# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:26:44 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: 2-{[(4S)-4-carboxy-4-{[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]amino}butyl]carbamoyl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCCNC(=O)c4ccccc4C(O)=O)C(O)=O)cnc2n1
#
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
 COP  COP  '2-{[(4S)-4-carboxy-4-{[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]amino}butyl]carbamoyl}benzoic acid'  ligand  69  42  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_COP
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
 COP  C3    C  CR6   0   0.550  10.8237  30.0389  12.6406
 COP  C1    C  CR6   0   0.483  12.1785  28.4356  13.5360
 COP  C10   C  CR66  0   0.009  13.3157  29.2627  13.2102
 COP  C8    C  CR6   0   0.156  15.5405  29.6701  13.1880
 COP  C7    C  CR16  0  -0.079  15.2664  30.9022  12.5560
 COP  C5    C  CR66  0   0.387  13.0337  30.4889  12.5845
 COP  C11   C  CH2   0  -0.382  16.9508  29.2270  13.4971
 COP  C13   C  CR6   0   0.397  17.7055  31.0652  14.9586
 COP  C18   C  CR16  0  -0.339  18.5503  32.1735  15.1515
 COP  C17   C  CR16  0  -0.260  18.4416  32.9572  16.2773
 COP  C16   C  CR6   0  -0.077  17.4788  32.6964  17.2570
 COP  C15   C  CR16  0  -0.283  16.6514  31.5904  17.0711
 COP  C14   C  CR16  0  -0.327  16.7545  30.7844  15.9520
 COP  C19   C  C     0   0.546  17.4119  33.5901  18.4393
 COP  C21   C  CH1   0  -0.221  16.0257  34.3716  20.3088
 COP  C24   C  C     0   0.565  16.1378  33.5455  21.5841
 COP  C27   C  CH2   0  -0.446  14.6969  35.1256  20.2527
 COP  C28   C  CH2   0  -0.429  14.6184  36.0621  19.0547
 COP  C29   C  CH2   0  -0.284  13.3621  36.9253  19.1061
 COP  N4    N  N     0  -0.510  11.7867  30.8826  12.2972
 COP  N3    N  NH2   0  -0.815   9.5624  30.3918  12.3596
 COP  N2    N  N     0  -0.502  10.9623  28.8376  13.2465
 COP  N1    N  NH2   0  -0.804  12.3753  27.2669  14.1340
 COP  N9    N  N     0  -0.395  14.5523  28.8684  13.5070
 COP  N6    N  N     0  -0.390  14.0572  31.3064  12.2607
 COP  N12   N  NH1   0  -0.695  17.8391  30.2986  13.8436
 COP  N20   N  NH1   0  -0.656  16.2456  33.5967  19.1199
 COP  O19   O  O     0  -0.494  18.3601  34.2963  18.7609
 COP  O24   O  O     0  -0.443  15.7219  33.9212  22.6515
 COP  O25   O  OH1   0  -0.577  16.7739  32.4002  21.4073
 COP  N30   N  NH1   0  -0.618  13.1987  37.7506  17.9294
 COP  C31   C  C     0   0.495  13.8211  38.9231  17.7604
 COP  O32   O  O     0  -0.483  14.5413  39.4469  18.5960
 COP  C33   C  CR6   0  -0.032  13.6325  39.5426  16.4049
 COP  C38   C  CR6   0  -0.066  13.1207  40.8337  16.2451
 COP  C37   C  CR16  0  -0.255  13.1004  41.4154  14.9813
 COP  C36   C  CR16  0  -0.244  13.5751  40.7187  13.8792
 COP  C35   C  CR16  0  -0.234  14.0788  39.4377  14.0363
 COP  C34   C  CR16  0  -0.260  14.1096  38.8551  15.2968
 COP  C39   C  C     0   0.495  12.5013  41.5306  17.4024
 COP  O40   O  O     0  -0.429  11.9605  40.9565  18.3142
 COP  O41   O  OH1   0  -0.588  12.5830  42.8494  17.3073
 COP  H7    H  HCR6  0   0.272  16.0828  31.5668  12.2935
 COP  H111  H  HCH2  0   0.263  16.9083  28.4711  14.2866
 COP  H112  H  HCH2  0   0.296  17.3730  28.7284  12.6229
 COP  H18   H  HCR6  0   0.262  19.2944  32.4112  14.4005
 COP  H17   H  HCR6  0   0.255  19.1097  33.8003  16.3935
 COP  H15   H  HCR6  0   0.252  15.9140  31.3149  17.8158
 COP  H14   H  HCR6  0   0.270  16.0910  29.9350  15.8639
 COP  H21   H  HCH1  0   0.304  16.8318  35.1103  20.3723
 COP  H271  H  HCH2  0   0.244  13.8654  34.4142  20.2245
 COP  H272  H  HCH2  0   0.252  14.5887  35.6973  21.1759
 COP  H281  H  HCH2  0   0.233  15.5013  36.7068  19.0316
 COP  H282  H  HCH2  0   0.232  14.6186  35.4892  18.1247
 COP  H291  H  HCH2  0   0.253  12.4763  36.2935  19.1822
 COP  H292  H  HCH2  0   0.244  13.3763  37.5613  19.9925
 COP  HN31  H  HNH2  0   0.400   8.7959  29.8056  12.6360
 COP  HN32  H  HNH2  0   0.399   9.3654  31.2866  11.9493
 COP  HN11  H  HNH2  0   0.408  11.5980  26.6701  14.3599
 COP  HN12  H  HNH2  0   0.414  13.3077  26.9474  14.3336
 COP  HN2   H  HNH1  0   0.399  18.4984  30.5994  13.1469
 COP  HN0   H  HNH1  0   0.408  15.4730  33.0437  18.7851
 COP  HO5   H  HOH1  0   0.483  16.8558  31.9382  22.2556
 COP  HN3   H  HNH1  0   0.409  12.6227  37.3976  17.1828
 COP  H37   H  HCR6  0   0.275  12.6928  42.4074  14.8423
 COP  H36   H  HCR6  0   0.272  13.5440  41.1772  12.9001
 COP  H35   H  HCR6  0   0.273  14.4516  38.8898  13.1812
 COP  H34   H  HCR6  0   0.272  14.5255  37.8625  15.4169
 COP  HO1   H  HOH1  0   0.490  12.1270  43.2647  18.0548

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
 COP  C3   N4    aromatic  1.326  0.020  1.326
 COP  C3   N3    single    1.339  0.020  1.339
 COP  C3   N2    aromatic  1.353  0.020  1.353
 COP  C1   C10   aromatic  1.443  0.020  1.443
 COP  C1   N2    aromatic  1.313  0.020  1.313
 COP  C1   N1    single    1.328  0.020  1.328
 COP  C10  C5    aromatic  1.405  0.020  1.405
 COP  C10  N9    aromatic  1.331  0.020  1.331
 COP  C8   C7    aromatic  1.412  0.020  1.412
 COP  C8   C11   single    1.510  0.020  1.510
 COP  C8   N9    aromatic  1.312  0.020  1.312
 COP  C7   N6    aromatic  1.309  0.020  1.309
 COP  C7   H7    single    0.930  0.020  1.080
 COP  C5   N4    aromatic  1.339  0.020  1.339
 COP  C5   N6    aromatic  1.349  0.020  1.349
 COP  C11  N12   single    1.434  0.020  1.434
 COP  C11  H111  single    0.970  0.020  1.090
 COP  C11  H112  single    0.970  0.020  1.090
 COP  C13  C18   aromatic  1.407  0.020  1.407
 COP  C13  C14   aromatic  1.404  0.020  1.404
 COP  C13  N12   single    1.360  0.020  1.360
 COP  C18  C17   aromatic  1.376  0.020  1.376
 COP  C18  H18   single    0.930  0.020  1.080
 COP  C17  C16   aromatic  1.398  0.020  1.398
 COP  C17  H17   single    0.930  0.020  1.080
 COP  C16  C15   aromatic  1.394  0.020  1.394
 COP  C16  C19   single    1.484  0.020  1.484
 COP  C15  C14   aromatic  1.383  0.020  1.383
 COP  C15  H15   single    0.930  0.020  1.080
 COP  C14  H14   single    0.930  0.020  1.080
 COP  C19  N20   single    1.350  0.020  1.350
 COP  C19  O19   double    1.225  0.020  1.225
 COP  C21  C24   single    1.524  0.020  1.524
 COP  C21  C27   single    1.529  0.020  1.529
 COP  C21  N20   single    1.436  0.020  1.436
 COP  C21  H21   single    0.970  0.020  1.090
 COP  C24  O24   double    1.206  0.020  1.206
 COP  C24  O25   single    1.322  0.020  1.322
 COP  C27  C28   single    1.523  0.020  1.523
 COP  C27  H271  single    0.970  0.020  1.090
 COP  C27  H272  single    0.970  0.020  1.090
 COP  C28  C29   single    1.525  0.020  1.525
 COP  C28  H281  single    0.970  0.020  1.090
 COP  C28  H282  single    0.970  0.020  1.090
 COP  C29  N30   single    1.447  0.020  1.447
 COP  C29  H291  single    0.970  0.020  1.090
 COP  C29  H292  single    0.970  0.020  1.090
 COP  N3   HN31  single    0.860  0.020  1.020
 COP  N3   HN32  single    0.860  0.020  1.020
 COP  N1   HN11  single    0.860  0.020  1.020
 COP  N1   HN12  single    0.860  0.020  1.020
 COP  N12  HN2   single    0.860  0.020  1.020
 COP  N20  HN0   single    0.860  0.020  1.020
 COP  O25  HO5   single    0.850  0.020  0.980
 COP  N30  C31   single    1.338  0.020  1.338
 COP  N30  HN3   single    0.860  0.020  1.020
 COP  C31  O32   double    1.221  0.020  1.221
 COP  C31  C33   single    1.502  0.020  1.502
 COP  C33  C38   aromatic  1.398  0.020  1.398
 COP  C33  C34   aromatic  1.389  0.020  1.389
 COP  C38  C37   aromatic  1.391  0.020  1.391
 COP  C38  C39   single    1.486  0.020  1.486
 COP  C37  C36   aromatic  1.388  0.020  1.388
 COP  C37  H37   single    0.930  0.020  1.080
 COP  C36  C35   aromatic  1.385  0.020  1.385
 COP  C36  H36   single    0.930  0.020  1.080
 COP  C35  C34   aromatic  1.389  0.020  1.389
 COP  C35  H35   single    0.930  0.020  1.080
 COP  C34  H34   single    0.930  0.020  1.080
 COP  C39  O40   double    1.206  0.020  1.206
 COP  C39  O41   single    1.325  0.020  1.325
 COP  O41  HO1   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
 COP  N2    C3   N3    115.11  3.000
 COP  N2    C3   N4    127.36  3.000
 COP  N3    C3   N4    117.52  3.000
 COP  N1    C1   N2    120.41  3.000
 COP  N1    C1   C10   119.29  3.000
 COP  N2    C1   C10   120.30  3.000
 COP  N9    C10  C5    122.96  3.000
 COP  N9    C10  C1    120.78  3.000
 COP  C5    C10  C1    116.26  3.000
 COP  N9    C8   C11   118.32  3.000
 COP  N9    C8   C7    119.73  3.000
 COP  C11   C8   C7    121.95  3.000
 COP  H7    C7   N6    116.83  3.000
 COP  H7    C7   C8    119.79  3.000
 COP  N6    C7   C8    123.38  3.000
 COP  N6    C5   N4    118.48  3.000
 COP  N6    C5   C10   118.90  3.000
 COP  N4    C5   C10   122.62  3.000
 COP  H112  C11  H111  106.11  3.000
 COP  H112  C11  N12   107.17  3.000
 COP  H111  C11  N12   111.47  3.000
 COP  H112  C11  C8    109.35  3.000
 COP  H111  C11  C8    108.31  3.000
 COP  N12   C11  C8    114.11  3.000
 COP  N12   C13  C14   122.28  3.000
 COP  N12   C13  C18   119.85  3.000
 COP  C14   C13  C18   117.87  3.000
 COP  H18   C18  C17   119.76  3.000
 COP  H18   C18  C13   119.35  3.000
 COP  C17   C18  C13   120.89  3.000
 COP  H17   C17  C16   119.69  3.000
 COP  H17   C17  C18   118.88  3.000
 COP  C16   C17  C18   121.43  3.000
 COP  C19   C16  C15   123.89  3.000
 COP  C19   C16  C17   118.50  3.000
 COP  C15   C16  C17   117.61  3.000
 COP  H15   C15  C14   117.31  3.000
 COP  H15   C15  C16   120.93  3.000
 COP  C14   C15  C16   121.75  3.000
 COP  H14   C14  C15   118.55  3.000
 COP  H14   C14  C13   121.01  3.000
 COP  C15   C14  C13   120.44  3.000
 COP  O19   C19  N20   122.23  3.000
 COP  O19   C19  C16   121.43  3.000
 COP  N20   C19  C16   116.33  3.000
 COP  H21   C21  N20   107.41  3.000
 COP  H21   C21  C27   108.01  3.000
 COP  N20   C21  C27   111.64  3.000
 COP  H21   C21  C24   105.24  3.000
 COP  N20   C21  C24   112.90  3.000
 COP  C27   C21  C24   111.23  3.000
 COP  O25   C24  O24   123.67  3.000
 COP  O25   C24  C21   113.15  3.000
 COP  O24   C24  C21   123.15  3.000
 COP  H272  C27  H271  106.68  3.000
 COP  H272  C27  C28   109.77  3.000
 COP  H271  C27  C28   109.90  3.000
 COP  H272  C27  C21   108.27  3.000
 COP  H271  C27  C21   109.92  3.000
 COP  C28   C27  C21   112.15  3.000
 COP  H282  C28  H281  106.93  3.000
 COP  H282  C28  C29   109.00  3.000
 COP  H281  C28  C29   109.40  3.000
 COP  H282  C28  C27   110.32  3.000
 COP  H281  C28  C27   109.74  3.000
 COP  C29   C28  C27   111.35  3.000
 COP  H292  C29  H291  106.95  3.000
 COP  H292  C29  N30   109.26  3.000
 COP  H291  C29  N30   107.19  3.000
 COP  H292  C29  C28   110.27  3.000
 COP  H291  C29  C28   110.09  3.000
 COP  N30   C29  C28   112.86  3.000
 COP  C5    N4   C3    115.72  3.000
 COP  HN32  N3   HN31  118.89  3.000
 COP  HN32  N3   C3    120.35  3.000
 COP  HN31  N3   C3    120.50  3.000
 COP  C1    N2   C3    117.75  3.000
 COP  HN12  N1   HN11  118.92  3.000
 COP  HN12  N1   C1    120.44  3.000
 COP  HN11  N1   C1    120.60  3.000
 COP  C8    N9   C10   117.67  3.000
 COP  C5    N6   C7    117.36  3.000
 COP  HN2   N12  C13   117.65  3.000
 COP  HN2   N12  C11   117.53  3.000
 COP  C13   N12  C11   123.96  3.000
 COP  HN0   N20  C21   117.00  3.000
 COP  HN0   N20  C19   119.48  3.000
 COP  C21   N20  C19   123.51  3.000
 COP  HO5   O25  C24   109.66  3.000
 COP  HN3   N30  C31   118.66  3.000
 COP  HN3   N30  C29   117.89  3.000
 COP  C31   N30  C29   123.37  3.000
 COP  C33   C31  O32   120.97  3.000
 COP  C33   C31  N30   114.64  3.000
 COP  O32   C31  N30   124.31  3.000
 COP  C34   C33  C38   119.46  3.000
 COP  C34   C33  C31   118.21  3.000
 COP  C38   C33  C31   122.00  3.000
 COP  C39   C38  C37   120.35  3.000
 COP  C39   C38  C33   119.78  3.000
 COP  C37   C38  C33   119.68  3.000
 COP  H37   C37  C36   119.17  3.000
 COP  H37   C37  C38   120.38  3.000
 COP  C36   C37  C38   120.44  3.000
 COP  H36   C36  C35   120.34  3.000
 COP  H36   C36  C37   119.76  3.000
 COP  C35   C36  C37   119.90  3.000
 COP  H35   C35  C34   119.81  3.000
 COP  H35   C35  C36   120.26  3.000
 COP  C34   C35  C36   119.93  3.000
 COP  H34   C34  C35   119.59  3.000
 COP  H34   C34  C33   119.81  3.000
 COP  C35   C34  C33   120.59  3.000
 COP  O41   C39  O40   123.78  3.000
 COP  O41   C39  C38   112.66  3.000
 COP  O40   C39  C38   123.55  3.000
 COP  HO1   O41  C39   110.01  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
 COP  CONST_01  C10   C5   N4   C3      0.00   0.0  0
 COP  CONST_02  N6    C5   N4   C3    180.00   0.0  0
 COP  CONST_03  C10   C1   N2   C3      0.00   0.0  0
 COP  CONST_04  N4    C5   C10  C1      0.00   0.0  0
 COP  CONST_05  N6    C5   C10  C1    180.00   0.0  0
 COP  CONST_06  C8    N9   C10  C1    180.00   0.0  0
 COP  CONST_07  N4    C3   N2   C1      0.00   0.0  0
 COP  CONST_08  C7    N6   C5   C10     0.00   0.0  0
 COP  CONST_09  C7    C8   N9   C10     0.00   0.0  0
 COP  CONST_10  C5    N6   C7   C8      0.00   0.0  0
 COP  CONST_11  C5    C10  N9   C8      0.00   0.0  0
 COP  CONST_12  N4    C5   N6   C7    180.00   0.0  0
 COP  CONST_13  N2    C1   C10  C5      0.00   0.0  0
 COP  CONST_14  N2    C3   N4   C5      0.00   0.0  0
 COP  CONST_15  C16   C17  C18  C13     0.00   0.0  0
 COP  CONST_16  C16   C15  C14  C13     0.00   0.0  0
 COP  CONST_17  C15   C14  C13  C18     0.00   0.0  0
 COP  CONST_18  C15   C16  C17  C18     0.00   0.0  0
 COP  CONST_19  C14   C13  C18  C17     0.00   0.0  0
 COP  CONST_20  C14   C15  C16  C17     0.00   0.0  0
 COP  CONST_21  N9    C10  C5   N4    180.00   0.0  0
 COP  CONST_22  N9    C10  C1   N2    180.00   0.0  0
 COP  CONST_23  N6    C5   C10  N9      0.00   0.0  0
 COP  CONST_24  N6    C7   C8   N9      0.00   0.0  0
 COP  CONST_25  C36   C37  C38  C33     0.00   0.0  0
 COP  CONST_26  C36   C35  C34  C33     0.00   0.0  0
 COP  CONST_27  C35   C34  C33  C38     0.00   0.0  0
 COP  CONST_28  C35   C36  C37  C38     0.00   0.0  0
 COP  CONST_29  C34   C33  C38  C37     0.00   0.0  0
 COP  CONST_30  C34   C35  C36  C37     0.00   0.0  0
 COP  CONST_31  N1    C1   N2   C3    180.00   0.0  0
 COP  CONST_32  N3    C3   N2   C1    180.00   0.0  0
 COP  CONST_33  C11   C8   N9   C10   180.00   0.0  0
 COP  CONST_34  N1    C1   C10  C5    180.00   0.0  0
 COP  CONST_35  N3    C3   N4   C5    180.00   0.0  0
 COP  CONST_36  N6    C7   C8   C11   180.00   0.0  0
 COP  CONST_37  C19   C16  C17  C18   180.00   0.0  0
 COP  CONST_38  N12   C13  C18  C17   180.00   0.0  0
 COP  CONST_39  N12   C13  C14  C15   180.00   0.0  0
 COP  CONST_40  C19   C16  C15  C14   180.00   0.0  0
 COP  CONST_41  N9    C10  C1   N1      0.00   0.0  0
 COP  CONST_42  C37   C38  C33  C31   180.00   0.0  0
 COP  CONST_43  C35   C34  C33  C31   180.00   0.0  0
 COP  CONST_44  C39   C38  C37  C36   180.00   0.0  0
 COP  CONST_45  C39   C38  C33  C34   180.00   0.0  0
 COP  CONST_46  H7    C7   N6   C5    180.00   0.0  0
 COP  CONST_47  H17   C17  C18  C13   180.00   0.0  0
 COP  CONST_48  H15   C15  C14  C13   180.00   0.0  0
 COP  CONST_49  H14   C14  C13  C18   180.00   0.0  0
 COP  CONST_50  H18   C18  C17  C16   180.00   0.0  0
 COP  CONST_51  H37   C37  C38  C33   180.00   0.0  0
 COP  CONST_52  H35   C35  C34  C33   180.00   0.0  0
 COP  CONST_53  H34   C34  C33  C38   180.00   0.0  0
 COP  CONST_54  H36   C36  C37  C38   180.00   0.0  0
 COP  CONST_55  C18   C13  N12  C11   180.00   0.0  0
 COP  CONST_56  C14   C13  N12  C11     0.00   0.0  0
 COP  CONST_57  HN11  N1   C1   C10   180.00   0.0  0
 COP  CONST_58  HN12  N1   C1   C10     0.00   0.0  0
 COP  CONST_59  HN2   N12  C13  C18     0.00   0.0  0
 COP  CONST_60  HN31  N3   C3   N4    180.00   0.0  0
 COP  CONST_61  HN32  N3   C3   N4      0.00   0.0  0
 COP  CONST_62  C21   N20  C19  C16   180.00   0.0  0
 COP  CONST_63  C33   C31  N30  C29   180.00   0.0  0
 COP  CONST_64  HN0   N20  C19  C16     0.00   0.0  0
 COP  CONST_65  HN3   N30  C31  C33     0.00   0.0  0
 COP  CONST_66  HO1   O41  C39  C38   180.00   0.0  0
 COP  CONST_67  O19   C19  N20  C21     0.00   0.0  0
 COP  CONST_68  O32   C31  N30  C29     0.00   0.0  0
 COP  CONST_69  HO5   O25  C24  C21   180.00   0.0  0
 COP  Var_01    C13   N12  C11  C8     65.21  30.0  3
 COP  Var_02    N12   C11  C8   C7     34.30  30.0  2
 COP  Var_03    N20   C19  C16  C17   159.01  30.0  2
 COP  Var_04    C38   C33  C31  N30   124.12  30.0  2
 COP  Var_05    O40   C39  C38  C33   -28.38  30.0  2
 COP  Var_06    C29   C28  C27  C21  -173.21  30.0  3
 COP  Var_07    N30   C29  C28  C27  -175.30  30.0  3
 COP  Var_08    C31   N30  C29  C28   -82.14  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
 COP  chir_01  C21  C24  C27  N20  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
 COP  plan-1   C13   0.020
 COP  plan-1   C18   0.020
 COP  plan-1   C17   0.020
 COP  plan-1   C16   0.020
 COP  plan-1   C15   0.020
 COP  plan-1   C14   0.020
 COP  plan-1   C19   0.020
 COP  plan-1   N12   0.020
 COP  plan-1   H18   0.020
 COP  plan-1   H17   0.020
 COP  plan-1   H15   0.020
 COP  plan-1   H14   0.020
 COP  plan-2   C11   0.020
 COP  plan-2   C13   0.020
 COP  plan-2   N12   0.020
 COP  plan-2   HN2   0.020
 COP  plan-3   C21   0.020
 COP  plan-3   C24   0.020
 COP  plan-3   O24   0.020
 COP  plan-3   O25   0.020
 COP  plan-3   HO5   0.020
 COP  plan-4   C38   0.020
 COP  plan-4   C39   0.020
 COP  plan-4   O40   0.020
 COP  plan-4   O41   0.020
 COP  plan-4   HO1   0.020
 COP  plan-5   C31   0.020
 COP  plan-5   C33   0.020
 COP  plan-5   C38   0.020
 COP  plan-5   C37   0.020
 COP  plan-5   C36   0.020
 COP  plan-5   C35   0.020
 COP  plan-5   C34   0.020
 COP  plan-5   C39   0.020
 COP  plan-5   H37   0.020
 COP  plan-5   H36   0.020
 COP  plan-5   H35   0.020
 COP  plan-5   H34   0.020
 COP  plan-6   C3    0.020
 COP  plan-6   C1    0.020
 COP  plan-6   C10   0.020
 COP  plan-6   C8    0.020
 COP  plan-6   C7    0.020
 COP  plan-6   C5    0.020
 COP  plan-6   C11   0.020
 COP  plan-6   N4    0.020
 COP  plan-6   N3    0.020
 COP  plan-6   N2    0.020
 COP  plan-6   N1    0.020
 COP  plan-6   N9    0.020
 COP  plan-6   N6    0.020
 COP  plan-6   H7    0.020
 COP  plan-7   C16   0.020
 COP  plan-7   C19   0.020
 COP  plan-7   C21   0.020
 COP  plan-7   N20   0.020
 COP  plan-7   O19   0.020
 COP  plan-7   HN0   0.020
 COP  plan-8   C29   0.020
 COP  plan-8   N30   0.020
 COP  plan-8   C31   0.020
 COP  plan-8   O32   0.020
 COP  plan-8   C33   0.020
 COP  plan-8   HN3   0.020
 COP  plan-9   C3    0.020
 COP  plan-9   N3    0.020
 COP  plan-9   HN31  0.020
 COP  plan-9   HN32  0.020
 COP  plan-10  C1    0.020
 COP  plan-10  N1    0.020
 COP  plan-10  HN11  0.020
 COP  plan-10  HN12  0.020

