# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 30 00:10:51 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: (3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N1C(=O)N(C)C=C(NC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)C1=O)C(=O)N[C@H](CO)CC(O)=O
#
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
 CVE  CVE  '(3~{S})-3-[[(2~{R})-2-[3-methyl-2,6-bis(oxidanylidene)-5-[[4-(quinoxalin-2-ylamino)phenyl]carbonylamino]pyrimidin-1-yl]propanoyl]amino]-4-oxidanyl-butanoic acid'  ligand  68  41  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CVE
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
 CVE  C4   C  CR6   0   0.573  -0.3208  31.4758   7.5609
 CVE  C6   C  CR6   0   0.782  -1.8169  29.9202   8.7203
 CVE  N1   N  NR6   0  -0.538  -2.3467  30.9927   9.3795
 CVE  C9   C  CH1   0  -0.229  -0.2160  29.1049   7.0677
 CVE  C10  C  CH3   0  -0.702   1.1647  28.7366   7.5906
 CVE  C11  C  C     0   0.581  -0.3599  29.4048   5.5741
 CVE  O7   O  O     0  -0.487  -2.2034  28.7860   8.9224
 CVE  C14  C  CH3   0  -0.513  -3.4116  30.7261  10.3383
 CVE  O8   O  O     0  -0.463   0.5683  31.6547   6.7442
 CVE  C2   C  CR16  0   0.016  -1.9110  32.2741   9.1856
 CVE  C3   C  CR6   0   0.146  -0.9227  32.5590   8.3150
 CVE  N5   N  NR6   0  -0.597  -0.8105  30.2128   7.8148
 CVE  N12  N  NH1   0  -0.655   0.6632  29.0339   4.7916
 CVE  O13  O  O     0  -0.488  -1.4012  29.8725   5.1446
 CVE  N15  N  NH1   0  -0.753  -0.3764  33.8067   8.0311
 CVE  C16  C  C     0   0.534  -0.6575  34.9856   8.6330
 CVE  C17  C  CR6   0  -0.058   0.1561  36.1442   8.1836
 CVE  O18  O  O     0  -0.472  -1.5293  35.0990   9.4826
 CVE  C19  C  CR16  0  -0.253  -0.3481  37.4304   8.3826
 CVE  C20  C  CR16  0  -0.348   0.3688  38.5389   7.9902
 CVE  C21  C  CR6   0   0.369   1.6334  38.4083   7.3978
 CVE  C22  C  CR16  0  -0.302   2.1548  37.1238   7.2156
 CVE  C23  C  CR16  0  -0.281   1.4158  36.0193   7.6048
 CVE  N24  N  NH1   0  -0.790   2.2752  39.5794   7.0377
 CVE  C25  C  CR6   0   0.486   3.5082  39.7868   6.4926
 CVE  C26  C  CR16  0  -0.171   3.8763  41.1546   6.2374
 CVE  N27  N  N     0  -0.373   5.0184  41.4741   5.7310
 CVE  N28  N  N     0  -0.472   4.3197  38.8075   6.2163
 CVE  C29  C  CR66  0   0.275   5.5256  39.1247   5.6827
 CVE  C30  C  CR66  0   0.194   5.8872  40.4664   5.4358
 CVE  C31  C  CR16  0  -0.298   7.1448  40.7666   4.8836
 CVE  C32  C  CR16  0  -0.266   8.0201  39.7533   4.5838
 CVE  C33  C  CR16  0  -0.248   7.6618  38.4142   4.8281
 CVE  C34  C  CR16  0  -0.320   6.4391  38.1007   5.3671
 CVE  C35  C  CH1   0  -0.117   0.6646  29.2476   3.3608
 CVE  C36  C  CH2   0  -0.147   1.6060  28.2269   2.7363
 CVE  O37  O  OH1   0  -0.594  -0.2812  30.8291   1.1155
 CVE  C39  C  CH2   0  -0.555   1.0804  30.6877   3.0295
 CVE  O40  O  O     0  -0.456   1.7886  31.6358   0.9348
 CVE  O41  O  OH1   0  -0.659   1.5996  28.4202   1.3452
 CVE  H1   H  HCH1  0   0.320  -0.8679  28.2470   7.2350
 CVE  H2   H  HCH3  0   0.268   1.1081  28.5435   8.6610
 CVE  H3   H  HCH3  0   0.253   1.5106  27.8143   7.1243
 CVE  H4   H  HCH3  0   0.254   1.9062  29.5151   7.4227
 CVE  H5   H  HCH3  0   0.262  -3.7629  31.6737  10.7332
 CVE  H6   H  HCH3  0   0.265  -4.2441  30.2187   9.8574
 CVE  H7   H  HCH3  0   0.264  -3.0482  30.1158  11.1626
 CVE  H8   H  HCR6  0   0.332  -2.4064  33.0282   9.7732
 CVE  H9   H  HNH1  0   0.413   1.5372  28.7751   5.2214
 CVE  H10  H  HNH1  0   0.418   0.2896  33.7905   7.2726
 CVE  H11  H  HCR6  0   0.264  -1.3175  37.5681   8.8425
 CVE  H12  H  HCR6  0   0.277  -0.0509  39.5254   8.1476
 CVE  H13  H  HCR6  0   0.299   3.1290  36.9823   6.7798
 CVE  H14  H  HCR6  0   0.255   1.8754  35.0485   7.4645
 CVE  H15  H  HNH1  0   0.423   1.7470  40.4203   7.2172
 CVE  H16  H  HCR6  0   0.288   3.1795  41.9539   6.4736
 CVE  H17  H  HCR6  0   0.267   7.4011  41.8028   4.7037
 CVE  H18  H  HCR6  0   0.264   8.9881  39.9808   4.1579
 CVE  H19  H  HCR6  0   0.266   8.3604  37.6236   4.5869
 CVE  H20  H  HCR6  0   0.265   6.1559  37.0734   5.5567
 CVE  H21  H  HCH1  0   0.267  -0.3480  29.0630   2.9999
 CVE  H22  H  HCH2  0   0.219   1.2721  27.2189   3.0130
 CVE  H23  H  HCH2  0   0.207   2.6112  28.3634   3.1572
 CVE  H24  H  HOH1  0   0.478  -0.3411  31.1095   0.1903
 CVE  H25  H  HCH2  0   0.262   2.1138  30.8558   3.3361
 CVE  H26  H  HCH2  0   0.291   0.4556  31.3719   3.6116
 CVE  H27  H  HOH1  0   0.464   2.3841  28.0085   0.9728
 CVE  C38  C  C     0   0.546   0.9363  31.0822   1.5852

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
 CVE  O40  C38  double    1.207  0.020  1.207
 CVE  O37  C38  single    1.329  0.020  1.329
 CVE  C38  C39  single    1.504  0.020  1.504
 CVE  O41  C36  single    1.404  0.020  1.404
 CVE  C39  C35  single    1.535  0.020  1.535
 CVE  C33  C32  aromatic  1.408  0.020  1.408
 CVE  C33  C34  aromatic  1.372  0.020  1.372
 CVE  C36  C35  single    1.523  0.020  1.523
 CVE  C32  C31  aromatic  1.372  0.020  1.372
 CVE  C35  N12  single    1.447  0.020  1.447
 CVE  C34  C29  aromatic  1.408  0.020  1.408
 CVE  C31  C30  aromatic  1.406  0.020  1.406
 CVE  O13  C11  double    1.220  0.020  1.220
 CVE  N12  C11  single    1.340  0.020  1.340
 CVE  C29  C30  aromatic  1.411  0.020  1.411
 CVE  C29  N28  aromatic  1.356  0.020  1.356
 CVE  C11  C9   single    1.530  0.020  1.530
 CVE  C30  N27  aromatic  1.363  0.020  1.363
 CVE  N28  C25  aromatic  1.301  0.020  1.301
 CVE  O8   C4   double    1.220  0.020  1.220
 CVE  N27  C26  aromatic  1.290  0.020  1.290
 CVE  C9   N5   single    1.463  0.020  1.463
 CVE  C9   C10  single    1.522  0.020  1.522
 CVE  C4   N5   single    1.378  0.020  1.378
 CVE  C4   C3   single    1.451  0.020  1.451
 CVE  N5   C6   single    1.385  0.020  1.385
 CVE  C25  C26  aromatic  1.439  0.020  1.439
 CVE  C25  N24  single    1.364  0.020  1.364
 CVE  C22  C23  aromatic  1.385  0.020  1.385
 CVE  C22  C21  aromatic  1.398  0.020  1.398
 CVE  C23  C17  aromatic  1.392  0.020  1.392
 CVE  C3   N15  single    1.391  0.020  1.391
 CVE  C3   C2   double    1.348  0.020  1.348
 CVE  N15  C16  single    1.353  0.020  1.353
 CVE  O7   C6   double    1.215  0.020  1.215
 CVE  C6   N1   single    1.366  0.020  1.366
 CVE  C2   N1   single    1.367  0.020  1.367
 CVE  N24  C21  single    1.383  0.020  1.383
 CVE  N1   C14  single    1.457  0.020  1.457
 CVE  C21  C20  aromatic  1.403  0.020  1.403
 CVE  C17  C16  single    1.485  0.020  1.485
 CVE  C17  C19  aromatic  1.396  0.020  1.396
 CVE  C16  O18  double    1.223  0.020  1.223
 CVE  C20  C19  aromatic  1.377  0.020  1.377
 CVE  C9   H1   single    0.970  0.020  1.090
 CVE  C10  H2   single    0.970  0.020  1.090
 CVE  C10  H3   single    0.970  0.020  1.090
 CVE  C10  H4   single    0.970  0.020  1.090
 CVE  C14  H5   single    0.970  0.020  1.090
 CVE  C14  H6   single    0.970  0.020  1.090
 CVE  C14  H7   single    0.970  0.020  1.090
 CVE  C2   H8   single    0.930  0.020  1.080
 CVE  N12  H9   single    0.860  0.020  1.020
 CVE  N15  H10  single    0.860  0.020  1.020
 CVE  C19  H11  single    0.930  0.020  1.080
 CVE  C20  H12  single    0.930  0.020  1.080
 CVE  C22  H13  single    0.930  0.020  1.080
 CVE  C23  H14  single    0.930  0.020  1.080
 CVE  N24  H15  single    0.860  0.020  1.020
 CVE  C26  H16  single    0.930  0.020  1.080
 CVE  C31  H17  single    0.930  0.020  1.080
 CVE  C32  H18  single    0.930  0.020  1.080
 CVE  C33  H19  single    0.930  0.020  1.080
 CVE  C34  H20  single    0.930  0.020  1.080
 CVE  C35  H21  single    0.970  0.020  1.090
 CVE  C36  H22  single    0.970  0.020  1.090
 CVE  C36  H23  single    0.970  0.020  1.090
 CVE  O37  H24  single    0.850  0.020  0.980
 CVE  C39  H25  single    0.970  0.020  1.090
 CVE  C39  H26  single    0.970  0.020  1.090
 CVE  O41  H27  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
 CVE  N5   C4   C3   116.17  3.000
 CVE  C3   C4   O8   122.73  3.000
 CVE  N5   C4   O8   121.10  3.000
 CVE  N5   C6   O7   122.48  3.000
 CVE  O7   C6   N1   121.96  3.000
 CVE  N5   C6   N1   115.57  3.000
 CVE  C2   N1   C14  119.84  3.000
 CVE  C14  N1   C6   117.21  3.000
 CVE  C2   N1   C6   122.95  3.000
 CVE  H1   C9   N5   105.94  3.000
 CVE  H1   C9   C11  104.34  3.000
 CVE  N5   C9   C11  108.17  3.000
 CVE  H1   C9   C10  107.42  3.000
 CVE  N5   C9   C10  112.13  3.000
 CVE  C11  C9   C10  117.92  3.000
 CVE  H4   C10  H3   108.85  3.000
 CVE  H4   C10  H2   108.30  3.000
 CVE  H3   C10  H2   106.67  3.000
 CVE  H4   C10  C9   113.09  3.000
 CVE  H3   C10  C9   110.23  3.000
 CVE  H2   C10  C9   109.48  3.000
 CVE  O13  C11  N12  123.52  3.000
 CVE  N12  C11  C9   116.35  3.000
 CVE  O13  C11  C9   119.94  3.000
 CVE  H7   C14  H6   109.21  3.000
 CVE  H7   C14  H5   108.81  3.000
 CVE  H6   C14  H5   108.71  3.000
 CVE  H7   C14  N1   110.91  3.000
 CVE  H6   C14  N1   110.72  3.000
 CVE  H5   C14  N1   108.43  3.000
 CVE  H8   C2   C3   122.81  3.000
 CVE  H8   C2   N1   115.62  3.000
 CVE  C3   C2   N1   121.57  3.000
 CVE  N15  C3   C2   127.55  3.000
 CVE  C2   C3   C4   118.84  3.000
 CVE  N15  C3   C4   113.62  3.000
 CVE  C9   N5   C6   117.99  3.000
 CVE  C6   N5   C4   124.90  3.000
 CVE  C9   N5   C4   117.10  3.000
 CVE  H9   N12  C35  117.31  3.000
 CVE  H9   N12  C11  118.95  3.000
 CVE  C35  N12  C11  122.50  3.000
 CVE  H10  N15  C16  119.03  3.000
 CVE  H10  N15  C3   113.45  3.000
 CVE  C16  N15  C3   127.51  3.000
 CVE  O18  C16  C17  121.90  3.000
 CVE  O18  C16  N15  122.55  3.000
 CVE  C17  C16  N15  115.54  3.000
 CVE  C23  C17  C19  117.96  3.000
 CVE  C19  C17  C16  118.55  3.000
 CVE  C23  C17  C16  123.47  3.000
 CVE  H11  C19  C20  119.02  3.000
 CVE  H11  C19  C17  120.11  3.000
 CVE  C20  C19  C17  120.87  3.000
 CVE  H12  C20  C21  119.69  3.000
 CVE  H12  C20  C19  119.33  3.000
 CVE  C21  C20  C19  120.98  3.000
 CVE  N24  C21  C22  124.81  3.000
 CVE  N24  C21  C20  116.72  3.000
 CVE  C22  C21  C20  118.47  3.000
 CVE  H13  C22  C23  119.46  3.000
 CVE  H13  C22  C21  120.73  3.000
 CVE  C23  C22  C21  119.81  3.000
 CVE  H14  C23  C22  116.87  3.000
 CVE  H14  C23  C17  121.22  3.000
 CVE  C22  C23  C17  121.89  3.000
 CVE  H15  N24  C25  114.68  3.000
 CVE  H15  N24  C21  114.60  3.000
 CVE  C25  N24  C21  130.71  3.000
 CVE  N28  C25  C26  121.20  3.000
 CVE  C26  C25  N24  116.52  3.000
 CVE  N28  C25  N24  122.28  3.000
 CVE  H16  C26  N27  118.11  3.000
 CVE  H16  C26  C25  119.78  3.000
 CVE  N27  C26  C25  122.11  3.000
 CVE  C30  N27  C26  117.81  3.000
 CVE  C29  N28  C25  117.51  3.000
 CVE  C34  C29  C30  119.07  3.000
 CVE  C30  C29  N28  121.26  3.000
 CVE  C34  C29  N28  119.66  3.000
 CVE  C31  C30  C29  120.06  3.000
 CVE  C29  C30  N27  120.11  3.000
 CVE  C31  C30  N27  119.83  3.000
 CVE  H17  C31  C32  121.30  3.000
 CVE  H17  C31  C30  118.78  3.000
 CVE  C32  C31  C30  119.92  3.000
 CVE  H18  C32  C33  119.75  3.000
 CVE  H18  C32  C31  120.10  3.000
 CVE  C33  C32  C31  120.15  3.000
 CVE  H19  C33  C34  119.72  3.000
 CVE  H19  C33  C32  119.47  3.000
 CVE  C34  C33  C32  120.81  3.000
 CVE  H20  C34  C33  121.24  3.000
 CVE  H20  C34  C29  118.76  3.000
 CVE  C33  C34  C29  119.99  3.000
 CVE  H21  C35  C39  109.80  3.000
 CVE  H21  C35  C36  108.96  3.000
 CVE  C39  C35  C36  111.90  3.000
 CVE  H21  C35  N12  107.53  3.000
 CVE  C36  C35  N12  107.89  3.000
 CVE  C39  C35  N12  110.63  3.000
 CVE  H23  C36  H22  107.22  3.000
 CVE  H23  C36  O41  111.51  3.000
 CVE  H22  C36  O41  112.02  3.000
 CVE  H23  C36  C35  108.99  3.000
 CVE  H22  C36  C35  108.92  3.000
 CVE  O41  C36  C35  108.13  3.000
 CVE  H24  O37  C38  109.82  3.000
 CVE  H26  C39  H25  107.16  3.000
 CVE  H26  C39  C38  106.99  3.000
 CVE  H25  C39  C38  108.68  3.000
 CVE  H26  C39  C35  108.49  3.000
 CVE  H25  C39  C35  109.90  3.000
 CVE  C38  C39  C35  115.30  3.000
 CVE  H27  O41  C36  108.74  3.000
 CVE  O40  C38  C39  124.77  3.000
 CVE  C39  C38  O37  112.16  3.000
 CVE  O40  C38  O37  122.95  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
 CVE  CONST_01  C21  C22  C23  C17     0.00   0.0  0
 CVE  CONST_02  C21  C20  C19  C17     0.00   0.0  0
 CVE  CONST_03  C22  C23  C17  C19     0.00   0.0  0
 CVE  CONST_04  C22  C21  C20  C19     0.00   0.0  0
 CVE  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 CVE  CONST_06  C23  C17  C19  C20     0.00   0.0  0
 CVE  CONST_07  C34  C29  N28  C25   180.00   0.0  0
 CVE  CONST_08  C30  C29  N28  C25     0.00   0.0  0
 CVE  CONST_09  C30  N27  C26  C25     0.00   0.0  0
 CVE  CONST_10  C31  C30  N27  C26   180.00   0.0  0
 CVE  CONST_11  C29  C30  N27  C26     0.00   0.0  0
 CVE  CONST_12  C29  N28  C25  C26     0.00   0.0  0
 CVE  CONST_13  C32  C31  C30  N27   180.00   0.0  0
 CVE  CONST_14  C34  C29  C30  N27   180.00   0.0  0
 CVE  CONST_15  N28  C29  C30  N27     0.00   0.0  0
 CVE  CONST_16  N28  C25  C26  N27     0.00   0.0  0
 CVE  CONST_17  C33  C34  C29  N28   180.00   0.0  0
 CVE  CONST_18  C31  C30  C29  N28   180.00   0.0  0
 CVE  CONST_19  C32  C33  C34  C29     0.00   0.0  0
 CVE  CONST_20  C32  C31  C30  C29     0.00   0.0  0
 CVE  CONST_21  C33  C32  C31  C30     0.00   0.0  0
 CVE  CONST_22  C33  C34  C29  C30     0.00   0.0  0
 CVE  CONST_23  C34  C33  C32  C31     0.00   0.0  0
 CVE  CONST_24  C34  C29  C30  C31     0.00   0.0  0
 CVE  CONST_25  N1   C6   N5   C4      0.00   0.0  0
 CVE  CONST_26  C3   C4   N5   C6      0.00   0.0  0
 CVE  CONST_27  N5   C6   N1   C2      0.00   0.0  0
 CVE  CONST_28  C22  C23  C17  C16   180.00   0.0  0
 CVE  CONST_29  C20  C19  C17  C16   180.00   0.0  0
 CVE  CONST_30  N24  C21  C20  C19   180.00   0.0  0
 CVE  CONST_31  N24  C21  C22  C23   180.00   0.0  0
 CVE  CONST_32  C29  N28  C25  N24   180.00   0.0  0
 CVE  CONST_33  N27  C26  C25  N24   180.00   0.0  0
 CVE  CONST_34  O7   C6   N5   C4    180.00   0.0  0
 CVE  CONST_35  O8   C4   N5   C6    180.00   0.0  0
 CVE  CONST_36  C9   N5   C6   N1    180.00   0.0  0
 CVE  CONST_37  C3   C4   N5   C9    180.00   0.0  0
 CVE  CONST_38  C2   N1   C6   O7    180.00   0.0  0
 CVE  CONST_39  N5   C6   N1   C14   180.00   0.0  0
 CVE  CONST_40  H13  C22  C23  C17   180.00   0.0  0
 CVE  CONST_41  H12  C20  C19  C17   180.00   0.0  0
 CVE  CONST_42  H14  C23  C17  C19   180.00   0.0  0
 CVE  CONST_43  H11  C19  C20  C21   180.00   0.0  0
 CVE  CONST_44  H17  C31  C30  N27     0.00   0.0  0
 CVE  CONST_45  H20  C34  C29  N28     0.00   0.0  0
 CVE  CONST_46  H16  C26  C25  N28   180.00   0.0  0
 CVE  CONST_47  H19  C33  C34  C29   180.00   0.0  0
 CVE  CONST_48  H18  C32  C31  C30   180.00   0.0  0
 CVE  CONST_49  C17  C16  N15  C3    180.00   0.0  0
 CVE  CONST_50  O8   C4   N5   C9      0.00   0.0  0
 CVE  CONST_51  O7   C6   N5   C9      0.00   0.0  0
 CVE  CONST_52  C14  N1   C6   O7      0.00   0.0  0
 CVE  CONST_53  O18  C16  N15  C3      0.00   0.0  0
 CVE  CONST_54  H10  N15  C16  C17     0.00   0.0  0
 CVE  CONST_55  C35  N12  C11  C9    180.00   0.0  0
 CVE  CONST_56  C35  N12  C11  O13     0.00   0.0  0
 CVE  CONST_57  H9   N12  C11  C9      0.00   0.0  0
 CVE  CONST_58  H24  O37  C38  C39   180.00   0.0  0
 CVE  Var_01    C25  N24  C21  C20   177.56  30.0  3
 CVE  Var_02    N28  C25  N24  C21    -0.11  30.0  2
 CVE  Var_03    C16  N15  C3   C4   -175.00  30.0  2
 CVE  Var_04    C23  C17  C16  N15   -23.74  30.0  2
 CVE  Var_05    H5   C14  N1   C6   -176.85  30.0  3
 CVE  Var_06    O40  C38  C39  C35  -131.73  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
 CVE  chir_01  C9   C11  N5   C10  positiv
 CVE  chir_02  C35  N12  C36  C39  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
 CVE  plan-1  C4   0.020
 CVE  plan-1  C6   0.020
 CVE  plan-1  N1   0.020
 CVE  plan-1  C9   0.020
 CVE  plan-1  O7   0.020
 CVE  plan-1  C14  0.020
 CVE  plan-1  O8   0.020
 CVE  plan-1  C2   0.020
 CVE  plan-1  C3   0.020
 CVE  plan-1  N5   0.020
 CVE  plan-1  N15  0.020
 CVE  plan-1  H8   0.020
 CVE  plan-2  O37  0.020
 CVE  plan-2  C39  0.020
 CVE  plan-2  O40  0.020
 CVE  plan-2  H24  0.020
 CVE  plan-2  C38  0.020
 CVE  plan-3  C16  0.020
 CVE  plan-3  C17  0.020
 CVE  plan-3  C19  0.020
 CVE  plan-3  C20  0.020
 CVE  plan-3  C21  0.020
 CVE  plan-3  C22  0.020
 CVE  plan-3  C23  0.020
 CVE  plan-3  N24  0.020
 CVE  plan-3  H11  0.020
 CVE  plan-3  H12  0.020
 CVE  plan-3  H13  0.020
 CVE  plan-3  H14  0.020
 CVE  plan-4  N24  0.020
 CVE  plan-4  C25  0.020
 CVE  plan-4  C26  0.020
 CVE  plan-4  N27  0.020
 CVE  plan-4  N28  0.020
 CVE  plan-4  C29  0.020
 CVE  plan-4  C30  0.020
 CVE  plan-4  C31  0.020
 CVE  plan-4  C32  0.020
 CVE  plan-4  C33  0.020
 CVE  plan-4  C34  0.020
 CVE  plan-4  H16  0.020
 CVE  plan-4  H17  0.020
 CVE  plan-4  H18  0.020
 CVE  plan-4  H19  0.020
 CVE  plan-4  H20  0.020
 CVE  plan-5  C9   0.020
 CVE  plan-5  C11  0.020
 CVE  plan-5  N12  0.020
 CVE  plan-5  O13  0.020
 CVE  plan-5  C35  0.020
 CVE  plan-5  H9   0.020
 CVE  plan-6  C3   0.020
 CVE  plan-6  N15  0.020
 CVE  plan-6  C16  0.020
 CVE  plan-6  C17  0.020
 CVE  plan-6  O18  0.020
 CVE  plan-6  H10  0.020

