# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 09:58:02 2021
#   Inital geometry file: a 153 line input string
#   Ligand name: 3-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(NCCc4ccc(CCC(O)=O)cc4)nc23
#
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
 NGI  NGI  '3-[4-[2-[[6-azanyl-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid'  ligand  65  36  .  2021-08-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NGI
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
 NGI  C1    C  CH3   0  -0.660   -1.5056  -18.9117  29.6170
 NGI  N1    N  NH1   0  -0.619   -3.4081  -18.7128  28.0504
 NGI  O1    O  O     0  -0.484   -2.2266  -18.8573  26.1266
 NGI  C2    C  CH2   0  -0.296   -2.5958  -19.6242  28.8317
 NGI  N2    N  NR5   0  -0.546   -4.5847  -18.0065  23.0276
 NGI  O2    O  O     0  -0.485   -3.7019  -16.9639  24.9193
 NGI  C3    C  C     0   0.522   -3.1466  -18.3888  26.7789
 NGI  N3    N  N     0  -0.451   -3.9019  -19.8877  22.0453
 NGI  O3    O  OH1   0  -0.663   -6.4467  -15.8609  25.2549
 NGI  C4    C  CR15  0  -0.066   -4.1345  -17.3875  26.1930
 NGI  N4    N  NH2   0  -0.821   -5.0631  -20.6328  19.2975
 NGI  O4    O  OH1   0  -0.653   -6.2936  -17.8502  27.1477
 NGI  C5    C  CR15  0   0.165   -4.7596  -16.9437  24.0045
 NGI  N5    N  N     0  -0.523   -6.2491  -18.6729  19.4671
 NGI  O5    O  OH1   0  -0.597  -14.8360  -21.7405  12.9952
 NGI  C6    C  CR15  0  -0.038   -6.0415  -17.1260  24.8131
 NGI  N6    N  NH1   0  -0.658   -7.4359  -16.7115  19.5465
 NGI  O6    O  O     0  -0.445  -13.4763  -20.7117  11.5591
 NGI  C7    C  CR15  0  -0.044   -5.5343  -17.9794  25.9810
 NGI  N7    N  N     0  -0.527   -6.1168  -17.1937  21.3495
 NGI  C8    C  CR15  0   0.071   -3.7920  -19.1284  23.0936
 NGI  C9    C  CR56  0  -0.047   -4.8101  -19.2420  21.2425
 NGI  C10   C  CR6   0   0.458   -5.3731  -19.5307  19.9850
 NGI  C11   C  CR6   0   0.578   -6.5715  -17.5631  20.1475
 NGI  C12   C  CH2   0  -0.275   -8.1869  -17.0408  18.3622
 NGI  C13   C  CH2   0  -0.521   -9.3824  -17.9650  18.6303
 NGI  C14   C  CR6   0   0.109  -10.0411  -18.3907  17.3505
 NGI  C15   C  CR16  0  -0.286   -9.5309  -19.4577  16.6143
 NGI  C16   C  CR16  0  -0.295  -10.1094  -19.8373  15.4117
 NGI  C17   C  CR6   0   0.110  -11.2135  -19.1586  14.9021
 NGI  C18   C  CH2   0  -0.510  -11.8770  -19.6029  13.6276
 NGI  C19   C  CH2   0  -0.574  -13.0677  -20.5090  13.9254
 NGI  C20   C  C     0   0.551  -13.7882  -20.9796  12.6928
 NGI  C21   C  CR16  0  -0.289  -11.7185  -18.0864  15.6333
 NGI  C22   C  CR16  0  -0.296  -11.1412  -17.7081  16.8373
 NGI  C23   C  CR56  0   0.501   -5.2447  -18.0676  21.8355
 NGI  H1    H  HCH3  0   0.233   -0.9232  -19.6303  30.1939
 NGI  H1A   H  HCH3  0   0.230   -0.8237  -18.3830  28.9509
 NGI  H1B   H  HCH3  0   0.228   -1.9322  -18.1888  30.3128
 NGI  HN1   H  HNH1  0   0.402   -4.1722  -18.2514  28.5192
 NGI  H2    H  HCH2  0   0.245   -2.1606  -20.3642  28.1617
 NGI  H2A   H  HCH2  0   0.251   -3.2607  -20.1606  29.5083
 NGI  HO3   H  HOH1  0   0.454   -6.9410  -15.9763  26.0757
 NGI  H4    H  HCR5  0   0.278   -4.2060  -16.5257  26.8694
 NGI  HN4   H  HNH2  0   0.398   -5.4964  -20.8160  18.4094
 NGI  HN4A  H  HNH2  0   0.408   -4.4238  -21.3132  19.6677
 NGI  HO4   H  HOH1  0   0.474   -6.9901  -18.5146  27.1458
 NGI  H5    H  HCR5  0   0.284   -4.7660  -15.9981  23.4556
 NGI  HO5   H  HOH1  0   0.478  -15.2826  -22.0250  12.1840
 NGI  H6    H  HCR5  0   0.265   -6.8238  -17.6321  24.2351
 NGI  HN6   H  HNH1  0   0.385   -7.7744  -15.9573  20.1212
 NGI  H7    H  HCR5  0   0.262   -5.4612  -19.0260  25.6618
 NGI  H8    H  HCR5  0   0.296   -3.1439  -19.3190  23.9349
 NGI  H12   H  HCH2  0   0.251   -8.5364  -16.1063  17.9209
 NGI  H12A  H  HCH2  0   0.241   -7.5214  -17.5072  17.6361
 NGI  H13   H  HCH2  0   0.248   -9.0308  -18.8425  19.1778
 NGI  H13A  H  HCH2  0   0.242  -10.0991  -17.4477  19.2723
 NGI  H15   H  HCR6  0   0.241   -8.6699  -20.0006  16.9892
 NGI  H16   H  HCR6  0   0.244   -9.6973  -20.6743  14.8595
 NGI  H18   H  HCH2  0   0.252  -12.2112  -18.7326  13.0587
 NGI  H18A  H  HCH2  0   0.252  -11.1577  -20.1344  13.0023
 NGI  H19   H  HCH2  0   0.287  -12.7455  -21.3876  14.4929
 NGI  H19A  H  HCH2  0   0.285  -13.7890  -19.9948  14.5675
 NGI  H21   H  HCR6  0   0.245  -12.5767  -17.5394  15.2583
 NGI  H22   H  HCR6  0   0.244  -11.5541  -16.8718  17.3899

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
 NGI  C2   C1    single    1.521  0.020  1.521
 NGI  C1   H1    single    0.970  0.020  1.090
 NGI  C1   H1A   single    0.970  0.020  1.090
 NGI  C1   H1B   single    0.970  0.020  1.090
 NGI  C3   N1    single    1.338  0.020  1.338
 NGI  N1   C2    single    1.449  0.020  1.449
 NGI  N1   HN1   single    0.860  0.020  1.020
 NGI  O1   C3    double    1.221  0.020  1.221
 NGI  C2   H2    single    0.970  0.020  1.090
 NGI  C2   H2A   single    0.970  0.020  1.090
 NGI  C23  N2    aromatic  1.364  0.020  1.364
 NGI  N2   C8    aromatic  1.375  0.020  1.375
 NGI  N2   C5    single    1.454  0.020  1.454
 NGI  C5   O2    single    1.399  0.020  1.399
 NGI  O2   C4    single    1.410  0.020  1.410
 NGI  C4   C3    single    1.524  0.020  1.524
 NGI  C9   N3    aromatic  1.373  0.020  1.373
 NGI  N3   C8    aromatic  1.299  0.020  1.299
 NGI  C6   O3    single    1.400  0.020  1.400
 NGI  O3   HO3   single    0.850  0.020  0.980
 NGI  C4   C7    single    1.534  0.020  1.534
 NGI  C4   H4    single    0.970  0.020  1.090
 NGI  N4   C10   single    1.335  0.020  1.335
 NGI  N4   HN4   single    0.860  0.020  1.020
 NGI  N4   HN4A  single    0.860  0.020  1.020
 NGI  C7   O4    single    1.398  0.020  1.398
 NGI  O4   HO4   single    0.850  0.020  0.980
 NGI  C5   C6    single    1.527  0.020  1.527
 NGI  C5   H5    single    0.970  0.020  1.090
 NGI  N5   C10   aromatic  1.331  0.020  1.331
 NGI  N5   C11   aromatic  1.341  0.020  1.341
 NGI  O5   C20   single    1.330  0.020  1.330
 NGI  O5   HO5   single    0.850  0.020  0.980
 NGI  C6   C7    single    1.533  0.020  1.533
 NGI  C6   H6    single    0.970  0.020  1.090
 NGI  C12  N6    single    1.440  0.020  1.440
 NGI  N6   C11   single    1.354  0.020  1.354
 NGI  N6   HN6   single    0.890  0.020  1.040
 NGI  O6   C20   double    1.206  0.020  1.206
 NGI  C7   H7    single    0.970  0.020  1.090
 NGI  C11  N7    aromatic  1.337  0.020  1.337
 NGI  N7   C23   aromatic  1.327  0.020  1.327
 NGI  C8   H8    single    0.930  0.020  1.080
 NGI  C10  C9    aromatic  1.408  0.020  1.408
 NGI  C9   C23   aromatic  1.385  0.020  1.385
 NGI  C13  C12   single    1.535  0.020  1.535
 NGI  C12  H12   single    0.970  0.020  1.090
 NGI  C12  H12A  single    0.970  0.020  1.090
 NGI  C14  C13   single    1.501  0.020  1.501
 NGI  C13  H13   single    0.970  0.020  1.090
 NGI  C13  H13A  single    0.970  0.020  1.090
 NGI  C22  C14   aromatic  1.393  0.020  1.393
 NGI  C15  C14   aromatic  1.393  0.020  1.393
 NGI  C16  C15   aromatic  1.387  0.020  1.387
 NGI  C15  H15   single    0.930  0.020  1.080
 NGI  C17  C16   aromatic  1.393  0.020  1.393
 NGI  C16  H16   single    0.930  0.020  1.080
 NGI  C18  C17   single    1.504  0.020  1.504
 NGI  C17  C21   aromatic  1.393  0.020  1.393
 NGI  C18  C19   single    1.526  0.020  1.526
 NGI  C18  H18   single    0.970  0.020  1.090
 NGI  C18  H18A  single    0.970  0.020  1.090
 NGI  C20  C19   single    1.503  0.020  1.503
 NGI  C19  H19   single    0.970  0.020  1.090
 NGI  C19  H19A  single    0.970  0.020  1.090
 NGI  C21  C22   aromatic  1.388  0.020  1.388
 NGI  C21  H21   single    0.930  0.020  1.080
 NGI  C22  H22   single    0.930  0.020  1.080

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
 NGI  H1B   C1   H1A  108.25  3.000
 NGI  H1B   C1   H1   107.96  3.000
 NGI  H1A   C1   H1   107.99  3.000
 NGI  H1B   C1   C2   111.08  3.000
 NGI  H1A   C1   C2   111.11  3.000
 NGI  H1    C1   C2   110.33  3.000
 NGI  HN1   N1   C3   118.63  3.000
 NGI  HN1   N1   C2   117.51  3.000
 NGI  C3    N1   C2   123.71  3.000
 NGI  H2A   C2   H2   106.94  3.000
 NGI  H2A   C2   N1   107.59  3.000
 NGI  H2    C2   N1   108.64  3.000
 NGI  H2A   C2   C1   110.33  3.000
 NGI  H2    C2   C1   110.46  3.000
 NGI  N1    C2   C1   112.67  3.000
 NGI  C23   N2   C8   106.51  3.000
 NGI  C8    N2   C5   129.30  3.000
 NGI  C23   N2   C5   124.17  3.000
 NGI  C5    O2   C4   111.29  3.000
 NGI  C4    C3   O1   122.36  3.000
 NGI  C4    C3   N1   113.44  3.000
 NGI  O1    C3   N1   124.19  3.000
 NGI  C9    N3   C8   104.64  3.000
 NGI  HO3   O3   C6   107.97  3.000
 NGI  H4    C4   C7   109.18  3.000
 NGI  H4    C4   C3   108.73  3.000
 NGI  C7    C4   C3   113.02  3.000
 NGI  H4    C4   O2   109.91  3.000
 NGI  C7    C4   O2   105.72  3.000
 NGI  C3    C4   O2   110.22  3.000
 NGI  HN4A  N4   HN4  118.47  3.000
 NGI  HN4A  N4   C10  121.14  3.000
 NGI  HN4   N4   C10  120.35  3.000
 NGI  HO4   O4   C7   109.12  3.000
 NGI  H5    C5   C6   111.37  3.000
 NGI  H5    C5   O2   110.20  3.000
 NGI  C6    C5   O2   106.67  3.000
 NGI  H5    C5   N2   107.19  3.000
 NGI  C6    C5   N2   111.69  3.000
 NGI  O2    C5   N2   109.75  3.000
 NGI  C11   N5   C10  119.62  3.000
 NGI  HO5   O5   C20  109.92  3.000
 NGI  H6    C6   C7   112.38  3.000
 NGI  H6    C6   C5   112.02  3.000
 NGI  C7    C6   C5   101.08  3.000
 NGI  H6    C6   O3   112.15  3.000
 NGI  C7    C6   O3   111.01  3.000
 NGI  C5    C6   O3   107.59  3.000
 NGI  HN6   N6   C12  117.73  3.000
 NGI  HN6   N6   C11  115.62  3.000
 NGI  C12   N6   C11  123.64  3.000
 NGI  H7    C7   C6   109.37  3.000
 NGI  H7    C7   O4   111.56  3.000
 NGI  C6    C7   O4   113.87  3.000
 NGI  H7    C7   C4   110.34  3.000
 NGI  C6    C7   C4   101.09  3.000
 NGI  O4    C7   C4   110.15  3.000
 NGI  C23   N7   C11  111.77  3.000
 NGI  H8    C8   N3   125.22  3.000
 NGI  H8    C8   N2   121.85  3.000
 NGI  N3    C8   N2   112.92  3.000
 NGI  C23   C9   C10  115.51  3.000
 NGI  C23   C9   N3   110.84  3.000
 NGI  C10   C9   N3   133.64  3.000
 NGI  C9    C10  N5   118.60  3.000
 NGI  C9    C10  N4   122.43  3.000
 NGI  N5    C10  N4   118.97  3.000
 NGI  N7    C11  N6   116.25  3.000
 NGI  N7    C11  N5   127.08  3.000
 NGI  N6    C11  N5   116.66  3.000
 NGI  H12A  C12  H12  107.02  3.000
 NGI  H12A  C12  C13  109.54  3.000
 NGI  H12   C12  C13  109.69  3.000
 NGI  H12A  C12  N6   109.10  3.000
 NGI  H12   C12  N6   107.69  3.000
 NGI  C13   C12  N6   113.59  3.000
 NGI  H13A  C13  H13  107.28  3.000
 NGI  H13A  C13  C14  110.34  3.000
 NGI  H13   C13  C14  109.92  3.000
 NGI  H13A  C13  C12  109.18  3.000
 NGI  H13   C13  C12  108.69  3.000
 NGI  C14   C13  C12  111.33  3.000
 NGI  C22   C14  C15  118.03  3.000
 NGI  C15   C14  C13  120.47  3.000
 NGI  C22   C14  C13  121.46  3.000
 NGI  H15   C15  C16  119.58  3.000
 NGI  H15   C15  C14  119.43  3.000
 NGI  C16   C15  C14  120.99  3.000
 NGI  H16   C16  C17  119.42  3.000
 NGI  H16   C16  C15  119.61  3.000
 NGI  C17   C16  C15  120.96  3.000
 NGI  C21   C17  C18  120.82  3.000
 NGI  C21   C17  C16  118.07  3.000
 NGI  C18   C17  C16  121.06  3.000
 NGI  H18A  C18  H18  106.93  3.000
 NGI  H18A  C18  C19  109.70  3.000
 NGI  H18   C18  C19  109.65  3.000
 NGI  H18A  C18  C17  109.80  3.000
 NGI  H18   C18  C17  109.94  3.000
 NGI  C19   C18  C17  110.75  3.000
 NGI  H19A  C19  H19  105.50  3.000
 NGI  H19A  C19  C20  108.20  3.000
 NGI  H19   C19  C20  108.36  3.000
 NGI  H19A  C19  C18  110.49  3.000
 NGI  H19   C19  C18  110.38  3.000
 NGI  C20   C19  C18  113.57  3.000
 NGI  C19   C20  O6   125.26  3.000
 NGI  C19   C20  O5   111.73  3.000
 NGI  O6    C20  O5   123.01  3.000
 NGI  H21   C21  C22  119.45  3.000
 NGI  H21   C21  C17  119.58  3.000
 NGI  C22   C21  C17  120.97  3.000
 NGI  H22   C22  C21  119.61  3.000
 NGI  H22   C22  C14  119.41  3.000
 NGI  C21   C22  C14  120.98  3.000
 NGI  C9    C23  N7   127.42  3.000
 NGI  C9    C23  N2   105.09  3.000
 NGI  N7    C23  N2   127.49  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
 NGI  CONST_01  C11   N7   C23  N2    180.00   0.0  0
 NGI  CONST_02  N3    C9   C23  N2      0.00   0.0  0
 NGI  CONST_03  C10   C9   C23  N2    180.00   0.0  0
 NGI  CONST_04  C9    N3   C8   N2      0.00   0.0  0
 NGI  CONST_05  N5    C10  C9   N3    180.00   0.0  0
 NGI  CONST_06  N7    C23  C9   N3    180.00   0.0  0
 NGI  CONST_07  C23   N2   C8   N3      0.00   0.0  0
 NGI  CONST_08  C23   C9   C10  N5      0.00   0.0  0
 NGI  CONST_09  C23   N7   C11  N5      0.00   0.0  0
 NGI  CONST_10  C10   N5   C11  N7      0.00   0.0  0
 NGI  CONST_11  C8    N2   C23  N7    180.00   0.0  0
 NGI  CONST_12  C10   C9   C23  N7      0.00   0.0  0
 NGI  CONST_13  C9    C23  N2   C8      0.00   0.0  0
 NGI  CONST_14  C10   C9   N3   C8    180.00   0.0  0
 NGI  CONST_15  C23   C9   N3   C8      0.00   0.0  0
 NGI  CONST_16  C11   N5   C10  C9      0.00   0.0  0
 NGI  CONST_17  C11   N7   C23  C9      0.00   0.0  0
 NGI  CONST_18  C17   C21  C22  C14     0.00   0.0  0
 NGI  CONST_19  C17   C16  C15  C14     0.00   0.0  0
 NGI  CONST_20  C21   C22  C14  C15     0.00   0.0  0
 NGI  CONST_21  C21   C17  C16  C15     0.00   0.0  0
 NGI  CONST_22  C22   C14  C15  C16     0.00   0.0  0
 NGI  CONST_23  C22   C21  C17  C16     0.00   0.0  0
 NGI  CONST_24  C5    N2   C8   N3    180.00   0.0  0
 NGI  CONST_25  N7    C23  N2   C5      0.00   0.0  0
 NGI  CONST_26  C9    C23  N2   C5    180.00   0.0  0
 NGI  CONST_27  N4    C10  C9   N3      0.00   0.0  0
 NGI  CONST_28  C11   N5   C10  N4    180.00   0.0  0
 NGI  CONST_29  C23   C9   C10  N4    180.00   0.0  0
 NGI  CONST_30  C10   N5   C11  N6    180.00   0.0  0
 NGI  CONST_31  C23   N7   C11  N6    180.00   0.0  0
 NGI  CONST_32  C21   C22  C14  C13   180.00   0.0  0
 NGI  CONST_33  C16   C15  C14  C13   180.00   0.0  0
 NGI  CONST_34  C18   C17  C16  C15   180.00   0.0  0
 NGI  CONST_35  C22   C21  C17  C18   180.00   0.0  0
 NGI  CONST_36  H8    C8   N2   C5      0.00   0.0  0
 NGI  CONST_37  H21   C21  C22  C14   180.00   0.0  0
 NGI  CONST_38  H16   C16  C15  C14   180.00   0.0  0
 NGI  CONST_39  H22   C22  C14  C15   180.00   0.0  0
 NGI  CONST_40  H15   C15  C16  C17   180.00   0.0  0
 NGI  CONST_41  C12   N6   C11  N5      0.00   0.0  0
 NGI  CONST_42  C12   N6   C11  N7    180.00   0.0  0
 NGI  CONST_43  HN4   N4   C10  N5      0.00   0.0  0
 NGI  CONST_44  HN4A  N4   C10  N5    180.00   0.0  0
 NGI  CONST_45  HN6   N6   C11  N5    180.00   0.0  0
 NGI  CONST_46  C4    C3   N1   C2    180.00   0.0  0
 NGI  CONST_47  HN1   N1   C3   C4      0.00   0.0  0
 NGI  CONST_48  C2    N1   C3   O1      0.00   0.0  0
 NGI  CONST_49  HO5   O5   C20  O6      0.00   0.0  0
 NGI  Var_01    C22   C14  C13  C12   -94.77  30.0  2
 NGI  Var_02    C19   C18  C17  C16    95.38  30.0  2
 NGI  Var_03    C14   C13  C12  N6   -174.05  30.0  2
 NGI  Var_04    C13   C12  N6   C11    76.31  30.0  1
 NGI  Var_05    C20   C19  C18  C17   179.40  30.0  3
 NGI  Var_06    C3    N1   C2   C1     91.73  30.0  1
 NGI  Var_07    C18   C19  C20  O5   -178.56  30.0  3
 NGI  Var_08    H1    C1   C2   N1    179.65  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
 NGI  chir_01  C4  O2  C3  C7  positiv
 NGI  chir_02  C5  O2  N2  C6  negativ
 NGI  chir_03  C6  O3  C5  C7  negativ
 NGI  chir_04  C7  O4  C4  C6  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
 NGI  plan-1  C13   0.020
 NGI  plan-1  C14   0.020
 NGI  plan-1  C15   0.020
 NGI  plan-1  C16   0.020
 NGI  plan-1  C17   0.020
 NGI  plan-1  C18   0.020
 NGI  plan-1  C21   0.020
 NGI  plan-1  C22   0.020
 NGI  plan-1  H15   0.020
 NGI  plan-1  H16   0.020
 NGI  plan-1  H21   0.020
 NGI  plan-1  H22   0.020
 NGI  plan-2  N2    0.020
 NGI  plan-2  N3    0.020
 NGI  plan-2  N4    0.020
 NGI  plan-2  C5    0.020
 NGI  plan-2  N5    0.020
 NGI  plan-2  N6    0.020
 NGI  plan-2  N7    0.020
 NGI  plan-2  C8    0.020
 NGI  plan-2  C9    0.020
 NGI  plan-2  C10   0.020
 NGI  plan-2  C11   0.020
 NGI  plan-2  C23   0.020
 NGI  plan-2  H8    0.020
 NGI  plan-3  N4    0.020
 NGI  plan-3  C10   0.020
 NGI  plan-3  HN4   0.020
 NGI  plan-3  HN4A  0.020
 NGI  plan-4  N6    0.020
 NGI  plan-4  C11   0.020
 NGI  plan-4  C12   0.020
 NGI  plan-4  HN6   0.020
 NGI  plan-5  N1    0.020
 NGI  plan-5  O1    0.020
 NGI  plan-5  C2    0.020
 NGI  plan-5  C3    0.020
 NGI  plan-5  C4    0.020
 NGI  plan-5  HN1   0.020
 NGI  plan-6  O5    0.020
 NGI  plan-6  O6    0.020
 NGI  plan-6  C19   0.020
 NGI  plan-6  C20   0.020
 NGI  plan-6  HO5   0.020

