# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 16:47:08 2020
#   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  64  36  .  2021-08-15  2021-08-15  
;
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  -0.701  -10.7805   0.5174  -1.1347
 NGI  N1    N  NH1    0  -0.626   -8.5117   0.6568  -0.2596
 NGI  O1    O  O      0  -0.483   -7.4015  -0.6307   1.2245
 NGI  C2    C  CH2    0  -0.261   -9.6811  -0.1957  -0.3718
 NGI  N2    N  NR5    0  -0.547   -3.4709  -0.1307   1.0225
 NGI  O2    O  O      0  -0.487   -5.3756   1.1555   1.4153
 NGI  C3    C  C      0   0.527   -7.4578   0.3547   0.5049
 NGI  N3    N  N      0  -0.452   -3.2544  -2.3382   1.2481
 NGI  O3    O  OH1    0  -0.662   -4.1328   3.0828  -0.4817
 NGI  C4    C  CR15   0  -0.066   -6.3082   1.3443   0.3748
 NGI  N4    N  NH2    0  -0.822   -0.4495  -3.5801   1.0770
 NGI  O4    O  OH1    0  -0.653   -6.1185   1.8629  -1.9666
 NGI  C5    C  CR15   0   0.169   -4.0621   1.1943   0.9319
 NGI  N5    N  N      0  -0.530    0.2926  -1.4261   0.7745
 NGI  O5    O  OC    -1  -0.630   12.1760   1.0372  -0.7216
 NGI  C6    C  CR15   0  -0.042   -4.1425   1.6831  -0.5125
 NGI  N6    N  NH1    0  -0.670    1.1071   0.6970   0.5000
 NGI  O6    O  O      0  -0.607   11.5869  -1.1087  -0.8146
 NGI  C7    C  CR15   0  -0.039   -5.5179   1.1506  -0.9256
 NGI  N7    N  N      0  -0.527   -1.1569   0.4847   0.7189
 NGI  C8    C  CR15   0   0.070   -4.0889  -1.3431   1.2227
 NGI  C9    C  CR56   0  -0.049   -2.0219  -1.7625   1.0570
 NGI  C10   C  CR6    0   0.460   -0.7143  -2.2755   0.9727
 NGI  C11   C  CR6    0   0.582    0.0384  -0.1139   0.6666
 NGI  C12   C  CH2    0  -0.227    2.4481   0.2199   0.2615
 NGI  C13   C  CH2    0  -0.550    3.4374   1.3802   0.3076
 NGI  C14   C  CR6    0   0.105    4.8447   0.8972   0.0957
 NGI  C15   C  CR16   0  -0.293    5.3972   0.8217  -1.1802
 NGI  C16   C  CR16   0  -0.297    6.6796   0.3273  -1.3744
 NGI  C17   C  CR6    0   0.122    7.4547  -0.1107  -0.3026
 NGI  C18   C  CH2    0  -0.497    8.8582  -0.6066  -0.5116
 NGI  C19   C  CH2    0  -0.575    9.8754   0.5300  -0.4916
 NGI  C20   C  C      0   0.413   11.3422   0.1078  -0.6959
 NGI  C21   C  CR16   0  -0.300    6.8997  -0.0318   0.9729
 NGI  C22   C  CR16   0  -0.290    5.6176   0.4620   1.1688
 NGI  C23   C  CR56   0   0.500   -2.1356  -0.3885   0.9163
 NGI  H1    H  HCH3   0   0.247  -11.6546  -0.1265  -1.2175
 NGI  H1A   H  HCH3   0   0.237  -11.0831   1.4333  -0.6266
 NGI  H1B   H  HCH3   0   0.234  -10.4615   0.7752  -2.1455
 NGI  HN1   H  HNH1   0   0.402   -8.4559   1.4614  -0.8655
 NGI  H2    H  HCH2   0   0.241  -10.0291  -0.4584   0.6281
 NGI  H2A   H  HCH2   0   0.237   -9.4181  -1.1304  -0.8742
 NGI  HO3   H  HOH1   0   0.454   -4.5666   3.4036  -1.2815
 NGI  H4    H  HCR5   0   0.276   -6.7062   2.3668   0.4073
 NGI  HN4   H  HNH2   0   0.400    0.4971  -3.9141   1.0223
 NGI  HN4A  H  HNH2   0   0.408   -1.1829  -4.2461   1.2422
 NGI  HO4   H  HOH1   0   0.473   -5.8545   1.4741  -2.8068
 NGI  H5    H  HCR5   0   0.284   -3.4545   1.8654   1.5448
 NGI  H6    H  HCR5   0   0.266   -3.3322   1.2772  -1.1294
 NGI  HN6   H  HNH1   0   0.386    0.8976   1.6535   0.2644
 NGI  H7    H  HCR5   0   0.261   -5.4367   0.0824  -1.1622
 NGI  H8    H  HCR5   0   0.299   -5.1576  -1.4184   1.3505
 NGI  H12   H  HCH2   0   0.234    2.7114  -0.5147   1.0243
 NGI  H12A  H  HCH2   0   0.223    2.5263  -0.2920  -0.7051
 NGI  H13   H  HCH2   0   0.250    3.1773   2.1155  -0.4591
 NGI  H13A  H  HCH2   0   0.251    3.3549   1.8833   1.2745
 NGI  H15   H  HCR6   0   0.242    4.8194   1.1541  -2.0355
 NGI  H16   H  HCR6   0   0.240    7.0834   0.2772  -2.3795
 NGI  H18   H  HCH2   0   0.227    9.1070  -1.3346   0.2632
 NGI  H18A  H  HCH2   0   0.227    8.9208  -1.1358  -1.4654
 NGI  H19   H  HCH2   0   0.227    9.6182   1.2693  -1.2582
 NGI  H19A  H  HCH2   0   0.228    9.8031   1.0718   0.4585
 NGI  H21   H  HCR6   0   0.240    7.4766  -0.3650   1.8286
 NGI  H22   H  HCR6   0   0.242    5.2121   0.5104   2.1734

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    1.516  0.020  1.516
 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    1.337  0.020  1.337
 NGI  N1   C2    single    1.452  0.020  1.452
 NGI  N1   HN1   single    0.860  0.020  1.020
 NGI  O1   C3    double    1.222  0.020  1.222
 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    1.400  0.020  1.400
 NGI  O2   C4    single    1.410  0.020  1.410
 NGI  C4   C3    single    1.522  0.020  1.522
 NGI  C9   N3    aromatic  1.374  0.020  1.374
 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    1.397  0.020  1.397
 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  1.332  0.020  1.332
 NGI  N5   C11   aromatic  1.341  0.020  1.341
 NGI  O5   C20   deloc     1.249  0.020  1.249
 NGI  C6   C7    single    1.532  0.020  1.532
 NGI  C6   H6    single    0.970  0.020  1.090
 NGI  C12  N6    single    1.443  0.020  1.443
 NGI  N6   C11   single    1.352  0.020  1.352
 NGI  N6   HN6   single    0.860  0.020  1.020
 NGI  O6   C20   deloc     1.247  0.020  1.247
 NGI  C7   H7    single    0.970  0.020  1.090
 NGI  C11  N7    aromatic  1.338  0.020  1.338
 NGI  N7   C23   aromatic  1.326  0.020  1.326
 NGI  C8   H8    single    0.930  0.020  1.080
 NGI  C10  C9    aromatic  1.407  0.020  1.407
 NGI  C9   C23   aromatic  1.386  0.020  1.386
 NGI  C13  C12   single    1.526  0.020  1.526
 NGI  C12  H12   single    0.970  0.020  1.090
 NGI  C12  H12A  single    0.970  0.020  1.090
 NGI  C14  C13   single    1.503  0.020  1.503
 NGI  C13  H13   single    0.970  0.020  1.090
 NGI  C13  H13A  single    0.970  0.020  1.090
 NGI  C22  C14   aromatic  1.392  0.020  1.392
 NGI  C15  C14   aromatic  1.392  0.020  1.392
 NGI  C16  C15   aromatic  1.388  0.020  1.388
 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    1.503  0.020  1.503
 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    1.540  0.020  1.540
 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  108.33  3.000
 NGI  H1B   C1   H1   107.70  3.000
 NGI  H1A   C1   H1   108.03  3.000
 NGI  H1B   C1   C2   111.42  3.000
 NGI  H1A   C1   C2   111.21  3.000
 NGI  H1    C1   C2   110.02  3.000
 NGI  HN1   N1   C3   118.71  3.000
 NGI  HN1   N1   C2   117.81  3.000
 NGI  C3    N1   C2   123.14  3.000
 NGI  H2A   C2   H2   106.98  3.000
 NGI  H2A   C2   N1   110.12  3.000
 NGI  H2    C2   N1   109.13  3.000
 NGI  H2A   C2   C1   110.20  3.000
 NGI  H2    C2   C1   110.07  3.000
 NGI  N1    C2   C1   110.29  3.000
 NGI  C23   N2   C8   106.54  3.000
 NGI  C8    N2   C5   129.03  3.000
 NGI  C23   N2   C5   124.43  3.000
 NGI  C5    O2   C4   111.23  3.000
 NGI  C4    C3   O1   122.68  3.000
 NGI  C4    C3   N1   113.55  3.000
 NGI  O1    C3   N1   123.75  3.000
 NGI  C9    N3   C8   104.64  3.000
 NGI  HO3   O3   C6   108.12  3.000
 NGI  H4    C4   C7   109.24  3.000
 NGI  H4    C4   C3   109.22  3.000
 NGI  C7    C4   C3   112.30  3.000
 NGI  H4    C4   O2   110.05  3.000
 NGI  C7    C4   O2   105.54  3.000
 NGI  C3    C4   O2   110.45  3.000
 NGI  HN4A  N4   HN4  118.44  3.000
 NGI  HN4A  N4   C10  121.06  3.000
 NGI  HN4   N4   C10  120.47  3.000
 NGI  HO4   O4   C7   109.06  3.000
 NGI  H5    C5   C6   111.29  3.000
 NGI  H5    C5   O2   110.17  3.000
 NGI  C6    C5   O2   106.62  3.000
 NGI  H5    C5   N2   107.37  3.000
 NGI  C6    C5   N2   111.85  3.000
 NGI  O2    C5   N2   109.56  3.000
 NGI  C11   N5   C10  119.51  3.000
 NGI  H6    C6   C7   112.53  3.000
 NGI  H6    C6   C5   112.02  3.000
 NGI  C7    C6   C5   101.02  3.000
 NGI  H6    C6   O3   112.18  3.000
 NGI  C7    C6   O3   111.08  3.000
 NGI  C5    C6   O3   107.39  3.000
 NGI  HN6   N6   C12  117.94  3.000
 NGI  HN6   N6   C11  115.73  3.000
 NGI  C12   N6   C11  123.82  3.000
 NGI  H7    C7   C6   109.28  3.000
 NGI  H7    C7   O4   111.56  3.000
 NGI  C6    C7   O4   114.19  3.000
 NGI  H7    C7   C4   110.11  3.000
 NGI  C6    C7   C4   100.96  3.000
 NGI  O4    C7   C4   110.23  3.000
 NGI  C23   N7   C11  111.75  3.000
 NGI  H8    C8   N3   125.49  3.000
 NGI  H8    C8   N2   121.59  3.000
 NGI  N3    C8   N2   112.92  3.000
 NGI  C23   C9   C10  115.57  3.000
 NGI  C23   C9   N3   110.85  3.000
 NGI  C10   C9   N3   133.57  3.000
 NGI  C9    C10  N5   118.61  3.000
 NGI  C9    C10  N4   122.40  3.000
 NGI  N5    C10  N4   118.99  3.000
 NGI  N7    C11  N6   116.28  3.000
 NGI  N7    C11  N5   127.16  3.000
 NGI  N6    C11  N5   116.55  3.000
 NGI  H12A  C12  H12  106.54  3.000
 NGI  H12A  C12  C13  109.60  3.000
 NGI  H12   C12  C13  109.54  3.000
 NGI  H12A  C12  N6   111.49  3.000
 NGI  H12   C12  N6   109.34  3.000
 NGI  C13   C12  N6   110.25  3.000
 NGI  H13A  C13  H13  107.02  3.000
 NGI  H13A  C13  C14  110.08  3.000
 NGI  H13   C13  C14  109.87  3.000
 NGI  H13A  C13  C12  109.13  3.000
 NGI  H13   C13  C12  109.63  3.000
 NGI  C14   C13  C12  111.01  3.000
 NGI  C22   C14  C15  117.97  3.000
 NGI  C15   C14  C13  121.21  3.000
 NGI  C22   C14  C13  120.77  3.000
 NGI  H15   C15  C16  119.42  3.000
 NGI  H15   C15  C14  119.64  3.000
 NGI  C16   C15  C14  120.94  3.000
 NGI  H16   C16  C17  119.43  3.000
 NGI  H16   C16  C15  119.35  3.000
 NGI  C17   C16  C15  121.22  3.000
 NGI  C21   C17  C18  121.19  3.000
 NGI  C21   C17  C16  117.70  3.000
 NGI  C18   C17  C16  121.08  3.000
 NGI  H18A  C18  H18  106.47  3.000
 NGI  H18A  C18  C19  109.52  3.000
 NGI  H18   C18  C19  109.60  3.000
 NGI  H18A  C18  C17  109.55  3.000
 NGI  H18   C18  C17  109.52  3.000
 NGI  C19   C18  C17  112.02  3.000
 NGI  H19A  C19  H19  104.92  3.000
 NGI  H19A  C19  C20  108.26  3.000
 NGI  H19   C19  C20  108.41  3.000
 NGI  H19A  C19  C18  109.61  3.000
 NGI  H19   C19  C18  109.70  3.000
 NGI  C20   C19  C18  115.41  3.000
 NGI  C19   C20  O6   117.85  3.000
 NGI  C19   C20  O5   115.76  3.000
 NGI  O6    C20  O5   126.39  3.000
 NGI  H21   C21  C22  119.31  3.000
 NGI  H21   C21  C17  119.54  3.000
 NGI  C22   C21  C17  121.15  3.000
 NGI  H22   C22  C21  119.48  3.000
 NGI  H22   C22  C14  119.50  3.000
 NGI  C21   C22  C14  121.02  3.000
 NGI  C9    C23  N7   127.39  3.000
 NGI  C9    C23  N2   105.05  3.000
 NGI  N7    C23  N2   127.56  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  Var_01    C22   C14  C13  C12   -87.29  30.0  3
 NGI  Var_02    C19   C18  C17  C16    86.62  30.0  2
 NGI  Var_03    C14   C13  C12  N6    178.56  30.0  1
 NGI  Var_04    C13   C12  N6   C11  -172.40  30.0  2
 NGI  Var_05    C20   C19  C18  C17   179.87  30.0  3
 NGI  Var_06    C3    N1   C2   C1    171.23  30.0  2
 NGI  Var_07    C18   C19  C20  O5    177.89  30.0  3
 NGI  Var_08    H1    C1   C2   N1    179.91  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

