# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 05:36:33 2022
#   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  67  42  .  2022-08-10  2022-08-10
;
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   0.546  11.7724  28.0436  13.4458
 COP  C1    C  CR6    0   0.482  13.6695  27.3509  14.5079
 COP  C10   C  CR66   0   0.009  14.3759  28.4453  13.8869
 COP  C8    C  CR6    0   0.158  16.2508  29.6623  13.5388
 COP  C7    C  CR16   0  -0.080  15.4991  30.4950  12.6806
 COP  C5    C  CR66   0   0.387  13.6192  29.2744  13.0424
 COP  C11   C  CH2    0  -0.388  17.7187  29.9078  13.7952
 COP  C13   C  CR6    0   0.383  17.5424  32.0840  14.9436
 COP  C18   C  CR16   0  -0.339  17.7463  33.4736  14.9018
 COP  C17   C  CR16   0  -0.271  17.2363  34.2958  15.8829
 COP  C16   C  CR6    0  -0.062  16.4785  33.7809  16.9377
 COP  C15   C  CR16   0  -0.284  16.2960  32.4013  16.9912
 COP  C14   C  CR16   0  -0.324  16.8207  31.5594  16.0254
 COP  C19   C  C      0   0.511  15.9127  34.7215  17.9457
 COP  C21   C  CH1    0  -0.225  14.0515  35.0598  19.5420
 COP  C24   C  C      0   0.418  13.5936  34.1080  20.6768
 COP  C27   C  CH2    0  -0.421  12.8344  35.8141  18.9809
 COP  C28   C  CH2    0  -0.423  13.1243  36.5951  17.7068
 COP  C29   C  CH2    0  -0.274  11.9846  37.5477  17.3691
 COP  N4    N  N      0  -0.505  12.3140  29.0774  12.8184
 COP  N3    N  NH2    0  -0.813  10.4691  27.8038  13.2333
 COP  N2    N  N      0  -0.499  12.3888  27.1724  14.2760
 COP  N1    N  NH2    0  -0.804  14.3269  26.5277  15.3159
 COP  N9    N  N      0  -0.393  15.6707  28.6449  14.1286
 COP  N6    N  N      0  -0.387  14.2272  30.3149  12.4334
 COP  N12   N  NH1    0  -0.690  18.0629  31.2926  13.9605
 COP  N20   N  NH1    0  -0.623  14.7589  34.3375  18.5114
 COP  O19   O  O      0  -0.508  16.4752  35.7838  18.2028
 COP  O24   O  O      0  -0.602  13.0736  34.6733  21.6564
 COP  O25   O  OC    -1  -0.593  13.7553  32.8856  20.5029
 COP  N30   N  NH1    0  -0.613  12.0431  38.1424  16.0452
 COP  C31   C  C      0   0.487  12.9304  39.0368  15.5757
 COP  O32   O  O      0  -0.493  12.8668  39.4873  14.4394
 COP  C33   C  CR6    0  -0.085  13.9184  39.5984  16.5574
 COP  C38   C  CR6    0  -0.104  15.2832  39.2990  16.5140
 COP  C37   C  CR16   0  -0.290  16.1338  39.9636  17.3938
 COP  C36   C  CR16   0  -0.246  15.6562  40.8991  18.2998
 COP  C35   C  CR16   0  -0.257  14.3011  41.1946  18.3319
 COP  C34   C  CR16   0  -0.257  13.4400  40.5469  17.4580
 COP  C39   C  C      0   0.408  15.8519  38.2390  15.5740
 COP  O40   O  O      0  -0.573  15.0255  37.4773  15.0392
 COP  O41   O  OC    -1  -0.587  17.0906  38.2189  15.4415
 COP  H7    H  HCR6   0   0.273  15.9799  31.3355  12.1897
 COP  H111  H  HCH2   0   0.263  18.0174  29.3153  14.6645
 COP  H112  H  HCH2   0   0.291  18.3033  29.5309  12.9541
 COP  H18   H  HCR6   0   0.257  18.3081  33.9036  14.0805
 COP  H17   H  HCR6   0   0.249  17.4156  35.3613  15.8162
 COP  H15   H  HCR6   0   0.248  15.7557  31.9481  17.8145
 COP  H14   H  HCR6   0   0.266  16.6640  30.4940  16.1262
 COP  H21   H  HCH1   0   0.237  14.7440  35.7928  19.9608
 COP  H271  H  HCH2   0   0.213  12.0210  35.1058  18.7855
 COP  H272  H  HCH2   0   0.221  12.4719  36.4841  19.7640
 COP  H281  H  HCH2   0   0.232  14.0510  37.1607  17.8100
 COP  H282  H  HCH2   0   0.215  13.2748  35.9044  16.8750
 COP  H291  H  HCH2   0   0.246  11.0357  37.0105  17.4117
 COP  H292  H  HCH2   0   0.235  11.9212  38.3284  18.1315
 COP  HN31  H  HNH2   0   0.397   9.9923  27.1127  13.7848
 COP  HN32  H  HNH2   0   0.397   9.9152  28.4748  12.7308
 COP  HN11  H  HNH2   0   0.406  13.8520  25.7616  15.7623
 COP  HN12  H  HNH2   0   0.413  15.3060  26.6673  15.4992
 COP  HN2   H  HNH1   0   0.394  18.4630  31.7607  13.1650
 COP  HN0   H  HNH1   0   0.384  14.3564  33.4514  18.2536
 COP  HN3   H  HNH1   0   0.384  11.3725  37.8088  15.3693
 COP  H37   H  HCR6   0   0.245  17.1907  39.7346  17.3663
 COP  H36   H  HCR6   0   0.249  16.3387  41.3957  18.9779
 COP  H35   H  HCR6   0   0.252  13.9141  41.9258  19.0300
 COP  H34   H  HCR6   0   0.256  12.3825  40.7839  17.4796

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  1.325  0.020  1.325
 COP  C3   N3    single    1.342  0.020  1.342
 COP  C3   N2    aromatic  1.352  0.020  1.352
 COP  C1   C10   aromatic  1.443  0.020  1.443
 COP  C1   N2    aromatic  1.314  0.020  1.314
 COP  C1   N1    single    1.328  0.020  1.328
 COP  C10  C5    aromatic  1.405  0.020  1.405
 COP  C10  N9    aromatic  1.332  0.020  1.332
 COP  C8   C7    aromatic  1.412  0.020  1.412
 COP  C8   C11   single    1.510  0.020  1.510
 COP  C8   N9    aromatic  1.311  0.020  1.311
 COP  C7   N6    aromatic  1.308  0.020  1.308
 COP  C7   H7    single    0.930  0.020  1.080
 COP  C5   N4    aromatic  1.339  0.020  1.339
 COP  C5   N6    aromatic  1.350  0.020  1.350
 COP  C11  N12   single    1.437  0.020  1.437
 COP  C11  H111  single    0.970  0.020  1.090
 COP  C11  H112  single    0.970  0.020  1.090
 COP  C13  C18   aromatic  1.405  0.020  1.405
 COP  C13  C14   aromatic  1.402  0.020  1.402
 COP  C13  N12   single    1.365  0.020  1.365
 COP  C18  C17   aromatic  1.378  0.020  1.378
 COP  C18  H18   single    0.930  0.020  1.080
 COP  C17  C16   aromatic  1.397  0.020  1.397
 COP  C17  H17   single    0.930  0.020  1.080
 COP  C16  C15   aromatic  1.393  0.020  1.393
 COP  C16  C19   single    1.490  0.020  1.490
 COP  C15  C14   aromatic  1.385  0.020  1.385
 COP  C15  H15   single    0.930  0.020  1.080
 COP  C14  H14   single    0.930  0.020  1.080
 COP  C19  N20   single    1.341  0.020  1.341
 COP  C19  O19   double    1.229  0.020  1.229
 COP  C21  C24   single    1.550  0.020  1.550
 COP  C21  C27   single    1.538  0.020  1.538
 COP  C21  N20   single    1.444  0.020  1.444
 COP  C21  H21   single    0.970  0.020  1.090
 COP  C24  O24   deloc     1.245  0.020  1.245
 COP  C24  O25   deloc     1.245  0.020  1.245
 COP  C27  C28   single    1.522  0.020  1.522
 COP  C27  H271  single    0.970  0.020  1.090
 COP  C27  H272  single    0.970  0.020  1.090
 COP  C28  C29   single    1.523  0.020  1.523
 COP  C28  H281  single    0.970  0.020  1.090
 COP  C28  H282  single    0.970  0.020  1.090
 COP  C29  N30   single    1.453  0.020  1.453
 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    0.890  0.020  1.040
 COP  N20  HN0   single    0.860  0.020  1.020
 COP  N30  C31   single    1.345  0.020  1.345
 COP  N30  HN3   single    0.860  0.020  1.020
 COP  C31  O32   double    1.224  0.020  1.224
 COP  C31  C33   single    1.502  0.020  1.502
 COP  C33  C38   aromatic  1.398  0.020  1.398
 COP  C33  C34   aromatic  1.393  0.020  1.393
 COP  C38  C37   aromatic  1.393  0.020  1.393
 COP  C38  C39   single    1.527  0.020  1.527
 COP  C37  C36   aromatic  1.387  0.020  1.387
 COP  C37  H37   single    0.930  0.020  1.080
 COP  C36  C35   aromatic  1.387  0.020  1.387
 COP  C36  H36   single    0.930  0.020  1.080
 COP  C35  C34   aromatic  1.387  0.020  1.387
 COP  C35  H35   single    0.930  0.020  1.080
 COP  C34  H34   single    0.930  0.020  1.080
 COP  C39  O40   deloc     1.245  0.020  1.245
 COP  C39  O41   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
 COP  N2    C3   N3    115.14  3.000
 COP  N2    C3   N4    127.38  3.000
 COP  N3    C3   N4    117.48  3.000
 COP  N1    C1   N2    120.39  3.000
 COP  N1    C1   C10   119.32  3.000
 COP  N2    C1   C10   120.29  3.000
 COP  N9    C10  C5    122.97  3.000
 COP  N9    C10  C1    120.75  3.000
 COP  C5    C10  C1    116.27  3.000
 COP  N9    C8   C11   118.67  3.000
 COP  N9    C8   C7    119.68  3.000
 COP  C11   C8   C7    121.65  3.000
 COP  H7    C7   N6    116.85  3.000
 COP  H7    C7   C8    119.70  3.000
 COP  N6    C7   C8    123.45  3.000
 COP  N6    C5   N4    118.48  3.000
 COP  N6    C5   C10   118.91  3.000
 COP  N4    C5   C10   122.61  3.000
 COP  H112  C11  H111  106.21  3.000
 COP  H112  C11  N12   107.05  3.000
 COP  H111  C11  N12   111.43  3.000
 COP  H112  C11  C8    109.49  3.000
 COP  H111  C11  C8    108.21  3.000
 COP  N12   C11  C8    114.15  3.000
 COP  N12   C13  C14   122.34  3.000
 COP  N12   C13  C18   119.77  3.000
 COP  C14   C13  C18   117.88  3.000
 COP  H18   C18  C17   119.64  3.000
 COP  H18   C18  C13   119.34  3.000
 COP  C17   C18  C13   121.01  3.000
 COP  H17   C17  C16   119.94  3.000
 COP  H17   C17  C18   118.82  3.000
 COP  C16   C17  C18   121.22  3.000
 COP  C19   C16  C15   123.33  3.000
 COP  C19   C16  C17   118.95  3.000
 COP  C15   C16  C17   117.72  3.000
 COP  H15   C15  C14   117.68  3.000
 COP  H15   C15  C16   120.57  3.000
 COP  C14   C15  C16   121.73  3.000
 COP  H14   C14  C15   118.62  3.000
 COP  H14   C14  C13   121.00  3.000
 COP  C15   C14  C13   120.38  3.000
 COP  O19   C19  N20   123.57  3.000
 COP  O19   C19  C16   120.87  3.000
 COP  N20   C19  C16   115.54  3.000
 COP  H21   C21  N20   107.39  3.000
 COP  H21   C21  C27   108.22  3.000
 COP  N20   C21  C27   111.88  3.000
 COP  H21   C21  C24   108.59  3.000
 COP  N20   C21  C24   111.10  3.000
 COP  C27   C21  C24   109.54  3.000
 COP  O25   C24  O24   127.59  3.000
 COP  O25   C24  C21   117.53  3.000
 COP  O24   C24  C21   114.87  3.000
 COP  H272  C27  H271  106.13  3.000
 COP  H272  C27  C28   110.39  3.000
 COP  H271  C27  C28   108.88  3.000
 COP  H272  C27  C21   107.57  3.000
 COP  H271  C27  C21   109.60  3.000
 COP  C28   C27  C21   113.97  3.000
 COP  H282  C28  H281  106.44  3.000
 COP  H282  C28  C29   109.27  3.000
 COP  H281  C28  C29   109.42  3.000
 COP  H282  C28  C27   109.83  3.000
 COP  H281  C28  C27   110.41  3.000
 COP  C29   C28  C27   111.34  3.000
 COP  H292  C29  H291  105.90  3.000
 COP  H292  C29  N30   110.22  3.000
 COP  H291  C29  N30   105.79  3.000
 COP  H292  C29  C28   109.60  3.000
 COP  H291  C29  C28   109.52  3.000
 COP  N30   C29  C28   115.34  3.000
 COP  C5    N4   C3    115.73  3.000
 COP  HN32  N3   HN31  118.19  3.000
 COP  HN32  N3   C3    119.68  3.000
 COP  HN31  N3   C3    119.80  3.000
 COP  C1    N2   C3    117.73  3.000
 COP  HN12  N1   HN11  118.98  3.000
 COP  HN12  N1   C1    120.45  3.000
 COP  HN11  N1   C1    120.57  3.000
 COP  C8    N9   C10   117.68  3.000
 COP  C5    N6   C7    117.30  3.000
 COP  HN2   N12  C13   116.83  3.000
 COP  HN2   N12  C11   116.93  3.000
 COP  C13   N12  C11   123.39  3.000
 COP  HN0   N20  C21   115.29  3.000
 COP  HN0   N20  C19   119.21  3.000
 COP  C21   N20  C19   125.41  3.000
 COP  HN3   N30  C31   115.13  3.000
 COP  HN3   N30  C29   116.65  3.000
 COP  C31   N30  C29   128.11  3.000
 COP  C33   C31  O32   120.23  3.000
 COP  C33   C31  N30   117.05  3.000
 COP  O32   C31  N30   122.32  3.000
 COP  C34   C33  C38   120.08  3.000
 COP  C34   C33  C31   116.84  3.000
 COP  C38   C33  C31   122.82  3.000
 COP  C39   C38  C37   119.53  3.000
 COP  C39   C38  C33   122.11  3.000
 COP  C37   C38  C33   118.33  3.000
 COP  H37   C37  C36   119.72  3.000
 COP  H37   C37  C38   118.66  3.000
 COP  C36   C37  C38   121.61  3.000
 COP  H36   C36  C35   120.23  3.000
 COP  H36   C36  C37   120.09  3.000
 COP  C35   C36  C37   119.68  3.000
 COP  H35   C35  C34   119.98  3.000
 COP  H35   C35  C36   120.53  3.000
 COP  C34   C35  C36   119.48  3.000
 COP  H34   C34  C35   119.40  3.000
 COP  H34   C34  C33   119.79  3.000
 COP  C35   C34  C33   120.81  3.000
 COP  O41   C39  O40   127.19  3.000
 COP  O41   C39  C38   116.56  3.000
 COP  O40   C39  C38   116.24  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     0.00   0.0  0
 COP  CONST_64  HN0   N20  C19  C16     0.00   0.0  0
 COP  CONST_65  HN3   N30  C31  C33   180.00   0.0  0
 COP  CONST_66  O19   C19  N20  C21     0.00   0.0  0
 COP  CONST_67  O32   C31  N30  C29   180.00   0.0  0
 COP  Var_01    C13   N12  C11  C8     60.15  30.0  3
 COP  Var_02    N12   C11  C8   C7     41.08  30.0  2
 COP  Var_03    N20   C19  C16  C17   149.73  30.0  2
 COP  Var_04    C38   C33  C31  N30   110.84  30.0  2
 COP  Var_05    O40   C39  C38  C33   -13.48  30.0  2
 COP  Var_06    C29   C28  C27  C21  -167.80  30.0  3
 COP  Var_07    N30   C29  C28  C27  -168.47  30.0  3
 COP  Var_08    C31   N30  C29  C28   -68.17  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-4   C38   0.020
 COP  plan-4   C39   0.020
 COP  plan-4   O40   0.020
 COP  plan-4   O41   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

