# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 06:48:11 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: 4-({(3S,4S)-4-[(3-hydroxybenzyl)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]3NCc4cccc(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
 N4I  N4I  4-({(3S,4S)-4-[(3-hydroxybenzyl)amino]pyrrolidin-3-yl}[4-(trifluoromethyl)benzyl]sulfamoyl)benzamide  ligand  65  38  .  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_N4I
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
 N4I  C1    C  CR15  0  -0.057   0.2410   1.5873   1.2951
 N4I  C2    C  CR15  0  -0.119  -0.3187   2.7654   0.4569
 N4I  C3    C  CH2   0  -0.319  -0.5237   3.8861   1.4811
 N4I  C4    C  CR6   0  -0.012   1.5193  -1.1867  -2.5110
 N4I  N4    N  NR15  0  -0.606  -0.7605   3.1617   2.7157
 N4I  C5    C  CH2   0  -0.295   0.2537   2.1233   2.7340
 N4I  C6    C  CR16  0  -0.370   4.4741   0.5859   0.9188
 N4I  N6    N  NH1   0  -0.599   1.5713   1.2244   0.8470
 N4I  C7    C  CH2   0  -0.337   2.1064   0.0643   1.5392
 N4I  C8    C  CR6   0   0.104   3.4291  -0.3318   0.9431
 N4I  C9    C  CR6   0   0.365   5.6957   0.2465   0.3482
 N4I  O10   O  OH1   0  -0.637   6.6732   1.1782   0.3564
 N4I  C11   C  CR16  0  -0.398   5.8749  -1.0190  -0.2087
 N4I  C12   C  CR16  0  -0.219   4.8282  -1.9266  -0.1889
 N4I  C13   C  CR16  0  -0.337   3.6086  -1.5916   0.3840
 N4I  C14   C  CR16  0  -0.284  -2.9708   0.5707   2.1265
 N4I  C15   C  CR16  0  -0.265  -3.2921  -0.6965   2.5849
 N4I  C16   C  CR6   0  -0.200  -3.8658  -1.6198   1.7189
 N4I  C17   C  CT    0   1.050  -4.2610  -2.9723   2.2200
 N4I  F18   F  F     0  -0.315  -5.5123  -2.9726   2.7077
 N4I  F19   F  F     0  -0.307  -4.2257  -3.9018   1.2581
 N4I  F20   F  F     0  -0.307  -3.4657  -3.3999   3.2075
 N4I  N21   N  N     0  -0.599  -1.5237   2.4333  -0.3085
 N4I  C22   C  CH2   0  -0.412  -2.8400   2.3206   0.3246
 N4I  C23   C  CR6   0   0.125  -3.2057   0.9365   0.8041
 N4I  C24   C  CR16  0  -0.262  -4.1304  -1.2603   0.4030
 N4I  C25   C  CR16  0  -0.306  -3.8038   0.0099  -0.0462
 N4I  C26   C  C     0   0.527   2.3941  -2.3923  -2.7089
 N4I  S27   S  S     0   1.388  -1.3542   2.2959  -1.9309
 N4I  N28   N  NH2   0  -0.818   3.3900  -2.2693  -3.5933
 N4I  O28   O  OS    0  -0.645  -2.6444   1.9009  -2.4757
 N4I  O29   O  OS    0  -0.643  -0.7043   3.4769  -2.4800
 N4I  C30   C  CR6   0  -0.228  -0.2150   0.9450  -2.1401
 N4I  C31   C  CR16  0  -0.198  -0.5781  -0.3188  -1.6918
 N4I  C32   C  CR16  0  -0.261   0.2936  -1.3760  -1.8743
 N4I  O33   O  O     0  -0.475   2.1736  -3.4261  -2.0946
 N4I  C34   C  CR16  0  -0.268   1.8753   0.0910  -2.9293
 N4I  C35   C  CR16  0  -0.235   1.0095   1.1612  -2.7519
 N4I  H1    H  HCR5  0   0.233  -0.4553   0.7382   1.2323
 N4I  H2    H  HCR5  0   0.283   0.4416   3.0882  -0.2561
 N4I  H3    H  HCH2  0   0.237   0.3917   4.4933   1.5094
 N4I  H3A   H  HCH2  0   0.255  -1.3484   4.5554   1.2297
 N4I  HN4   H  HNR5  0   0.360  -0.7038   3.7617   3.5281
 N4I  H5    H  HCH2  0   0.239   0.0200   1.3571   3.4754
 N4I  H5A   H  HCH2  0   0.216   1.2598   2.5112   2.9543
 N4I  H6    H  HCR6  0   0.250   4.3371   1.5751   1.3407
 N4I  HN6   H  HNH1  0   0.350   1.5374   1.0040  -0.1406
 N4I  H7    H  HCH2  0   0.245   2.2414   0.3194   2.5947
 N4I  H7A   H  HCH2  0   0.216   1.4189  -0.7952   1.5127
 N4I  HO10  H  HOH1  0   0.472   7.4624   0.8391  -0.0802
 N4I  H11   H  HCR6  0   0.266   6.8240  -1.2913  -0.6567
 N4I  H12   H  HCR6  0   0.251   4.9652  -2.9050  -0.6307
 N4I  H13   H  HCR6  0   0.244   2.7951  -2.3046   0.3820
 N4I  H14   H  HCR6  0   0.280  -2.5283   1.2916   2.8030
 N4I  H15   H  HCR6  0   0.272  -3.0908  -0.9489   3.6176
 N4I  H22   H  HCH2  0   0.299  -2.8390   3.0013   1.1738
 N4I  H22A  H  HCH2  0   0.289  -3.6016   2.6925  -0.3578
 N4I  H24   H  HCR6  0   0.273  -4.5934  -1.9567  -0.2835
 N4I  H25   H  HCR6  0   0.280  -4.0250   0.2761  -1.0709
 N4I  HN28  H  HNH2  0   0.415   3.5255  -1.4542  -4.1643
 N4I  HN2A  H  HNH2  0   0.409   4.0006  -3.0515  -3.7663
 N4I  H31   H  HCR6  0   0.295  -1.5264  -0.4867  -1.1978
 N4I  H32   H  HCR6  0   0.278   0.0125  -2.3610  -1.5295
 N4I  H34   H  HCR6  0   0.271   2.8346   0.2909  -3.3874
 N4I  H35   H  HCR6  0   0.295   1.3037   2.1479  -3.0801

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
 N4I  C1   C2    single    1.550  0.020  1.550
 N4I  C1   C5    single    1.536  0.020  1.536
 N4I  C1   N6    single    1.450  0.020  1.450
 N4I  C2   C3    single    1.532  0.020  1.532
 N4I  C2   N21   single    1.466  0.020  1.466
 N4I  C3   N4    single    1.451  0.020  1.451
 N4I  C4   C26   single    1.503  0.020  1.503
 N4I  C4   C32   aromatic  1.394  0.020  1.394
 N4I  C4   C34   aromatic  1.391  0.020  1.391
 N4I  N4   C5    single    1.452  0.020  1.452
 N4I  C6   C8    aromatic  1.391  0.020  1.391
 N4I  C6   C9    aromatic  1.390  0.020  1.390
 N4I  N6   C7    single    1.453  0.020  1.453
 N4I  C7   C8    single    1.504  0.020  1.504
 N4I  C8   C13   aromatic  1.390  0.020  1.390
 N4I  C9   O10   single    1.350  0.020  1.350
 N4I  C9   C11   aromatic  1.394  0.020  1.394
 N4I  C11  C12   aromatic  1.385  0.020  1.385
 N4I  C12  C13   aromatic  1.388  0.020  1.388
 N4I  C14  C15   aromatic  1.385  0.020  1.385
 N4I  C14  C23   aromatic  1.392  0.020  1.392
 N4I  C15  C16   aromatic  1.390  0.020  1.390
 N4I  C16  C17   single    1.496  0.020  1.496
 N4I  C16  C24   aromatic  1.390  0.020  1.390
 N4I  C17  F18   single    1.343  0.020  1.343
 N4I  C17  F19   single    1.338  0.020  1.338
 N4I  C17  F20   single    1.338  0.020  1.338
 N4I  N21  C22   single    1.465  0.020  1.465
 N4I  N21  S27   single    1.637  0.020  1.637
 N4I  C22  C23   single    1.510  0.020  1.510
 N4I  C23  C25   aromatic  1.393  0.020  1.393
 N4I  C24  C25   aromatic  1.386  0.020  1.386
 N4I  C26  N28   single    1.338  0.020  1.338
 N4I  C26  O33   double    1.223  0.020  1.223
 N4I  S27  O28   double    1.455  0.020  1.455
 N4I  S27  O29   double    1.456  0.020  1.456
 N4I  S27  C30   single    1.779  0.020  1.779
 N4I  C30  C31   aromatic  1.389  0.020  1.389
 N4I  C30  C35   aromatic  1.386  0.020  1.386
 N4I  C31  C32   aromatic  1.382  0.020  1.382
 N4I  C34  C35   aromatic  1.388  0.020  1.388
 N4I  C1   H1    single    0.970  0.020  1.090
 N4I  C2   H2    single    0.970  0.020  1.090
 N4I  C3   H3    single    0.970  0.020  1.090
 N4I  C3   H3A   single    0.970  0.020  1.090
 N4I  N4   HN4   single    0.890  0.020  1.040
 N4I  C5   H5    single    0.970  0.020  1.090
 N4I  C5   H5A   single    0.970  0.020  1.090
 N4I  C6   H6    single    0.930  0.020  1.080
 N4I  N6   HN6   single    0.890  0.020  1.040
 N4I  C7   H7    single    0.970  0.020  1.090
 N4I  C7   H7A   single    0.970  0.020  1.090
 N4I  O10  HO10  single    0.850  0.020  0.980
 N4I  C11  H11   single    0.930  0.020  1.080
 N4I  C12  H12   single    0.930  0.020  1.080
 N4I  C13  H13   single    0.930  0.020  1.080
 N4I  C14  H14   single    0.930  0.020  1.080
 N4I  C15  H15   single    0.930  0.020  1.080
 N4I  C22  H22   single    0.970  0.020  1.090
 N4I  C22  H22A  single    0.970  0.020  1.090
 N4I  C24  H24   single    0.930  0.020  1.080
 N4I  C25  H25   single    0.930  0.020  1.080
 N4I  N28  HN28  single    0.860  0.020  1.020
 N4I  N28  HN2A  single    0.860  0.020  1.020
 N4I  C31  H31   single    0.930  0.020  1.080
 N4I  C32  H32   single    0.930  0.020  1.080
 N4I  C34  H34   single    0.930  0.020  1.080
 N4I  C35  H35   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
 N4I  H1    C1   N6    111.71  3.000
 N4I  H1    C1   C5    109.16  3.000
 N4I  N6    C1   C5    111.67  3.000
 N4I  H1    C1   C2    109.10  3.000
 N4I  N6    C1   C2    110.76  3.000
 N4I  C5    C1   C2    104.14  3.000
 N4I  H2    C2   N21   107.38  3.000
 N4I  H2    C2   C3    108.28  3.000
 N4I  N21   C2   C3    113.89  3.000
 N4I  H2    C2   C1    109.05  3.000
 N4I  N21   C2   C1    114.01  3.000
 N4I  C3    C2   C1    104.05  3.000
 N4I  H3A   C3   H3    107.25  3.000
 N4I  H3A   C3   N4    112.26  3.000
 N4I  H3    C3   N4    112.95  3.000
 N4I  H3A   C3   C2    113.31  3.000
 N4I  H3    C3   C2    108.06  3.000
 N4I  N4    C3   C2    103.03  3.000
 N4I  C34   C4   C32   119.15  3.000
 N4I  C34   C4   C26   123.26  3.000
 N4I  C32   C4   C26   117.59  3.000
 N4I  HN4   N4   C5    112.03  3.000
 N4I  HN4   N4   C3    112.21  3.000
 N4I  C5    N4   C3    104.70  3.000
 N4I  H5A   C5   H5    107.89  3.000
 N4I  H5A   C5   N4    112.90  3.000
 N4I  H5    C5   N4    111.16  3.000
 N4I  H5A   C5   C1    108.55  3.000
 N4I  H5    C5   C1    112.94  3.000
 N4I  N4    C5   C1    103.42  3.000
 N4I  H6    C6   C9    119.57  3.000
 N4I  H6    C6   C8    120.02  3.000
 N4I  C9    C6   C8    120.41  3.000
 N4I  HN6   N6   C7    107.65  3.000
 N4I  HN6   N6   C1    108.98  3.000
 N4I  C7    N6   C1    112.98  3.000
 N4I  H7A   C7   H7    106.40  3.000
 N4I  H7A   C7   C8    109.52  3.000
 N4I  H7    C7   C8    109.59  3.000
 N4I  H7A   C7   N6    112.45  3.000
 N4I  H7    C7   N6    108.59  3.000
 N4I  C8    C7   N6    110.20  3.000
 N4I  C13   C8   C7    120.78  3.000
 N4I  C13   C8   C6    119.60  3.000
 N4I  C7    C8   C6    119.59  3.000
 N4I  C11   C9   O10   122.39  3.000
 N4I  C11   C9   C6    119.89  3.000
 N4I  O10   C9   C6    117.72  3.000
 N4I  HO10  O10  C9    110.33  3.000
 N4I  H11   C11  C12   120.18  3.000
 N4I  H11   C11  C9    120.36  3.000
 N4I  C12   C11  C9    119.46  3.000
 N4I  H12   C12  C13   119.85  3.000
 N4I  H12   C12  C11   119.39  3.000
 N4I  C13   C12  C11   120.76  3.000
 N4I  H13   C13  C12   120.06  3.000
 N4I  H13   C13  C8    120.06  3.000
 N4I  C12   C13  C8    119.87  3.000
 N4I  H14   C14  C23   119.17  3.000
 N4I  H14   C14  C15   119.80  3.000
 N4I  C23   C14  C15   121.04  3.000
 N4I  H15   C15  C16   121.11  3.000
 N4I  H15   C15  C14   119.08  3.000
 N4I  C16   C15  C14   119.81  3.000
 N4I  C24   C16  C17   120.06  3.000
 N4I  C24   C16  C15   119.79  3.000
 N4I  C17   C16  C15   120.07  3.000
 N4I  F20   C17  F19   107.03  3.000
 N4I  F20   C17  F18   106.60  3.000
 N4I  F19   C17  F18   106.59  3.000
 N4I  F20   C17  C16   112.28  3.000
 N4I  F19   C17  C16   112.36  3.000
 N4I  F18   C17  C16   111.60  3.000
 N4I  S27   N21  C22   120.99  3.000
 N4I  S27   N21  C2    116.84  3.000
 N4I  C22   N21  C2    122.04  3.000
 N4I  H22A  C22  H22   106.04  3.000
 N4I  H22A  C22  C23   110.06  3.000
 N4I  H22   C22  C23   109.01  3.000
 N4I  H22A  C22  N21   109.37  3.000
 N4I  H22   C22  N21   106.75  3.000
 N4I  C23   C22  N21   115.18  3.000
 N4I  C25   C23  C22   121.34  3.000
 N4I  C25   C23  C14   118.53  3.000
 N4I  C22   C23  C14   120.12  3.000
 N4I  H24   C24  C25   119.01  3.000
 N4I  H24   C24  C16   121.05  3.000
 N4I  C25   C24  C16   119.93  3.000
 N4I  H25   C25  C24   118.97  3.000
 N4I  H25   C25  C23   120.17  3.000
 N4I  C24   C25  C23   120.87  3.000
 N4I  O33   C26  N28   122.98  3.000
 N4I  O33   C26  C4    120.48  3.000
 N4I  N28   C26  C4    116.54  3.000
 N4I  C30   S27  O29   106.61  3.000
 N4I  C30   S27  O28   108.52  3.000
 N4I  O29   S27  O28   118.35  3.000
 N4I  C30   S27  N21   104.27  3.000
 N4I  O29   S27  N21   110.61  3.000
 N4I  O28   S27  N21   107.58  3.000
 N4I  HN2A  N28  HN28  116.80  3.000
 N4I  HN2A  N28  C26   119.56  3.000
 N4I  HN28  N28  C26   123.43  3.000
 N4I  C35   C30  C31   121.01  3.000
 N4I  C35   C30  S27   119.95  3.000
 N4I  C31   C30  S27   119.04  3.000
 N4I  H31   C31  C32   119.61  3.000
 N4I  H31   C31  C30   121.15  3.000
 N4I  C32   C31  C30   119.23  3.000
 N4I  H32   C32  C31   119.39  3.000
 N4I  H32   C32  C4    119.87  3.000
 N4I  C31   C32  C4    120.73  3.000
 N4I  H34   C34  C35   117.71  3.000
 N4I  H34   C34  C4    121.61  3.000
 N4I  C35   C34  C4    120.68  3.000
 N4I  H35   C35  C34   119.69  3.000
 N4I  H35   C35  C30   121.13  3.000
 N4I  C34   C35  C30   119.17  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
 N4I  CONST_01  C30   C31  C32  C4     0.00   0.0  0
 N4I  CONST_02  C30   C35  C34  C4     0.00   0.0  0
 N4I  CONST_03  C12   C13  C8   C6     0.00   0.0  0
 N4I  CONST_04  C12   C11  C9   C6     0.00   0.0  0
 N4I  CONST_05  C11   C9   C6   C8     0.00   0.0  0
 N4I  CONST_06  C11   C12  C13  C8     0.00   0.0  0
 N4I  CONST_07  C13   C8   C6   C9     0.00   0.0  0
 N4I  CONST_08  C13   C12  C11  C9     0.00   0.0  0
 N4I  CONST_09  C24   C16  C15  C14    0.00   0.0  0
 N4I  CONST_10  C24   C25  C23  C14    0.00   0.0  0
 N4I  CONST_11  C25   C23  C14  C15    0.00   0.0  0
 N4I  CONST_12  C25   C24  C16  C15    0.00   0.0  0
 N4I  CONST_13  C23   C14  C15  C16    0.00   0.0  0
 N4I  CONST_14  C23   C25  C24  C16    0.00   0.0  0
 N4I  CONST_15  C34   C35  C30  C31    0.00   0.0  0
 N4I  CONST_16  C34   C4   C32  C31    0.00   0.0  0
 N4I  CONST_17  C35   C34  C4   C32    0.00   0.0  0
 N4I  CONST_18  C35   C30  C31  C32    0.00   0.0  0
 N4I  CONST_19  C9    C6   C8   C7   180.00   0.0  0
 N4I  CONST_20  C12   C13  C8   C7   180.00   0.0  0
 N4I  CONST_21  O10   C9   C6   C8   180.00   0.0  0
 N4I  CONST_22  C12   C11  C9   O10  180.00   0.0  0
 N4I  CONST_23  C17   C16  C15  C14  180.00   0.0  0
 N4I  CONST_24  C22   C23  C14  C15  180.00   0.0  0
 N4I  CONST_25  C25   C24  C16  C17  180.00   0.0  0
 N4I  CONST_26  C24   C25  C23  C22  180.00   0.0  0
 N4I  CONST_27  C31   C32  C4   C26  180.00   0.0  0
 N4I  CONST_28  C35   C34  C4   C26  180.00   0.0  0
 N4I  CONST_29  C32   C31  C30  S27  180.00   0.0  0
 N4I  CONST_30  C34   C35  C30  S27  180.00   0.0  0
 N4I  CONST_31  H31   C31  C32  C4   180.00   0.0  0
 N4I  CONST_32  H35   C35  C34  C4   180.00   0.0  0
 N4I  CONST_33  H13   C13  C8   C6   180.00   0.0  0
 N4I  CONST_34  H11   C11  C9   C6   180.00   0.0  0
 N4I  CONST_35  H12   C12  C13  C8   180.00   0.0  0
 N4I  CONST_36  H6    C6   C9   C11  180.00   0.0  0
 N4I  CONST_37  H25   C25  C23  C14  180.00   0.0  0
 N4I  CONST_38  H24   C24  C16  C15  180.00   0.0  0
 N4I  CONST_39  H14   C14  C15  C16  180.00   0.0  0
 N4I  CONST_40  H15   C15  C14  C23  180.00   0.0  0
 N4I  CONST_41  H32   C32  C31  C30  180.00   0.0  0
 N4I  CONST_42  H34   C34  C35  C30  180.00   0.0  0
 N4I  CONST_43  HN28  N28  C26  C4     0.00   0.0  0
 N4I  CONST_44  HN2A  N28  C26  C4   180.00   0.0  0
 N4I  Var_01    C3    N4   C5   C1   -43.66  30.0  1
 N4I  Var_02    C5    N4   C3   C2    45.06  30.0  1
 N4I  Var_03    C8    C7   N6   C1   174.88  30.0  3
 N4I  Var_04    C23   C22  N21  C2   -91.14  30.0  3
 N4I  Var_05    C30   S27  N21  C2    62.13  30.0  3
 N4I  Var_06    N6    C7   C8   C6    58.28  30.0  3
 N4I  Var_07    N21   C22  C23  C14   94.81  30.0  3
 N4I  Var_08    F18   C17  C16  C15   88.15  30.0  2
 N4I  Var_09    C31   C30  S27  N21   62.58  30.0  2
 N4I  Var_10    C32   C4   C26  N28  163.98  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
 N4I  chir_01  C1  C2   C5  N6  positiv
 N4I  chir_02  C2  N21  C1  C3  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
 N4I  plan-1  C4    0.020
 N4I  plan-1  C26   0.020
 N4I  plan-1  S27   0.020
 N4I  plan-1  C30   0.020
 N4I  plan-1  C31   0.020
 N4I  plan-1  C32   0.020
 N4I  plan-1  C34   0.020
 N4I  plan-1  C35   0.020
 N4I  plan-1  H31   0.020
 N4I  plan-1  H32   0.020
 N4I  plan-1  H34   0.020
 N4I  plan-1  H35   0.020
 N4I  plan-2  C6    0.020
 N4I  plan-2  C7    0.020
 N4I  plan-2  C8    0.020
 N4I  plan-2  C9    0.020
 N4I  plan-2  O10   0.020
 N4I  plan-2  C11   0.020
 N4I  plan-2  C12   0.020
 N4I  plan-2  C13   0.020
 N4I  plan-2  H6    0.020
 N4I  plan-2  H11   0.020
 N4I  plan-2  H12   0.020
 N4I  plan-2  H13   0.020
 N4I  plan-3  C14   0.020
 N4I  plan-3  C15   0.020
 N4I  plan-3  C16   0.020
 N4I  plan-3  C17   0.020
 N4I  plan-3  C22   0.020
 N4I  plan-3  C23   0.020
 N4I  plan-3  C24   0.020
 N4I  plan-3  C25   0.020
 N4I  plan-3  H14   0.020
 N4I  plan-3  H15   0.020
 N4I  plan-3  H24   0.020
 N4I  plan-3  H25   0.020
 N4I  plan-4  C4    0.020
 N4I  plan-4  C26   0.020
 N4I  plan-4  N28   0.020
 N4I  plan-4  O33   0.020
 N4I  plan-4  HN28  0.020
 N4I  plan-4  HN2A  0.020

