# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 21:24:30 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc(cc1)[S](=O)(=O)N(Cc2ccc(cc2)C(F)(F)F)[C@H]3CNC[C@@H]3NCc4cc(O)cc(O)c4
#
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
 NK9  NK9  4-({(3S,4S)-4-[(3,5-dihydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide  ligand  66  39  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NK9
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
 NK9  C1    C  CH2   0  -0.305  -0.9552  -3.8701  -0.8719
 NK9  N2    N  NH1   0  -0.607  -1.2876  -3.3833  -2.1971
 NK9  C3    C  CH2   0  -0.286  -0.2993  -2.3589  -2.4880
 NK9  C4    C  CH1   0  -0.059  -0.1456  -1.6007  -1.1584
 NK9  N5    N  NH1   0  -0.597   1.2466  -1.2936  -0.8826
 NK9  C6    C  CH2   0  -0.363   1.7816  -0.2784  -1.7777
 NK9  C7    C  CR6   0   0.143   3.2202  -0.0010  -1.4400
 NK9  C8    C  CR16  0  -0.465   4.2314  -0.7550  -2.0224
 NK9  C9    C  CR6   0   0.382   5.5569  -0.5139  -1.6703
 NK9  O10   O  OH1   0  -0.635   6.5808  -1.2033  -2.2140
 NK9  C11   C  CR16  0  -0.442   5.8727   0.4584  -0.7275
 NK9  C12   C  CR6   0   0.373   4.8542   1.2017  -0.1390
 NK9  O13   O  OH1   0  -0.664   5.2049   2.1305   0.7657
 NK9  C14   C  CR16  0  -0.466   3.5249   0.9770  -0.5033
 NK9  C15   C  CH1   0  -0.123  -0.6987  -2.5793  -0.0936
 NK9  N16   N  N     0  -0.602  -1.8738  -2.0495   0.6056
 NK9  S17   S  S     0   1.390  -1.7696  -1.9569   2.2379
 NK9  O18   O  OS    0  -0.645  -2.9865  -1.3219   2.7243
 NK9  O19   O  OS    0  -0.643  -1.3787  -3.2280   2.8312
 NK9  C20   C  CR6   0  -0.212  -0.4150  -0.8278   2.4770
 NK9  C21   C  CR16  0  -0.209  -0.4234   0.3931   1.8127
 NK9  C22   C  CR16  0  -0.257   0.5958   1.2973   2.0469
 NK9  C23   C  CR6   0  -0.016   1.6063   0.9970   2.9592
 NK9  C24   C  C     0   0.534   2.6931   2.0018   3.1758
 NK9  N25   N  NH2   0  -0.789   3.2890   1.9892   4.3640
 NK9  O26   O  O     0  -0.514   3.0006   2.7899   2.2801
 NK9  C27   C  CR16  0  -0.263   1.6043  -0.2334   3.6067
 NK9  C28   C  CR16  0  -0.227   0.5938  -1.1537   3.3674
 NK9  C29   C  CH2   0  -0.407  -3.1814  -1.9876  -0.0524
 NK9  C30   C  CR6   0   0.125  -3.3964  -0.7001  -0.8073
 NK9  C31   C  CR16  0  -0.272  -3.3877  -0.6888  -2.1962
 NK9  C32   C  CR16  0  -0.268  -3.5529   0.4954  -2.9005
 NK9  C33   C  CR6   0  -0.202  -3.7317   1.6874  -2.2130
 NK9  C34   C  CT    0   1.050  -3.9350   2.9756  -2.9442
 NK9  F35   F  F     0  -0.315  -5.2275   3.3392  -2.9608
 NK9  F36   F  F     0  -0.312  -3.2664   3.9865  -2.3724
 NK9  F37   F  F     0  -0.304  -3.5351   2.9133  -4.2182
 NK9  C38   C  CR16  0  -0.258  -3.7677   1.6854  -0.8212
 NK9  C39   C  CR16  0  -0.300  -3.6053   0.4989  -0.1284
 NK9  H1    H  HCH2  0   0.251  -1.7554  -4.4755  -0.4417
 NK9  H1A   H  HCH2  0   0.235  -0.0371  -4.4742  -0.8495
 NK9  HN2   H  HNH1  0   0.359  -1.2805  -4.1203  -2.8896
 NK9  H3    H  HCH2  0   0.215   0.6796  -2.7776  -2.7652
 NK9  H3A   H  HCH2  0   0.235  -0.6348  -1.7190  -3.3062
 NK9  H4    H  HCH1  0   0.234  -0.7694  -0.6957  -1.1719
 NK9  HN5   H  HNH1  0   0.344   1.3245  -0.9473   0.0675
 NK9  H6    H  HCH2  0   0.249   1.7121  -0.6475  -2.8034
 NK9  H6A   H  HCH2  0   0.218   1.2016   0.6571  -1.7429
 NK9  H8    H  HCR6  0   0.258   3.9888  -1.5199  -2.7526
 NK9  HO10  H  HOH1  0   0.473   6.2455  -1.8576  -2.8368
 NK9  H11   H  HCR6  0   0.263   6.9053   0.6340  -0.4507
 NK9  HO13  H  HOH1  0   0.483   4.4166   2.4756   1.2264
 NK9  H14   H  HCR6  0   0.254   2.7314   1.5700  -0.0646
 NK9  H15   H  HCH1  0   0.282   0.0772  -2.7609   0.6523
 NK9  H21   H  HCR6  0   0.294  -1.2027   0.6345   1.1009
 NK9  H22   H  HCR6  0   0.285   0.5962   2.2448   1.5254
 NK9  HN25  H  HNH2  0   0.426   2.9736   1.4137   5.1264
 NK9  HN2A  H  HNH2  0   0.419   4.0368   2.6367   4.5589
 NK9  H27   H  HCR6  0   0.282   2.3987  -0.5057   4.2889
 NK9  H28   H  HCR6  0   0.294   0.6097  -2.1109   3.8693
 NK9  H29   H  HCH2  0   0.297  -3.2623  -2.8301  -0.7369
 NK9  H29A  H  HCH2  0   0.291  -3.9683  -2.1135   0.6891
 NK9  H31   H  HCR6  0   0.269  -3.2270  -1.6152  -2.7321
 NK9  H32   H  HCR6  0   0.271  -3.5324   0.4700  -3.9815
 NK9  H38   H  HCR6  0   0.274  -3.9246   2.6015  -0.2665
 NK9  H39   H  HCR6  0   0.274  -3.6473   0.5097   0.9535

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
 NK9  C1   N2    single    1.450  0.020  1.450
 NK9  C1   C15   single    1.529  0.020  1.529
 NK9  N2   C3    single    1.453  0.020  1.453
 NK9  C3   C4    single    1.538  0.020  1.538
 NK9  C4   N5    single    1.452  0.020  1.452
 NK9  C4   C15   single    1.548  0.020  1.548
 NK9  N5   C6    single    1.455  0.020  1.455
 NK9  C6   C7    single    1.504  0.020  1.504
 NK9  C7   C8    aromatic  1.389  0.020  1.389
 NK9  C7   C14   aromatic  1.388  0.020  1.388
 NK9  C8   C9    aromatic  1.392  0.020  1.392
 NK9  C9   O10   single    1.349  0.020  1.349
 NK9  C9   C11   aromatic  1.391  0.020  1.391
 NK9  C11  C12   aromatic  1.391  0.020  1.391
 NK9  C12  O13   single    1.343  0.020  1.343
 NK9  C12  C14   aromatic  1.396  0.020  1.396
 NK9  C15  N16   single    1.466  0.020  1.466
 NK9  N16  S17   single    1.638  0.020  1.638
 NK9  N16  C29   single    1.465  0.020  1.465
 NK9  S17  O18   double    1.456  0.020  1.456
 NK9  S17  O19   double    1.456  0.020  1.456
 NK9  S17  C20   single    1.780  0.020  1.780
 NK9  C20  C21   aromatic  1.390  0.020  1.390
 NK9  C20  C28   aromatic  1.385  0.020  1.385
 NK9  C21  C22   aromatic  1.383  0.020  1.383
 NK9  C22  C23   aromatic  1.394  0.020  1.394
 NK9  C23  C24   single    1.496  0.020  1.496
 NK9  C23  C27   aromatic  1.390  0.020  1.390
 NK9  C24  N25   single    1.329  0.020  1.329
 NK9  C24  O26   double    1.232  0.020  1.232
 NK9  C27  C28   aromatic  1.388  0.020  1.388
 NK9  C29  C30   single    1.508  0.020  1.508
 NK9  C30  C31   aromatic  1.389  0.020  1.389
 NK9  C30  C39   aromatic  1.394  0.020  1.394
 NK9  C31  C32   aromatic  1.388  0.020  1.388
 NK9  C32  C33   aromatic  1.388  0.020  1.388
 NK9  C33  C34   single    1.495  0.020  1.495
 NK9  C33  C38   aromatic  1.392  0.020  1.392
 NK9  C34  F35   single    1.343  0.020  1.343
 NK9  C34  F36   single    1.340  0.020  1.340
 NK9  C34  F37   single    1.337  0.020  1.337
 NK9  C38  C39   aromatic  1.383  0.020  1.383
 NK9  C1   H1    single    0.970  0.020  1.090
 NK9  C1   H1A   single    0.970  0.020  1.090
 NK9  N2   HN2   single    0.890  0.020  1.040
 NK9  C3   H3    single    0.970  0.020  1.090
 NK9  C3   H3A   single    0.970  0.020  1.090
 NK9  C4   H4    single    0.970  0.020  1.090
 NK9  N5   HN5   single    0.890  0.020  1.040
 NK9  C6   H6    single    0.970  0.020  1.090
 NK9  C6   H6A   single    0.970  0.020  1.090
 NK9  C8   H8    single    0.930  0.020  1.080
 NK9  O10  HO10  single    0.850  0.020  0.980
 NK9  C11  H11   single    0.930  0.020  1.080
 NK9  O13  HO13  single    0.850  0.020  0.980
 NK9  C14  H14   single    0.930  0.020  1.080
 NK9  C15  H15   single    0.970  0.020  1.090
 NK9  C21  H21   single    0.930  0.020  1.080
 NK9  C22  H22   single    0.930  0.020  1.080
 NK9  N25  HN25  single    0.860  0.020  1.020
 NK9  N25  HN2A  single    0.860  0.020  1.020
 NK9  C27  H27   single    0.930  0.020  1.080
 NK9  C28  H28   single    0.930  0.020  1.080
 NK9  C29  H29   single    0.970  0.020  1.090
 NK9  C29  H29A  single    0.970  0.020  1.090
 NK9  C31  H31   single    0.930  0.020  1.080
 NK9  C32  H32   single    0.930  0.020  1.080
 NK9  C38  H38   single    0.930  0.020  1.080
 NK9  C39  H39   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
 NK9  H1A   C1   H1    107.42  3.000
 NK9  H1A   C1   C15   108.27  3.000
 NK9  H1    C1   C15   112.99  3.000
 NK9  H1A   C1   N2    113.23  3.000
 NK9  H1    C1   N2    112.22  3.000
 NK9  C15   C1   N2    102.72  3.000
 NK9  HN2   N2   C3    111.84  3.000
 NK9  HN2   N2   C1    112.30  3.000
 NK9  C3    N2   C1    105.29  3.000
 NK9  H3A   C3   H3    107.92  3.000
 NK9  H3A   C3   C4    112.94  3.000
 NK9  H3    C3   C4    108.45  3.000
 NK9  H3A   C3   N2    110.75  3.000
 NK9  H3    C3   N2    112.79  3.000
 NK9  C4    C3   N2    104.03  3.000
 NK9  H4    C4   C15   109.03  3.000
 NK9  H4    C4   N5    111.86  3.000
 NK9  C15   C4   N5    110.22  3.000
 NK9  H4    C4   C3    109.78  3.000
 NK9  C15   C4   C3    104.31  3.000
 NK9  N5    C4   C3    111.36  3.000
 NK9  HN5   N5   C6    108.05  3.000
 NK9  HN5   N5   C4    108.89  3.000
 NK9  C6    N5   C4    112.53  3.000
 NK9  H6A   C6   H6    106.45  3.000
 NK9  H6A   C6   C7    109.88  3.000
 NK9  H6    C6   C7    109.52  3.000
 NK9  H6A   C6   N5    112.31  3.000
 NK9  H6    C6   N5    108.57  3.000
 NK9  C7    C6   N5    110.02  3.000
 NK9  C14   C7   C8    120.37  3.000
 NK9  C14   C7   C6    119.45  3.000
 NK9  C8    C7   C6    120.14  3.000
 NK9  H8    C8   C9    120.34  3.000
 NK9  H8    C8   C7    120.13  3.000
 NK9  C9    C8   C7    119.53  3.000
 NK9  C11   C9   O10   117.28  3.000
 NK9  C11   C9   C8    120.57  3.000
 NK9  O10   C9   C8    122.15  3.000
 NK9  HO10  O10  C9    110.09  3.000
 NK9  H11   C11  C12   120.20  3.000
 NK9  H11   C11  C9    120.20  3.000
 NK9  C12   C11  C9    119.61  3.000
 NK9  C14   C12  O13   122.37  3.000
 NK9  C14   C12  C11   120.03  3.000
 NK9  O13   C12  C11   117.59  3.000
 NK9  HO13  O13  C12   110.58  3.000
 NK9  H14   C14  C12   120.24  3.000
 NK9  H14   C14  C7    119.87  3.000
 NK9  C12   C14  C7    119.89  3.000
 NK9  H15   C15  N16   107.70  3.000
 NK9  H15   C15  C4    108.74  3.000
 NK9  N16   C15  C4    112.69  3.000
 NK9  H15   C15  C1    109.06  3.000
 NK9  N16   C15  C1    114.41  3.000
 NK9  C4    C15  C1    104.09  3.000
 NK9  C29   N16  S17   120.12  3.000
 NK9  C29   N16  C15   121.09  3.000
 NK9  S17   N16  C15   116.39  3.000
 NK9  C20   S17  O19   107.14  3.000
 NK9  C20   S17  O18   108.33  3.000
 NK9  O19   S17  O18   117.96  3.000
 NK9  C20   S17  N16   102.60  3.000
 NK9  O19   S17  N16   111.95  3.000
 NK9  O18   S17  N16   107.71  3.000
 NK9  C28   C20  C21   121.23  3.000
 NK9  C28   C20  S17   119.45  3.000
 NK9  C21   C20  S17   119.24  3.000
 NK9  H21   C21  C22   119.75  3.000
 NK9  H21   C21  C20   120.96  3.000
 NK9  C22   C21  C20   119.28  3.000
 NK9  H22   C22  C23   120.26  3.000
 NK9  H22   C22  C21   119.45  3.000
 NK9  C23   C22  C21   120.29  3.000
 NK9  C27   C23  C24   121.88  3.000
 NK9  C27   C23  C22   119.62  3.000
 NK9  C24   C23  C22   118.47  3.000
 NK9  O26   C24  N25   122.96  3.000
 NK9  O26   C24  C23   120.38  3.000
 NK9  N25   C24  C23   116.66  3.000
 NK9  HN2A  N25  HN25  116.97  3.000
 NK9  HN2A  N25  C24   119.94  3.000
 NK9  HN25  N25  C24   122.84  3.000
 NK9  H27   C27  C28   118.46  3.000
 NK9  H27   C27  C23   121.02  3.000
 NK9  C28   C27  C23   120.51  3.000
 NK9  H28   C28  C27   119.78  3.000
 NK9  H28   C28  C20   121.18  3.000
 NK9  C27   C28  C20   119.04  3.000
 NK9  H29A  C29  H29   106.56  3.000
 NK9  H29A  C29  C30   109.69  3.000
 NK9  H29   C29  C30   109.60  3.000
 NK9  H29A  C29  N16   109.53  3.000
 NK9  H29   C29  N16   108.42  3.000
 NK9  C30   C29  N16   112.84  3.000
 NK9  C39   C30  C31   118.75  3.000
 NK9  C39   C30  C29   120.80  3.000
 NK9  C31   C30  C29   120.45  3.000
 NK9  H31   C31  C32   119.80  3.000
 NK9  H31   C31  C30   119.28  3.000
 NK9  C32   C31  C30   120.91  3.000
 NK9  H32   C32  C33   121.19  3.000
 NK9  H32   C32  C31   119.01  3.000
 NK9  C33   C32  C31   119.80  3.000
 NK9  C38   C33  C34   119.12  3.000
 NK9  C38   C33  C32   119.83  3.000
 NK9  C34   C33  C32   121.02  3.000
 NK9  F37   C34  F36   107.01  3.000
 NK9  F37   C34  F35   106.79  3.000
 NK9  F36   C34  F35   106.34  3.000
 NK9  F37   C34  C33   112.66  3.000
 NK9  F36   C34  C33   111.92  3.000
 NK9  F35   C34  C33   111.73  3.000
 NK9  H38   C38  C39   119.10  3.000
 NK9  H38   C38  C33   120.99  3.000
 NK9  C39   C38  C33   119.92  3.000
 NK9  H39   C39  C38   119.16  3.000
 NK9  H39   C39  C30   120.07  3.000
 NK9  C38   C39  C30   120.76  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
 NK9  CONST_01  C11   C9   C8   C7     0.00   0.0  0
 NK9  CONST_02  C11   C12  C14  C7     0.00   0.0  0
 NK9  CONST_03  C12   C14  C7   C8     0.00   0.0  0
 NK9  CONST_04  C12   C11  C9   C8     0.00   0.0  0
 NK9  CONST_05  C14   C7   C8   C9     0.00   0.0  0
 NK9  CONST_06  C14   C12  C11  C9     0.00   0.0  0
 NK9  CONST_07  C23   C22  C21  C20    0.00   0.0  0
 NK9  CONST_08  C23   C27  C28  C20    0.00   0.0  0
 NK9  CONST_09  C27   C28  C20  C21    0.00   0.0  0
 NK9  CONST_10  C27   C23  C22  C21    0.00   0.0  0
 NK9  CONST_11  C28   C20  C21  C22    0.00   0.0  0
 NK9  CONST_12  C28   C27  C23  C22    0.00   0.0  0
 NK9  CONST_13  C33   C32  C31  C30    0.00   0.0  0
 NK9  CONST_14  C33   C38  C39  C30    0.00   0.0  0
 NK9  CONST_15  C38   C39  C30  C31    0.00   0.0  0
 NK9  CONST_16  C38   C33  C32  C31    0.00   0.0  0
 NK9  CONST_17  C39   C30  C31  C32    0.00   0.0  0
 NK9  CONST_18  C39   C38  C33  C32    0.00   0.0  0
 NK9  CONST_19  C9    C8   C7   C6   180.00   0.0  0
 NK9  CONST_20  C12   C14  C7   C6   180.00   0.0  0
 NK9  CONST_21  O10   C9   C8   C7   180.00   0.0  0
 NK9  CONST_22  O13   C12  C14  C7   180.00   0.0  0
 NK9  CONST_23  O13   C12  C11  C9   180.00   0.0  0
 NK9  CONST_24  C12   C11  C9   O10  180.00   0.0  0
 NK9  CONST_25  C22   C21  C20  S17  180.00   0.0  0
 NK9  CONST_26  C27   C28  C20  S17  180.00   0.0  0
 NK9  CONST_27  C24   C23  C22  C21  180.00   0.0  0
 NK9  CONST_28  C28   C27  C23  C24  180.00   0.0  0
 NK9  CONST_29  C32   C31  C30  C29  180.00   0.0  0
 NK9  CONST_30  C38   C39  C30  C29  180.00   0.0  0
 NK9  CONST_31  C34   C33  C32  C31  180.00   0.0  0
 NK9  CONST_32  C39   C38  C33  C34  180.00   0.0  0
 NK9  CONST_33  H14   C14  C7   C8   180.00   0.0  0
 NK9  CONST_34  H11   C11  C9   C8   180.00   0.0  0
 NK9  CONST_35  H8    C8   C9   C11  180.00   0.0  0
 NK9  CONST_36  H22   C22  C21  C20  180.00   0.0  0
 NK9  CONST_37  H27   C27  C28  C20  180.00   0.0  0
 NK9  CONST_38  H28   C28  C20  C21  180.00   0.0  0
 NK9  CONST_39  H21   C21  C22  C23  180.00   0.0  0
 NK9  CONST_40  H32   C32  C31  C30  180.00   0.0  0
 NK9  CONST_41  H38   C38  C39  C30  180.00   0.0  0
 NK9  CONST_42  H39   C39  C30  C31  180.00   0.0  0
 NK9  CONST_43  H31   C31  C32  C33  180.00   0.0  0
 NK9  CONST_44  HN25  N25  C24  C23    0.00   0.0  0
 NK9  CONST_45  HN2A  N25  C24  C23  180.00   0.0  0
 NK9  Var_01    C4    C3   N2   C1   -40.54  30.0  1
 NK9  Var_02    C15   C1   N2   C3    44.98  30.0  1
 NK9  Var_03    C7    C6   N5   C4   179.79  30.0  3
 NK9  Var_04    C8    C7   C6   N5    88.23  30.0  2
 NK9  Var_05    C20   S17  N16  C15   61.76  30.0  3
 NK9  Var_06    C30   C29  N16  C15  -88.81  30.0  3
 NK9  Var_07    C21   C20  S17  N16   51.20  30.0  2
 NK9  Var_08    C31   C30  C29  N16  108.12  30.0  2
 NK9  Var_09    N25   C24  C23  C22  152.68  30.0  2
 NK9  Var_10    F35   C34  C33  C32  101.58  30.0  2

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
 NK9  chir_01  C4   C3   N5  C15  positiv
 NK9  chir_02  C15  N16  C4  C1   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
 NK9  plan-1  C6    0.020
 NK9  plan-1  C7    0.020
 NK9  plan-1  C8    0.020
 NK9  plan-1  C9    0.020
 NK9  plan-1  O10   0.020
 NK9  plan-1  C11   0.020
 NK9  plan-1  C12   0.020
 NK9  plan-1  O13   0.020
 NK9  plan-1  C14   0.020
 NK9  plan-1  H8    0.020
 NK9  plan-1  H11   0.020
 NK9  plan-1  H14   0.020
 NK9  plan-2  S17   0.020
 NK9  plan-2  C20   0.020
 NK9  plan-2  C21   0.020
 NK9  plan-2  C22   0.020
 NK9  plan-2  C23   0.020
 NK9  plan-2  C24   0.020
 NK9  plan-2  C27   0.020
 NK9  plan-2  C28   0.020
 NK9  plan-2  H21   0.020
 NK9  plan-2  H22   0.020
 NK9  plan-2  H27   0.020
 NK9  plan-2  H28   0.020
 NK9  plan-3  C29   0.020
 NK9  plan-3  C30   0.020
 NK9  plan-3  C31   0.020
 NK9  plan-3  C32   0.020
 NK9  plan-3  C33   0.020
 NK9  plan-3  C34   0.020
 NK9  plan-3  C38   0.020
 NK9  plan-3  C39   0.020
 NK9  plan-3  H31   0.020
 NK9  plan-3  H32   0.020
 NK9  plan-3  H38   0.020
 NK9  plan-3  H39   0.020
 NK9  plan-4  C23   0.020
 NK9  plan-4  C24   0.020
 NK9  plan-4  N25   0.020
 NK9  plan-4  O26   0.020
 NK9  plan-4  HN25  0.020
 NK9  plan-4  HN2A  0.020

