0Z3  H3    C31  C21   118.19  3.000
 0Z3  C4    C31  C21   122.46  3.000
 0Z3  C1'   C4   C5    121.42  3.000
 0Z3  C1'   C4   C31   121.37  3.000
 0Z3  C5    C4   C31   117.20  3.000
 0Z3  H5    C5   C6    118.35  3.000
 0Z3  H5    C5   C4    120.33  3.000
 0Z3  C6    C5   C4    121.31  3.000
 0Z3  H6    C6   C5    119.40  3.000
 0Z3  H6    C6   C11   119.78  3.000
 0Z3  C5    C6   C11   120.82  3.000
 0Z3  H1'   C1'  C3'   107.71  3.000
 0Z3  H1'   C1'  C2'   107.75  3.000
 0Z3  C3'   C1'  C2'   110.95  3.000
 0Z3  H1'   C1'  C4    107.49  3.000
 0Z3  C3'   C1'  C4    110.70  3.000
 0Z3  C2'   C1'  C4    112.03  3.000
 0Z3  H2'3  C2'  H2'2  107.38  3.000
 0Z3  H2'3  C2'  H2'1  107.88  3.000
 0Z3  H2'2  C2'  H2'1  107.82  3.000
 0Z3  H2'3  C2'  C1'   110.59  3.000
 0Z3  H2'2  C2'  C1'   111.51  3.000
 0Z3  H2'1  C2'  C1'   111.48  3.000
 0Z3  H3'3  C3'  H3'2  107.67  3.000
 0Z3  H3'3  C3'  H3'1  107.82  3.000
 0Z3  H3'2  C3'  H3'1  107.82  3.000
 0Z3  H3'3  C3'  C1'   111.19  3.000
 0Z3  H3'2  C3'  C1'   110.83  3.000
 0Z3  H3'1  C3'  C1'   111.35  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
 0Z3  CONST_01  CZ    CE1  CD1  CG1     0.00   0.0  0
 0Z3  CONST_02  CZ    CE2  CD2  CG1     0.00   0.0  0
 0Z3  CONST_03  CE2   CD2  CG1  CD1     0.00   0.0  0
 0Z3  CONST_04  CE2   CZ   CE1  CD1     0.00   0.0  0
 0Z3  CONST_05  CE1   CD1  CG1  CD2     0.00   0.0  0
 0Z3  CONST_06  CE1   CZ   CE2  CD2     0.00   0.0  0
 0Z3  CONST_07  C4    C31  C21  C11     0.00   0.0  0
 0Z3  CONST_08  C4    C5   C6   C11     0.00   0.0  0
 0Z3  CONST_09  C5    C6   C11  C21     0.00   0.0  0
 0Z3  CONST_10  C5    C4   C31  C21     0.00   0.0  0
 0Z3  CONST_11  C6    C11  C21  C31     0.00   0.0  0
 0Z3  CONST_12  C6    C5   C4   C31     0.00   0.0  0
 0Z3  CONST_13  CE1   CD1  CG1  CB1   180.00   0.0  0
 0Z3  CONST_14  CE2   CD2  CG1  CB1   180.00   0.0  0
 0Z3  CONST_15  C31   C21  C11  N11   180.00   0.0  0
 0Z3  CONST_16  C5    C6   C11  N11   180.00   0.0  0
 0Z3  CONST_17  C1'   C4   C31  C21   180.00   0.0  0
 0Z3  CONST_18  C1'   C4   C5   C6    180.00   0.0  0
 0Z3  CONST_19  HE1   CE1  CD1  CG1   180.00   0.0  0
 0Z3  CONST_20  HE21  CE2  CD2  CG1   180.00   0.0  0
 0Z3  CONST_21  HD21  CD2  CG1  CD1   180.00   0.0  0
 0Z3  CONST_22  HZ    CZ   CE1  CD1   180.00   0.0  0
 0Z3  CONST_23  HD1   CD1  CG1  CD2   180.00   0.0  0
 0Z3  CONST_24  H3    C31  C21  C11   180.00   0.0  0
 0Z3  CONST_25  H5    C5   C6   C11   180.00   0.0  0
 0Z3  CONST_26  H6    C6   C11  C21   180.00   0.0  0
 0Z3  CONST_27  H2    C21  C31  C4    180.00   0.0  0
 0Z3  CONST_28  C21   C11  N11  C3      0.00   0.0  0
 0Z3  CONST_29  C6    C11  N11  C3    180.00   0.0  0
 0Z3  CONST_30  HN11  N11  C11  C21   180.00   0.0  0
 0Z3  CONST_31  C11   N11  C3   CA1   180.00   0.0  0
 0Z3  CONST_32  C11   N11  C3   O2      0.00   0.0  0
 0Z3  CONST_33  CA    N    C1   C2    180.00   0.0  0
 0Z3  CONST_34  CA    N    C1   O       0.00   0.0  0
 0Z3  CONST_35  CA1   N1   C    CA    180.00   0.0  0
 0Z3  CONST_36  CA1   N1   C    O1      0.00   0.0  0
 0Z3  CONST_37  H     N    C1   C2      0.00   0.0  0
 0Z3  CONST_38  H1    N1   C    CA      0.00   0.0  0
 0Z3  Var_01    CD1   CG1  CB1  CA1    91.68  30.0  2
 0Z3  Var_02    C2'   C1'  C4   C31   128.66  30.0  2
 0Z3  Var_03    H2'1  C2'  C1'  C4    -57.13  30.0  3
 0Z3  Var_04    H3'1  C3'  C1'  C4     58.41  30.0  3
 0Z3  Var_05    F1    C2   C1   O     -32.55  30.0  3
 0Z3  Var_06    CD    CG   CB   CA   -175.58  30.0  3
 0Z3  Var_07    CE    CD   CG   CB    179.53  30.0  3
 0Z3  Var_08    NZ    CE   CD   CG    179.64  30.0  3
 0Z3  Var_09    HZ1   NZ   CE   CD    -61.46  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
 0Z3  chir_01  CA   N   C    CB  positiv
 0Z3  chir_02  CA1  N1  CB1  C3  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
 0Z3  plan-1  CB1   0.020
 0Z3  plan-1  CG1   0.020
 0Z3  plan-1  CD1   0.020
 0Z3  plan-1  CD2   0.020
 0Z3  plan-1  CE1   0.020
 0Z3  plan-1  CE2   0.020
 0Z3  plan-1  CZ    0.020
 0Z3  plan-1  HD1   0.020
 0Z3  plan-1  HD21  0.020
 0Z3  plan-1  HE1   0.020
 0Z3  plan-1  HE21  0.020
 0Z3  plan-1  HZ    0.020
 0Z3  plan-2  C11   0.020
 0Z3  plan-2  N11   0.020
 0Z3  plan-2  C21   0.020
 0Z3  plan-2  C31   0.020
 0Z3  plan-2  C4    0.020
 0Z3  plan-2  C5    0.020
 0Z3  plan-2  C6    0.020
 0Z3  plan-2  C1'   0.020
 0Z3  plan-2  H2    0.020
 0Z3  plan-2  H3    0.020
 0Z3  plan-2  H5    0.020
 0Z3  plan-2  H6    0.020
 0Z3  plan-3  C1    0.020
 0Z3  plan-3  C2    0.020
 0Z3  plan-3  O     0.020
 0Z3  plan-3  N     0.020
 0Z3  plan-3  CA    0.020
 0Z3  plan-3  H     0.020
 0Z3  plan-4  CA    0.020
 0Z3  plan-4  C     0.020
 0Z3  plan-4  O1    0.020
 0Z3  plan-4  N1    0.020
 0Z3  plan-4  CA1   0.020
 0Z3  plan-4  H1    0.020
 0Z3  plan-5  CA1   0.020
 0Z3  plan-5  C3    0.020
 0Z3  plan-5  O2    0.020
 0Z3  plan-5  C11   0.020
 0Z3  plan-5  N11   0.020
 0Z3  plan-5  HN11  0.020

