# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:11:52 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C)cc3n2C(=O)OC(C)(C)C
#
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
 X21  X21  'tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate'  ligand  62  36  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_X21
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
 X21  C     C   CH3   0  -0.507   8.6165   3.5783  -0.1689
 X21  N     N   NR5   0  -0.268   7.4992   2.8152   0.3314
 X21  O     O   O2    0  -0.487   3.2767  -1.7042  -0.2928
 X21  C1    C   CR15  0  -0.048   6.4966   1.3881   1.5192
 X21  N1    N   N     0  -0.286   7.6674   1.9613   1.3399
 X21  O1    O   O     0  -0.449   5.2885  -0.9299   0.3457
 X21  C2    C   CR15  0   0.031   6.2437   2.8033  -0.1384
 X21  N2    N   N     0  -0.474  -0.4630   1.7381   0.2654
 X21  C3    C   CR5   0  -0.183   5.5405   1.8770   0.6060
 X21  N3    N   NH1   0  -0.790  -1.3741  -0.4119   0.1149
 X21  C4    C   CR5   0   0.331   4.1049   1.6639   0.5083
 X21  N4    N   N     0  -0.442  -9.0140   1.4132  -0.1753
 X21  C5    C   CR15  0  -0.438   3.1737   2.6463   0.5206
 X21  N5    N   NR5   0  -0.450  -7.8739  -0.2908  -0.9946
 X21  C6    C   CR56  0  -0.047   1.8877   2.0411   0.3866
 X21  N6    N   NR5   0  -0.712   3.4485   0.4180   0.3547
 X21  C7    C   CR16  0  -0.109   0.5931   2.5293   0.3635
 X21  C8    C   CR6   0   0.563  -0.2765   0.4230   0.1904
 X21  C9    C   CR6   0   0.442  -2.7179  -0.1369   0.0058
 X21  C10   C   CR6   0  -0.153  -3.6373  -1.1966   0.1071
 X21  C11   C   CR16  0  -0.252  -5.0005  -1.0120  -0.0089
 X21  C12   C   CR6   0   0.037  -5.5282   0.2551  -0.2505
 X21  C13   C   CR5   0   0.275  -6.9621   0.5064  -0.3448
 X21  C14   C   CR15  0  -0.258  -7.7004   1.5528   0.1508
 X21  C15   C   CR15  0   0.080  -9.0796   0.3009  -0.8611
 X21  C17   C   CR16  0  -0.297  -4.6275   1.3141  -0.3582
 X21  C18   C   CR16  0  -0.311  -3.2639   1.1325  -0.2282
 X21  C19   C   CR16  0  -0.485   0.9833  -0.1897   0.1961
 X21  C20   C   CR56  0   0.485   2.0786   0.6491   0.2903
 X21  C21   C   C     0   0.785   4.1122  -0.7953   0.1462
 X21  C22   C   CT    0   0.181   3.6772  -3.0873  -0.5742
 X21  C23   C   CH3   0  -0.673   4.1572  -3.7682   0.6990
 X21  C24   C   CH3   0  -0.668   2.3799  -3.7188  -1.0594
 X21  C25   C   CH3   0  -0.672   4.7215  -3.1241  -1.6808
 X21  H     H   HCH3  0   0.259   9.3161   2.9365  -0.7021
 X21  HA    H   HCH3  0   0.259   8.2483   4.3411  -0.8485
 X21  HB    H   HCH3  0   0.262   9.1331   4.0621   0.6564
 X21  H1    H   HCR5  0   0.255   6.3609   0.6558   2.2989
 X21  H2    H   HCR5  0   0.292   5.9307   3.4271  -0.9606
 X21  HN3   H   HNH1  0   0.398  -1.1448  -1.3924   0.1592
 X21  H5    H   HCR5  0   0.263   3.3836   3.6969   0.6435
 X21  H7    H   HCR6  0   0.266   0.4002   3.5945   0.4302
 X21  H11   H   HCR6  0   0.278  -5.6502  -1.8674   0.1163
 X21  H14   H   HCR5  0   0.256  -7.3389   2.3854   0.7364
 X21  H15   H   HCR5  0   0.279  -9.9719  -0.1258  -1.2948
 X21  H16   H   HCH3  0   0.262  -7.5470  -2.3697  -1.0769
 X21  H16A  H   HCH3  0   0.275  -8.4558  -1.6743  -2.4211
 X21  H16B  H   HCH3  0   0.266  -6.7142  -1.4191  -2.3199
 X21  H17   H   HCR6  0   0.257  -4.9970   2.3104  -0.5647
 X21  H18   H   HCR6  0   0.296  -2.6046   1.9794  -0.3150
 X21  H19   H   HCR6  0   0.286   1.0601  -1.2628   0.1344
 X21  H23   H   HCH3  0   0.242   3.4127  -3.6866   1.4921
 X21  H23A  H   HCH3  0   0.244   4.3081  -4.8288   0.4965
 X21  H23B  H   HCH3  0   0.250   5.1009  -3.3639   1.0579
 X21  H24   H   HCH3  0   0.245   2.0030  -3.2130  -1.9491
 X21  H24A  H   HCH3  0   0.244   2.5549  -4.7627  -1.3174
 X21  H24B  H   HCH3  0   0.240   1.6077  -3.6934  -0.2891
 X21  H25   H   HCH3  0   0.251   5.6826  -2.7266  -1.3648
 X21  H25A  H   HCH3  0   0.243   4.8758  -4.1601  -1.9835
 X21  H25B  H   HCH3  0   0.242   4.3818  -2.5722  -2.5585
 X21  C16   C   CH3   0  -0.543  -7.6279  -1.5079  -1.7369
 X21  CL    CL  CL    0  -0.120  -3.0593  -2.8104   0.4043

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
 X21  C    N     single    1.443  0.020  1.443
 X21  N    N1    aromatic  1.332  0.020  1.332
 X21  N    C2    aromatic  1.341  0.020  1.341
 X21  O    C21   single    1.310  0.020  1.310
 X21  O    C22   single    1.467  0.020  1.467
 X21  CL   C10   single    1.740  0.020  1.740
 X21  C1   N1    aromatic  1.316  0.020  1.316
 X21  C1   C3    aromatic  1.410  0.020  1.410
 X21  O1   C21   double    1.201  0.020  1.201
 X21  C2   C3    aromatic  1.381  0.020  1.381
 X21  N2   C7    aromatic  1.323  0.020  1.323
 X21  N2   C8    aromatic  1.330  0.020  1.330
 X21  C3   C4    single    1.455  0.020  1.455
 X21  N3   C8    single    1.381  0.020  1.381
 X21  N3   C9    single    1.376  0.020  1.376
 X21  C4   C5    aromatic  1.354  0.020  1.354
 X21  C4   N6    aromatic  1.417  0.020  1.417
 X21  N4   C14   aromatic  1.361  0.020  1.361
 X21  N4   C15   aromatic  1.308  0.020  1.308
 X21  C5   C6    aromatic  1.428  0.020  1.428
 X21  N5   C13   aromatic  1.374  0.020  1.374
 X21  N5   C15   aromatic  1.350  0.020  1.350
 X21  N5   C16   single    1.447  0.020  1.447
 X21  C6   C7    aromatic  1.384  0.020  1.384
 X21  C6   C20   aromatic  1.408  0.020  1.408
 X21  N6   C20   aromatic  1.391  0.020  1.391
 X21  N6   C21   single    1.399  0.020  1.399
 X21  C8   C19   aromatic  1.401  0.020  1.401
 X21  C9   C10   aromatic  1.407  0.020  1.407
 X21  C9   C18   aromatic  1.402  0.020  1.402
 X21  C10  C11   aromatic  1.381  0.020  1.381
 X21  C11  C12   aromatic  1.394  0.020  1.394
 X21  C12  C13   single    1.459  0.020  1.459
 X21  C12  C17   aromatic  1.394  0.020  1.394
 X21  C13  C14   aromatic  1.373  0.020  1.373
 X21  C17  C18   aromatic  1.382  0.020  1.382
 X21  C19  C20   aromatic  1.383  0.020  1.383
 X21  C22  C23   single    1.521  0.020  1.521
 X21  C22  C24   single    1.522  0.020  1.522
 X21  C22  C25   single    1.522  0.020  1.522
 X21  C    H     single    0.970  0.020  1.090
 X21  C    HA    single    0.970  0.020  1.090
 X21  C    HB    single    0.970  0.020  1.090
 X21  C1   H1    single    0.930  0.020  1.080
 X21  C2   H2    single    0.930  0.020  1.080
 X21  N3   HN3   single    0.860  0.020  1.020
 X21  C5   H5    single    0.930  0.020  1.080
 X21  C7   H7    single    0.930  0.020  1.080
 X21  C11  H11   single    0.930  0.020  1.080
 X21  C14  H14   single    0.930  0.020  1.080
 X21  C15  H15   single    0.930  0.020  1.080
 X21  C16  H16   single    0.970  0.020  1.090
 X21  C16  H16A  single    0.970  0.020  1.090
 X21  C16  H16B  single    0.970  0.020  1.090
 X21  C17  H17   single    0.930  0.020  1.080
 X21  C18  H18   single    0.930  0.020  1.080
 X21  C19  H19   single    0.930  0.020  1.080
 X21  C23  H23   single    0.970  0.020  1.090
 X21  C23  H23A  single    0.970  0.020  1.090
 X21  C23  H23B  single    0.970  0.020  1.090
 X21  C24  H24   single    0.970  0.020  1.090
 X21  C24  H24A  single    0.970  0.020  1.090
 X21  C24  H24B  single    0.970  0.020  1.090
 X21  C25  H25   single    0.970  0.020  1.090
 X21  C25  H25A  single    0.970  0.020  1.090
 X21  C25  H25B  single    0.970  0.020  1.090

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
 X21  HB    C    HA    108.88  3.000
 X21  HB    C    H     109.19  3.000
 X21  HA    C    H     108.99  3.000
 X21  HB    C    N     109.89  3.000
 X21  HA    C    N     109.02  3.000
 X21  H     C    N     110.84  3.000
 X21  C2    N    N1    112.20  3.000
 X21  C2    N    C     127.48  3.000
 X21  N1    N    C     120.25  3.000
 X21  C22   O    C21   122.97  3.000
 X21  H1    C1   C3    128.22  3.000
 X21  H1    C1   N1    120.42  3.000
 X21  C3    C1   N1    111.35  3.000
 X21  C1    N1   N     105.67  3.000
 X21  H2    C2   C3    130.63  3.000
 X21  H2    C2   N     122.27  3.000
 X21  C3    C2   N     107.09  3.000
 X21  C8    N2   C7    118.90  3.000
 X21  C4    C3   C2    124.38  3.000
 X21  C4    C3   C1    131.46  3.000
 X21  C2    C3   C1    103.68  3.000
 X21  HN3   N3   C9    114.84  3.000
 X21  HN3   N3   C8    113.89  3.000
 X21  C9    N3   C8    131.27  3.000
 X21  N6    C4   C5    108.69  3.000
 X21  N6    C4   C3    126.40  3.000
 X21  C5    C4   C3    124.89  3.000
 X21  C15   N4   C14   105.15  3.000
 X21  H5    C5   C6    126.81  3.000
 X21  H5    C5   C4    125.04  3.000
 X21  C6    C5   C4    108.13  3.000
 X21  C16   N5   C15   124.86  3.000
 X21  C16   N5   C13   128.15  3.000
 X21  C15   N5   C13   106.95  3.000
 X21  C20   C6   C7    118.32  3.000
 X21  C20   C6   C5    107.66  3.000
 X21  C7    C6   C5    134.01  3.000
 X21  C21   N6   C20   127.21  3.000
 X21  C21   N6   C4    124.01  3.000
 X21  C20   N6   C4    108.38  3.000
 X21  H7    C7   C6    120.79  3.000
 X21  H7    C7   N2    116.73  3.000
 X21  C6    C7   N2    122.48  3.000
 X21  C19   C8   N3    116.77  3.000
 X21  C19   C8   N2    123.93  3.000
 X21  N3    C8   N2    119.29  3.000
 X21  C18   C9   C10   116.09  3.000
 X21  C18   C9   N3    125.08  3.000
 X21  C10   C9   N3    118.82  3.000
 X21  C11   C10  C9    122.59  3.000
 X21  C11   C10  CL    117.80  3.000
 X21  C9    C10  CL    119.60  3.000
 X21  H11   C11  C12   120.78  3.000
 X21  H11   C11  C10   118.54  3.000
 X21  C12   C11  C10   120.66  3.000
 X21  C17   C12  C13   119.94  3.000
 X21  C17   C12  C11   117.34  3.000
 X21  C13   C12  C11   122.68  3.000
 X21  C14   C13  C12   129.52  3.000
 X21  C14   C13  N5    104.83  3.000
 X21  C12   C13  N5    125.65  3.000
 X21  H14   C14  C13   127.09  3.000
 X21  H14   C14  N4    122.15  3.000
 X21  C13   C14  N4    110.75  3.000
 X21  H15   C15  N5    121.67  3.000
 X21  H15   C15  N4    126.00  3.000
 X21  N5    C15  N4    112.32  3.000
 X21  H17   C17  C18   118.41  3.000
 X21  H17   C17  C12   119.55  3.000
 X21  C18   C17  C12   122.03  3.000
 X21  H18   C18  C17   119.56  3.000
 X21  H18   C18  C9    119.16  3.000
 X21  C17   C18  C9    121.28  3.000
 X21  H19   C19  C20   123.47  3.000
 X21  H19   C19  C8    119.96  3.000
 X21  C20   C19  C8    116.57  3.000
 X21  C19   C20  N6    133.04  3.000
 X21  C19   C20  C6    119.79  3.000
 X21  N6    C20  C6    107.14  3.000
 X21  N6    C21  O1    122.50  3.000
 X21  N6    C21  O     110.44  3.000
 X21  O1    C21  O     127.06  3.000
 X21  C25   C22  C24   110.06  3.000
 X21  C25   C22  C23   112.40  3.000
 X21  C24   C22  C23   110.48  3.000
 X21  C25   C22  O     110.46  3.000
 X21  C24   C22  O     102.69  3.000
 X21  C23   C22  O     110.33  3.000
 X21  H23B  C23  H23A  107.63  3.000
 X21  H23B  C23  H23   108.93  3.000
 X21  H23A  C23  H23   107.59  3.000
 X21  H23B  C23  C22   112.56  3.000
 X21  H23A  C23  C22   108.88  3.000
 X21  H23   C23  C22   111.08  3.000
 X21  H24B  C24  H24A  107.65  3.000
 X21  H24B  C24  H24   108.70  3.000
 X21  H24A  C24  H24   107.86  3.000
 X21  H24B  C24  C22   111.62  3.000
 X21  H24A  C24  C22   109.64  3.000
 X21  H24   C24  C22   111.23  3.000
 X21  H25B  C25  H25A  107.54  3.000
 X21  H25B  C25  H25   108.92  3.000
 X21  H25A  C25  H25   107.64  3.000
 X21  H25B  C25  C22   111.04  3.000
 X21  H25A  C25  C22   108.78  3.000
 X21  H25   C25  C22   112.73  3.000
 X21  H16B  C16  H16A  108.36  3.000
 X21  H16B  C16  H16   109.11  3.000
 X21  H16A  C16  H16   108.49  3.000
 X21  H16B  C16  N5    110.44  3.000
 X21  H16A  C16  N5    108.80  3.000
 X21  H16   C16  N5    111.57  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
 X21  CONST_01  C3   C1   N1   N       0.00   0.0  0
 X21  CONST_02  C1   C3   C2   N       0.00   0.0  0
 X21  CONST_03  C4   C3   C2   N     180.00   0.0  0
 X21  CONST_04  C2   N    N1   C1      0.00   0.0  0
 X21  CONST_07  C3   C2   N    N1      0.00   0.0  0
 X21  CONST_08  C2   C3   C1   N1      0.00   0.0  0
 X21  CONST_09  C4   C3   C1   N1    180.00   0.0  0
 X21  CONST_12  C5   C6   C7   N2    180.00   0.0  0
 X21  CONST_13  C20  C6   C7   N2      0.00   0.0  0
 X21  CONST_14  C20  C19  C8   N2      0.00   0.0  0
 X21  CONST_15  C6   C5   C4   C3    180.00   0.0  0
 X21  CONST_16  C20  N6   C4   C3    180.00   0.0  0
 X21  CONST_17  C7   C6   C5   C4    180.00   0.0  0
 X21  CONST_18  C20  C6   C5   C4      0.00   0.0  0
 X21  CONST_19  C6   C20  N6   C4      0.00   0.0  0
 X21  CONST_20  C19  C20  N6   C4    180.00   0.0  0
 X21  CONST_21  N5   C13  C14  N4      0.00   0.0  0
 X21  CONST_22  C12  C13  C14  N4    180.00   0.0  0
 X21  CONST_23  C13  N5   C15  N4      0.00   0.0  0
 X21  CONST_24  C20  N6   C4   C5      0.00   0.0  0
 X21  CONST_25  N6   C20  C6   C5      0.00   0.0  0
 X21  CONST_26  C19  C20  C6   C5    180.00   0.0  0
 X21  CONST_29  C14  N4   C15  N5      0.00   0.0  0
 X21  CONST_30  N6   C4   C5   C6      0.00   0.0  0
 X21  CONST_31  C8   N2   C7   C6      0.00   0.0  0
 X21  CONST_32  C8   C19  C20  C6      0.00   0.0  0
 X21  CONST_33  C7   C6   C20  N6    180.00   0.0  0
 X21  CONST_34  C8   C19  C20  N6    180.00   0.0  0
 X21  CONST_35  C19  C8   N2   C7      0.00   0.0  0
 X21  CONST_36  C19  C20  C6   C7      0.00   0.0  0
 X21  CONST_37  C12  C11  C10  C9      0.00   0.0  0
 X21  CONST_38  C12  C17  C18  C9      0.00   0.0  0
 X21  CONST_39  C17  C18  C9   C10     0.00   0.0  0
 X21  CONST_40  C13  C12  C11  C10   180.00   0.0  0
 X21  CONST_41  C17  C12  C11  C10     0.00   0.0  0
 X21  CONST_42  C18  C9   C10  C11     0.00   0.0  0
 X21  CONST_44  C18  C17  C12  C11     0.00   0.0  0
 X21  CONST_45  C15  N5   C13  C12   180.00   0.0  0
 X21  CONST_46  C18  C17  C12  C13   180.00   0.0  0
 X21  CONST_47  C15  N4   C14  C13     0.00   0.0  0
 X21  CONST_48  C15  N5   C13  C14     0.00   0.0  0
 X21  CONST_50  C1   N1   N    C     180.00   0.0  0
 X21  CONST_51  C3   C2   N    C     180.00   0.0  0
 X21  CONST_52  C18  C9   C10  CL    180.00   0.0  0
 X21  CONST_53  C12  C11  C10  CL    180.00   0.0  0
 X21  CONST_54  C21  N6   C4   C3      0.00   0.0  0
 X21  CONST_55  C7   N2   C8   N3    180.00   0.0  0
 X21  CONST_56  C20  C19  C8   N3    180.00   0.0  0
 X21  CONST_57  C11  C10  C9   N3    180.00   0.0  0
 X21  CONST_58  C17  C18  C9   N3    180.00   0.0  0
 X21  CONST_59  C16  N5   C15  N4    180.00   0.0  0
 X21  CONST_60  C21  N6   C4   C5    180.00   0.0  0
 X21  CONST_61  C21  N6   C20  C6    180.00   0.0  0
 X21  CONST_62  C16  N5   C13  C12     0.00   0.0  0
 X21  CONST_63  C16  N5   C13  C14   180.00   0.0  0
 X21  CONST_64  C21  N6   C20  C19     0.00   0.0  0
 X21  CONST_65  H1   C1   N1   N     180.00   0.0  0
 X21  CONST_66  H2   C2   C3   C1    180.00   0.0  0
 X21  CONST_67  H19  C19  C8   N2    180.00   0.0  0
 X21  CONST_68  H5   C5   C4   C3      0.00   0.0  0
 X21  CONST_69  H7   C7   C6   C5      0.00   0.0  0
 X21  CONST_70  H14  C14  C13  N5    180.00   0.0  0
 X21  CONST_71  H11  C11  C10  C9    180.00   0.0  0
 X21  CONST_72  H17  C17  C18  C9    180.00   0.0  0
 X21  CONST_73  H18  C18  C9   C10   180.00   0.0  0
 X21  CONST_74  H15  C15  N5   C13   180.00   0.0  0
 X21  Var_01    C9   N3   C8   N2      5.25  30.0  1
 X21  Var_02    C10  C9   N3   C8   -172.57  30.0  2
 X21  Var_03    C4   N6   C21  O    -163.97  30.0  3
 X21  Var_04    H    C    N    N1     70.66  30.0  2
 X21  Var_05    H16  C16  N5   C13    81.84  30.0  2
 X21  Var_06    C23  C22  O    C21    62.75  30.0  3
 X21  Var_07    H23  C23  C22  O      53.44  30.0  3
 X21  Var_08    H24  C24  C22  O      60.01  30.0  3
 X21  Var_09    H25  C25  C22  O      70.09  30.0  3

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
 X21  plan-1  C    0.020
 X21  plan-1  N    0.020
 X21  plan-1  C1   0.020
 X21  plan-1  N1   0.020
 X21  plan-1  C2   0.020
 X21  plan-1  C3   0.020
 X21  plan-1  C4   0.020
 X21  plan-1  H1   0.020
 X21  plan-1  H2   0.020
 X21  plan-2  N4   0.020
 X21  plan-2  N5   0.020
 X21  plan-2  C12  0.020
 X21  plan-2  C13  0.020
 X21  plan-2  C14  0.020
 X21  plan-2  C15  0.020
 X21  plan-2  H14  0.020
 X21  plan-2  H15  0.020
 X21  plan-2  C16  0.020
 X21  plan-3  N3   0.020
 X21  plan-3  C9   0.020
 X21  plan-3  C10  0.020
 X21  plan-3  C11  0.020
 X21  plan-3  C12  0.020
 X21  plan-3  C13  0.020
 X21  plan-3  C17  0.020
 X21  plan-3  C18  0.020
 X21  plan-3  H11  0.020
 X21  plan-3  H17  0.020
 X21  plan-3  H18  0.020
 X21  plan-3  CL   0.020
 X21  plan-4  N2   0.020
 X21  plan-4  C3   0.020
 X21  plan-4  N3   0.020
 X21  plan-4  C4   0.020
 X21  plan-4  C5   0.020
 X21  plan-4  C6   0.020
 X21  plan-4  N6   0.020
 X21  plan-4  C7   0.020
 X21  plan-4  C8   0.020
 X21  plan-4  C19  0.020
 X21  plan-4  C20  0.020
 X21  plan-4  C21  0.020
 X21  plan-4  H5   0.020
 X21  plan-4  H7   0.020
 X21  plan-4  H19  0.020
 X21  plan-5  O    0.020
 X21  plan-5  O1   0.020
 X21  plan-5  N6   0.020
 X21  plan-5  C21  0.020

