# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Sep 23 04:44:26 2022
#   Inital geometry file: a 148 line input string
#   Ligand name: L-gamma-glutamyl-S-{4-(ethylamino)-6-[(1-methylethyl)amino]-1,3,5-triazin-2-yl}-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1nc(NC(C)C)nc(SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)n1
#
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
 ATA  ATA  "ATRAZINE GLUTATHIONE CONJUGATE"  ligand  63  33  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ATA
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
 ATA  N'    N  NH2   0  -0.796  -14.0503  33.8736  65.1791
 ATA  CA'   C  CH1   0  -0.172  -13.9393  33.6996  63.7442
 ATA  CB'   C  CH2   0  -0.444  -12.4685  33.4427  63.3854
 ATA  CG'   C  CH2   0  -0.606  -12.2187  33.3452  61.8888
 ATA  CC'   C  C     0   0.530  -14.7874  32.5396  63.2594
 ATA  O1'   O  O     0  -0.442  -15.3160  32.5147  62.1746
 ATA  O2'   O  OH1   0  -0.578  -14.8583  31.5382  64.1248
 ATA  C'    C  C     0   0.582  -10.7506  33.3494  61.5286
 ATA  O'    O  O     0  -0.469   -9.8647  33.1285  62.3343
 ATA  N5    N  N     0  -0.520   -6.5297  29.9174  62.5066
 ATA  C6    C  CR6   0   0.605   -7.6577  29.2117  62.4391
 ATA  N1    N  N     0  -0.499   -8.6507  29.4270  61.5569
 ATA  C2    C  CR6   0   0.246   -8.4039  30.4079  60.7101
 ATA  N3    N  N     0  -0.486   -7.3189  31.1479  60.6392
 ATA  C4    C  CR6   0   0.626   -6.4007  30.8682  61.5848
 ATA  N     N  NH1   0  -0.655  -10.5085  33.6218  60.2203
 ATA  CA    C  CH1   0  -0.208   -9.2218  33.4368  59.6093
 ATA  C     C  C     0   0.587   -8.7518  34.6636  58.8334
 ATA  O     O  O     0  -0.481   -7.8703  34.5850  57.9917
 ATA  CB    C  CH2   0  -0.580   -9.1750  32.1933  58.7194
 ATA  SG    S  S2    0   0.063   -9.7167  30.6991  59.5793
 ATA  N7    N  NH1   0  -0.640   -5.2882  31.6065  61.5658
 ATA  C12   C  CH2   0  -0.259   -6.8784  27.8671  64.3448
 ATA  C13   C  CH3   0  -0.698   -7.3674  26.6588  65.1205
 ATA  C8    C  CH1   0  -0.094   -4.2419  31.5674  62.5730
 ATA  C9    C  CH3   0  -0.662   -2.9188  31.9543  61.9297
 ATA  C10   C  CH3   0  -0.646   -4.5826  32.4680  63.7563
 ATA  ND    N  NH1   0  -0.636   -9.3243  35.8294  59.1647
 ATA  CAD   C  CH2   0  -0.404   -8.8656  37.0560  58.5818
 ATA  CD    C  C     0   0.526   -7.4371  37.4252  58.9286
 ATA  OD    O  O     0  -0.436   -6.7591  38.1377  58.2342
 ATA  OT'   O  OH1   0  -0.582   -7.0436  36.9295  60.0914
 ATA  HN'1  H  HNH2  0   0.353  -14.9884  34.1648  65.4253
 ATA  HN'2  H  HNH2  0   0.353  -13.4439  34.6335  65.4618
 ATA  HA'   H  HCH1  0   0.244  -14.2760  34.5717  63.1670
 ATA  HB'1  H  HCH2  0   0.253  -11.8938  34.2776  63.7947
 ATA  HB'2  H  HCH2  0   0.247  -12.1227  32.5435  63.8982
 ATA  HG'1  H  HCH2  0   0.282  -12.6410  32.4232  61.4766
 ATA  HG'2  H  HCH2  0   0.267  -12.7205  34.1621  61.3624
 ATA  HO'2  H  HOH1  0   0.476  -15.3798  30.8163  63.7414
 ATA  HN    H  HNH1  0   0.406  -11.3055  33.7011  59.6047
 ATA  HA    H  HCH1  0   0.315   -8.4936  33.3039  60.4128
 ATA  HB1   H  HCH2  0   0.300   -9.8645  32.2905  57.8776
 ATA  HB2   H  HCH2  0   0.298   -8.1767  32.0394  58.3183
 ATA  H7    H  HNH1  0   0.391   -5.2752  32.3685  60.9044
 ATA  H11   H  HNH1  0   0.398   -8.7035  27.7176  63.2637
 ATA  H121  H  HCH2  0   0.234   -5.9074  27.6525  63.8931
 ATA  H122  H  HCH2  0   0.232   -6.7289  28.7106  65.0241
 ATA  H131  H  HCH3  0   0.245   -6.6504  26.4036  65.8989
 ATA  H132  H  HCH3  0   0.234   -8.3264  26.8566  65.6008
 ATA  H133  H  HCH3  0   0.234   -7.4823  25.7895  64.4722
 ATA  H8    H  HCH1  0   0.246   -4.1730  30.5373  62.9249
 ATA  H91   H  HCH3  0   0.237   -2.1161  31.9096  62.6651
 ATA  H92   H  HCH3  0   0.238   -2.6646  31.2822  61.1100
 ATA  H93   H  HCH3  0   0.225   -2.9540  32.9735  61.5384
 ATA  H101  H  HCH3  0   0.228   -3.8061  32.4084  64.5199
 ATA  H102  H  HCH3  0   0.221   -4.6657  33.5093  63.4398
 ATA  H103  H  HCH3  0   0.233   -5.5272  32.1732  64.2137
 ATA  HN'   H  HNH1  0   0.414  -10.0111  35.8582  59.9007
 ATA  HA'1  H  HCH2  0   0.284   -8.9511  37.0400  57.4947
 ATA  HA'2  H  HCH2  0   0.306   -9.5092  37.8632  58.9366
 ATA  HO'   H  HOH1  0   0.482   -6.1363  37.2138  60.2808
 ATA  N11   N  NH1   0  -0.644   -7.8315  28.2200  63.3139

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
 ATA  N'   CA'   single    1.450  0.020  1.450
 ATA  N'   HN'1  single    0.890  0.020  1.040
 ATA  N'   HN'2  single    0.890  0.020  1.040
 ATA  CA'  CB'   single    1.536  0.020  1.536
 ATA  CA'  CC'   single    1.517  0.020  1.517
 ATA  CA'  HA'   single    0.970  0.020  1.090
 ATA  CB'  CG'   single    1.520  0.020  1.520
 ATA  CB'  HB'1  single    0.970  0.020  1.090
 ATA  CB'  HB'2  single    0.970  0.020  1.090
 ATA  CG'  C'    single    1.512  0.020  1.512
 ATA  CG'  HG'1  single    0.970  0.020  1.090
 ATA  CG'  HG'2  single    0.970  0.020  1.090
 ATA  CC'  O1'   double    1.207  0.020  1.207
 ATA  CC'  O2'   single    1.325  0.020  1.325
 ATA  O2'  HO'2  single    0.850  0.020  0.980
 ATA  C'   O'    double    1.218  0.020  1.218
 ATA  C'   N     single    1.358  0.020  1.358
 ATA  N5   C6    aromatic  1.332  0.020  1.332
 ATA  N5   C4    aromatic  1.331  0.020  1.331
 ATA  C6   N1    aromatic  1.346  0.020  1.346
 ATA  C6   N11   single    1.334  0.020  1.334
 ATA  N1   C2    aromatic  1.319  0.020  1.319
 ATA  C2   N3    aromatic  1.315  0.020  1.315
 ATA  C2   SG    single    1.757  0.020  1.757
 ATA  N3   C4    aromatic  1.347  0.020  1.347
 ATA  C4   N7    single    1.335  0.020  1.335
 ATA  N    CA    single    1.436  0.020  1.436
 ATA  N    HN    single    0.860  0.020  1.020
 ATA  CA   C     single    1.526  0.020  1.526
 ATA  CA   CB    single    1.530  0.020  1.530
 ATA  CA   HA    single    0.970  0.020  1.090
 ATA  C    O     double    1.221  0.020  1.221
 ATA  C    ND    single    1.340  0.020  1.340
 ATA  CB   SG    single    1.807  0.020  1.807
 ATA  CB   HB1   single    0.970  0.020  1.090
 ATA  CB   HB2   single    0.970  0.020  1.090
 ATA  N7   C8    single    1.453  0.020  1.453
 ATA  N7   H7    single    0.860  0.020  1.020
 ATA  N11  C12   single    1.448  0.020  1.448
 ATA  N11  H11   single    0.860  0.020  1.020
 ATA  C12  C13   single    1.517  0.020  1.517
 ATA  C12  H121  single    0.970  0.020  1.090
 ATA  C12  H122  single    0.970  0.020  1.090
 ATA  C13  H131  single    0.970  0.020  1.090
 ATA  C13  H132  single    0.970  0.020  1.090
 ATA  C13  H133  single    0.970  0.020  1.090
 ATA  C8   C9    single    1.521  0.020  1.521
 ATA  C8   C10   single    1.526  0.020  1.526
 ATA  C8   H8    single    0.970  0.020  1.090
 ATA  C9   H91   single    0.970  0.020  1.090
 ATA  C9   H92   single    0.970  0.020  1.090
 ATA  C9   H93   single    0.970  0.020  1.090
 ATA  C10  H101  single    0.970  0.020  1.090
 ATA  C10  H102  single    0.970  0.020  1.090
 ATA  C10  H103  single    0.970  0.020  1.090
 ATA  ND   CAD   single    1.433  0.020  1.433
 ATA  ND   HN'   single    0.860  0.020  1.020
 ATA  CAD  CD    single    1.516  0.020  1.516
 ATA  CAD  HA'1  single    0.970  0.020  1.090
 ATA  CAD  HA'2  single    0.970  0.020  1.090
 ATA  CD   OD    double    1.204  0.020  1.204
 ATA  CD   OT'   single    1.324  0.020  1.324
 ATA  OT'  HO'   single    0.850  0.020  0.980

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
 ATA  HN'2  N'   HN'1  105.74  3.000
 ATA  HN'2  N'   CA'   108.70  3.000
 ATA  HN'1  N'   CA'   110.25  3.000
 ATA  HA'   CA'  CC'   105.53  3.000
 ATA  HA'   CA'  CB'   107.68  3.000
 ATA  CC'   CA'  CB'   109.45  3.000
 ATA  HA'   CA'  N'    113.65  3.000
 ATA  CC'   CA'  N'    111.43  3.000
 ATA  CB'   CA'  N'    108.95  3.000
 ATA  HB'2  CB'  HB'1  106.67  3.000
 ATA  HB'2  CB'  CG'   110.95  3.000
 ATA  HB'1  CB'  CG'   109.34  3.000
 ATA  HB'2  CB'  CA'   109.36  3.000
 ATA  HB'1  CB'  CA'   106.76  3.000
 ATA  CG'   CB'  CA'   113.46  3.000
 ATA  HG'2  CG'  HG'1  105.72  3.000
 ATA  HG'2  CG'  C'    109.20  3.000
 ATA  HG'1  CG'  C'    106.69  3.000
 ATA  HG'2  CG'  CB'   110.51  3.000
 ATA  HG'1  CG'  CB'   111.18  3.000
 ATA  C'    CG'  CB'   113.20  3.000
 ATA  O2'   CC'  O1'   123.22  3.000
 ATA  O2'   CC'  CA'   113.52  3.000
 ATA  O1'   CC'  CA'   123.23  3.000
 ATA  HO'2  O2'  CC'   109.45  3.000
 ATA  N     C'   O'    122.97  3.000
 ATA  N     C'   CG'   113.78  3.000
 ATA  O'    C'   CG'   123.25  3.000
 ATA  C4    N5   C6    115.19  3.000
 ATA  N11   C6   N1    116.92  3.000
 ATA  N11   C6   N5    118.10  3.000
 ATA  N1    C6   N5    124.98  3.000
 ATA  C2    N1   C6    113.69  3.000
 ATA  SG    C2   N3    119.24  3.000
 ATA  SG    C2   N1    113.37  3.000
 ATA  N3    C2   N1    127.39  3.000
 ATA  C4    N3   C2    114.06  3.000
 ATA  N7    C4   N3    116.30  3.000
 ATA  N7    C4   N5    119.06  3.000
 ATA  N3    C4   N5    124.64  3.000
 ATA  HN    N    CA    117.23  3.000
 ATA  HN    N    C'    117.53  3.000
 ATA  CA    N    C'    122.93  3.000
 ATA  HA    CA   CB    107.97  3.000
 ATA  HA    CA   C     105.46  3.000
 ATA  CB    CA   C     110.38  3.000
 ATA  HA    CA   N     107.45  3.000
 ATA  CB    CA   N     112.30  3.000
 ATA  C     CA   N     112.88  3.000
 ATA  ND    C    O     122.32  3.000
 ATA  ND    C    CA    116.23  3.000
 ATA  O     C    CA    121.40  3.000
 ATA  HB2   CB   HB1   107.94  3.000
 ATA  HB2   CB   SG    109.51  3.000
 ATA  HB1   CB   SG    104.54  3.000
 ATA  HB2   CB   CA    110.97  3.000
 ATA  HB1   CB   CA    110.89  3.000
 ATA  SG    CB   CA    112.71  3.000
 ATA  CB    SG   C2    102.67  3.000
 ATA  H7    N7   C8    117.74  3.000
 ATA  H7    N7   C4    115.95  3.000
 ATA  C8    N7   C4    125.12  3.000
 ATA  H122  C12  H121  106.68  3.000
 ATA  H122  C12  C13   109.93  3.000
 ATA  H121  C12  C13   109.98  3.000
 ATA  H122  C12  N11   110.15  3.000
 ATA  H121  C12  N11   109.80  3.000
 ATA  C13   C12  N11   110.25  3.000
 ATA  H133  C13  H132  108.29  3.000
 ATA  H133  C13  H131  107.91  3.000
 ATA  H132  C13  H131  107.87  3.000
 ATA  H133  C13  C12   111.40  3.000
 ATA  H132  C13  C12   111.36  3.000
 ATA  H131  C13  C12   109.88  3.000
 ATA  H8    C8   C10   108.75  3.000
 ATA  H8    C8   C9    108.77  3.000
 ATA  C10   C8   C9    111.84  3.000
 ATA  H8    C8   N7    107.13  3.000
 ATA  C10   C8   N7    111.16  3.000
 ATA  C9    C8   N7    109.05  3.000
 ATA  H93   C9   H92   108.27  3.000
 ATA  H93   C9   H91   107.69  3.000
 ATA  H92   C9   H91   108.08  3.000
 ATA  H93   C9   C8    111.15  3.000
 ATA  H92   C9   C8    111.34  3.000
 ATA  H91   C9   C8    110.17  3.000
 ATA  H103  C10  H102  108.28  3.000
 ATA  H103  C10  H101  107.96  3.000
 ATA  H102  C10  H101  108.02  3.000
 ATA  H103  C10  C8    111.06  3.000
 ATA  H102  C10  C8    110.82  3.000
 ATA  H101  C10  C8    110.59  3.000
 ATA  HN'   ND   CAD   119.40  3.000
 ATA  HN'   ND   C     119.79  3.000
 ATA  CAD   ND   C     120.47  3.000
 ATA  HA'2  CAD  HA'1  106.78  3.000
 ATA  HA'2  CAD  CD    107.53  3.000
 ATA  HA'1  CAD  CD    107.79  3.000
 ATA  HA'2  CAD  ND    108.17  3.000
 ATA  HA'1  CAD  ND    111.57  3.000
 ATA  CD    CAD  ND    114.65  3.000
 ATA  OT'   CD   OD    124.11  3.000
 ATA  OT'   CD   CAD   112.95  3.000
 ATA  OD    CD   CAD   122.89  3.000
 ATA  HO'   OT'  CD    109.87  3.000
 ATA  H11   N11  C12   118.92  3.000
 ATA  H11   N11  C6    116.80  3.000
 ATA  C12   N11  C6    124.23  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
 ATA  CONST_01  C2    N1   C6   N5      0.00   0.0  0
 ATA  CONST_02  C2    N3   C4   N5      0.00   0.0  0
 ATA  CONST_03  N3    C4   N5   C6      0.00   0.0  0
 ATA  CONST_04  N3    C2   N1   C6      0.00   0.0  0
 ATA  CONST_05  C4    N5   C6   N1      0.00   0.0  0
 ATA  CONST_06  C4    N3   C2   N1      0.00   0.0  0
 ATA  CONST_07  N7    C4   N5   C6    180.00   0.0  0
 ATA  CONST_08  SG    C2   N1   C6    180.00   0.0  0
 ATA  CONST_09  N11   C6   N1   C2    180.00   0.0  0
 ATA  CONST_10  N7    C4   N3   C2    180.00   0.0  0
 ATA  CONST_11  N11   C6   N5   C4    180.00   0.0  0
 ATA  CONST_12  SG    C2   N3   C4    180.00   0.0  0
 ATA  CONST_13  C12   N11  C6   N5      0.00   0.0  0
 ATA  CONST_14  C8    N7   C4   N5      0.00   0.0  0
 ATA  CONST_15  C12   N11  C6   N1    180.00   0.0  0
 ATA  CONST_16  C8    N7   C4   N3    180.00   0.0  0
 ATA  CONST_17  H11   N11  C6   N5    180.00   0.0  0
 ATA  CONST_18  H7    N7   C4   N5    180.00   0.0  0
 ATA  CONST_19  H11   N11  C6   N1      0.00   0.0  0
 ATA  CONST_20  H7    N7   C4   N3      0.00   0.0  0
 ATA  CONST_21  CA    N    C'   CG'   180.00   0.0  0
 ATA  CONST_22  CA    N    C'   O'      0.00   0.0  0
 ATA  CONST_23  CAD   ND   C    CA    180.00   0.0  0
 ATA  CONST_24  CAD   ND   C    O       0.00   0.0  0
 ATA  CONST_25  HN    N    C'   CG'     0.00   0.0  0
 ATA  CONST_26  HN    N    C'   O'    180.00   0.0  0
 ATA  CONST_27  HN'   ND   C    CA      0.00   0.0  0
 ATA  CONST_28  HN'   ND   C    O     180.00   0.0  0
 ATA  CONST_29  HO'2  O2'  CC'  CA'   180.00   0.0  0
 ATA  CONST_30  HO'2  O2'  CC'  O1'     0.00   0.0  0
 ATA  CONST_31  HO'   OT'  CD   CAD   180.00   0.0  0
 ATA  CONST_32  HO'   OT'  CD   OD      0.00   0.0  0
 ATA  Var_01    CB    SG   C2   N1    173.24  30.0  2
 ATA  Var_02    CB    SG   C2   N3     -6.84  30.0  2
 ATA  Var_03    C13   C12  N11  C6   -177.63  30.0  3
 ATA  Var_04    CA    CB   SG   C2    -70.43  30.0  2
 ATA  Var_05    C9    C8   N7   C4    152.13  30.0  3
 ATA  Var_06    C10   C8   N7   C4    -84.10  30.0  3
 ATA  Var_07    H121  C12  N11  C6    -56.31  30.0  3
 ATA  Var_08    H122  C12  N11  C6     60.88  30.0  3
 ATA  Var_09    HB1   CB   SG   C2    169.05  30.0  2
 ATA  Var_10    HB2   CB   SG   C2     53.61  30.0  2
 ATA  Var_11    H8    C8   N7   C4     34.58  30.0  3
 ATA  Var_12    C'    CG'  CB'  CA'   169.34  30.0  3
 ATA  Var_13    O'    C'   CG'  CB'    16.70  30.0  3
 ATA  Var_14    N     C'   CG'  CB'  -163.34  30.0  3
 ATA  Var_15    CD    CAD  ND   C     -63.82  30.0  3
 ATA  Var_16    OD    CD   CAD  ND    155.53  30.0  3
 ATA  Var_17    OT'   CD   CAD  ND    -27.11  30.0  3
 ATA  Var_18    HG'1  CG'  CB'  CA'   -70.58  30.0  3
 ATA  Var_19    HG'2  CG'  CB'  CA'    46.50  30.0  3
 ATA  Var_20    HB'1  CB'  CG'  C'     50.30  30.0  1
 ATA  Var_21    HB'2  CB'  CG'  C'    -67.08  30.0  1
 ATA  Var_22    HG'1  CG'  C'   O'   -105.91  30.0  1
 ATA  Var_23    HG'2  CG'  C'   O'    140.27  30.0  1
 ATA  Var_24    HG'1  CG'  C'   N      74.05  30.0  1
 ATA  Var_25    HG'2  CG'  C'   N     -39.77  30.0  1
 ATA  Var_26    HA'1  CAD  ND   C      59.06  30.0  3
 ATA  Var_27    HA'2  CAD  ND   C     176.22  30.0  3
 ATA  Var_28    H91   C9   C8   N7   -178.75  30.0  3
 ATA  Var_29    H92   C9   C8   N7    -58.84  30.0  3
 ATA  Var_30    H93   C9   C8   N7     61.96  30.0  3
 ATA  Var_31    H101  C10  C8   N7    178.28  30.0  3
 ATA  Var_32    H102  C10  C8   N7    -61.96  30.0  3
 ATA  Var_33    H103  C10  C8   N7     58.43  30.0  3
 ATA  Var_34    H131  C13  C12  N11  -179.55  30.0  3
 ATA  Var_35    H132  C13  C12  N11   -60.10  30.0  3
 ATA  Var_36    H133  C13  C12  N11    60.91  30.0  3
 ATA  Var_37    H11   N11  C12  C13     4.93  30.0  1
 ATA  Var_38    H7    N7   C8   C9    -40.90  30.0  2
 ATA  Var_39    H101  C10  C8   C9    -59.57  30.0  3
 ATA  Var_40    H102  C10  C8   C9     60.19  30.0  3
 ATA  Var_41    H103  C10  C8   C9   -179.41  30.0  3
 ATA  Var_42    H7    N7   C8   C10    82.86  30.0  2
 ATA  Var_43    H91   C9   C8   C10    57.90  30.0  3
 ATA  Var_44    H92   C9   C8   C10   177.80  30.0  3
 ATA  Var_45    H93   C9   C8   C10   -61.40  30.0  3
 ATA  Var_46    HN'   ND   CAD  CD    109.46  30.0  2
 ATA  Var_47    HA'1  CAD  CD   OD     30.64  30.0  1
 ATA  Var_48    HA'2  CAD  CD   OD    -84.15  30.0  1
 ATA  Var_49    HA'1  CAD  CD   OT'  -152.00  30.0  1
 ATA  Var_50    HA'2  CAD  CD   OT'    93.21  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
 ATA  chir_01  CA'  N'  CB'  CC'  negativ
 ATA  chir_02  CA   N   C    CB   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
 ATA  plan-1  N5    0.020
 ATA  plan-1  C6    0.020
 ATA  plan-1  N1    0.020
 ATA  plan-1  C2    0.020
 ATA  plan-1  N3    0.020
 ATA  plan-1  C4    0.020
 ATA  plan-1  SG    0.020
 ATA  plan-1  N7    0.020
 ATA  plan-1  N11   0.020
 ATA  plan-2  CA'   0.020
 ATA  plan-2  CC'   0.020
 ATA  plan-2  O1'   0.020
 ATA  plan-2  O2'   0.020
 ATA  plan-2  HO'2  0.020
 ATA  plan-3  CAD   0.020
 ATA  plan-3  CD    0.020
 ATA  plan-3  OD    0.020
 ATA  plan-3  OT'   0.020
 ATA  plan-3  HO'   0.020
 ATA  plan-4  CG'   0.020
 ATA  plan-4  C'    0.020
 ATA  plan-4  O'    0.020
 ATA  plan-4  N     0.020
 ATA  plan-4  CA    0.020
 ATA  plan-4  HN    0.020
 ATA  plan-5  CA    0.020
 ATA  plan-5  C     0.020
 ATA  plan-5  O     0.020
 ATA  plan-5  ND    0.020
 ATA  plan-5  CAD   0.020
 ATA  plan-5  HN'   0.020
 ATA  plan-6  C4    0.020
 ATA  plan-6  N7    0.020
 ATA  plan-6  C8    0.020
 ATA  plan-6  H7    0.020
 ATA  plan-7  C6    0.020
 ATA  plan-7  C12   0.020
 ATA  plan-7  H11   0.020
 ATA  plan-7  N11   0.020

