# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:06:38 2020
#   Inital geometry file: a 168 line input string
#   Ligand name: N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]1CC[C@@H](CC1)NC(=O)c2cc(Oc3ccc(cc3)C(N)=N)cc(Oc4ccc(cc4)C(N)=N)c2
#
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
 NT4  NT4  N-(trans-4-aminocyclohexyl)-3,5-bis(4-carbamimidoylphenoxy)benzamide  ligand  66  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 PERFECT
;

data_comp_NT4
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
 NT4  N1   N  NH1   0  -0.654  -3.4937  -0.7189  -0.1613
 NT4  N3   N  N     0  -0.652   7.4014  -4.8517   0.3153
 NT4  C4   C  CR6   0   0.368   1.1607  -1.2813  -1.0220
 NT4  C5   C  CR16  0  -0.364  -0.1697  -1.5154  -1.3237
 NT4  C6   C  CR6   0  -0.025  -1.1562  -0.7320  -0.7337
 NT4  C7   C  C     0   0.541  -2.5829  -1.0151  -1.0988
 NT4  C8   C  CH1   0  -0.057  -4.9204  -0.9279  -0.3288
 NT4  C10  C  CR6   0   0.337   3.1347  -2.5728  -0.9432
 NT4  C13  C  CR6   0   0.035   1.0336   5.4863   0.0887
 NT4  C15  C  CR16  0  -0.313   1.1060   3.7812   1.8018
 NT4  C17  C  CR16  0  -0.267   5.4341  -3.2454  -0.9304
 NT4  C20  C  CR16  0  -0.307   2.9801  -3.0550   0.3495
 NT4  C21  C  CH2   0  -0.431  -5.3359  -2.3404   0.0812
 NT4  C22  C  CH2   0  -0.435  -6.8423  -2.5372  -0.0475
 NT4  C24  C  CH2   0  -0.446  -7.1938  -0.0932   0.3461
 NT4  O1   O  O     0  -0.487  -2.8631  -1.4836  -2.1936
 NT4  C23  C  CH1   0  -0.074  -7.6229  -1.5035   0.7575
 NT4  N2   N  NH2   0  -0.794  -9.0521  -1.7537   0.6321
 NT4  C25  C  CH2   0  -0.450  -5.6889   0.1140   0.4775
 NT4  C16  C  CR16  0  -0.316   4.3631  -2.6651  -1.5855
 NT4  C18  C  CR6   0   0.038   5.3079  -3.7220   0.3730
 NT4  N4   N  NH2   0  -0.823   6.4319  -4.3635   2.4076
 NT4  C19  C  CR16  0  -0.283   4.0672  -3.6203   0.9984
 NT4  C3   C  CR16  0  -0.368   1.5307  -0.2580  -0.1568
 NT4  C2   C  CR6   0   0.337   0.5348   0.5137   0.4137
 NT4  C1   C  CR16  0  -0.357  -0.8064   0.2912   0.1396
 NT4  O2   O  O2    0  -0.511   0.8922   1.5109   1.2821
 NT4  C9   C  CR6   0   0.361   0.9230   2.7966   0.8340
 NT4  C11  C  CR16  0  -0.326   0.8011   3.1474  -0.5038
 NT4  C12  C  CR16  0  -0.282   0.8551   4.4873  -0.8628
 NT4  C14  C  CR16  0  -0.265   1.1672   5.1084   1.4252
 NT4  H1   H  HNH1  0   0.403  -3.1767  -0.4821   0.7661
 NT4  H2   H  H     0   0.324   8.1601  -5.2176   0.8841
 NT4  H3   H  HCR6  0   0.278  -0.4341  -2.3116  -2.0069
 NT4  H4   H  HCH1  0   0.241  -5.1480  -0.7862  -1.3889
 NT4  H5   H  HCR6  0   0.273   1.1979   3.5024   2.8438
 NT4  H6   H  HCR6  0   0.262   6.3899  -3.3173  -1.4311
 NT4  H7   H  HCR6  0   0.286   2.0226  -3.0104   0.8526
 NT4  H8   H  HCH2  0   0.241  -4.8059  -3.0741  -0.5298
 NT4  H9   H  HCH2  0   0.217  -5.0281  -2.5103   1.1188
 NT4  H10  H  HCH2  0   0.212  -7.1315  -2.4590  -1.1031
 NT4  H11  H  HCH2  0   0.235  -7.1174  -3.5428   0.2779
 NT4  H12  H  HCH2  0   0.212  -7.4996   0.0768  -0.6931
 NT4  H13  H  HCH2  0   0.233  -7.7213   0.6483   0.9521
 NT4  H14  H  HCH1  0   0.212  -7.3657  -1.6393   1.8157
 NT4  H15  H  HNH2  0   0.341  -9.5614  -1.0758   1.1870
 NT4  H16  H  HNH2  0   0.332  -9.3381  -1.5838  -0.3266
 NT4  H18  H  HCH2  0   0.221  -5.4016   0.0360   1.5330
 NT4  H19  H  HCH2  0   0.245  -5.4108   1.1174   0.1475
 NT4  H20  H  HCR6  0   0.274   4.4779  -2.2847  -2.5923
 NT4  H21  H  HNH2  0   0.391   7.2620  -4.6598   2.8961
 NT4  H22  H  HNH2  0   0.395   5.9311  -3.6275   2.8778
 NT4  H23  H  HCR6  0   0.265   3.9176  -4.0072   1.9982
 NT4  H24  H  HCR6  0   0.302   2.5710  -0.0536   0.0646
 NT4  H25  H  HCR6  0   0.280  -1.5519   0.9338   0.5907
 NT4  H26  H  HCR6  0   0.284   0.6776   2.3998  -1.2756
 NT4  H27  H  HCR6  0   0.263   0.7773   4.7334  -1.9141
 NT4  H28  H  HNH2  0   0.393  -0.2729   6.7112  -1.7748
 NT4  H29  H  HNH2  0   0.391   0.4376   8.2341  -1.6857
 NT4  H30  H  H     0   0.323   1.6934   8.6794   0.1467
 NT4  H31  H  HCR6  0   0.260   1.3084   5.8699   2.1800
 NT4  O3   O  O2    0  -0.506   2.0965  -2.0442  -1.6551
 NT4  C27  C  C     0   0.332   1.1088   6.9244  -0.2808
 NT4  C26  C  C     0   0.335   6.4808  -4.3455   1.0428
 NT4  N5   N  NH2   0  -0.822   0.5185   7.2532  -1.4689
 NT4  N6   N  N     0  -0.653   1.7441   7.7233   0.4882

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
 NT4  N6   C27  double    1.278  0.020  1.278
 NT4  C27  C13  single    1.487  0.020  1.487
 NT4  C27  N5   single    1.367  0.020  1.367
 NT4  C12  C13  aromatic  1.391  0.020  1.391
 NT4  C12  C11  aromatic  1.388  0.020  1.388
 NT4  C13  C14  aromatic  1.395  0.020  1.395
 NT4  C11  C9   aromatic  1.388  0.020  1.388
 NT4  C14  C15  aromatic  1.381  0.020  1.381
 NT4  C9   O2   single    1.362  0.020  1.362
 NT4  C9   C15  aromatic  1.393  0.020  1.393
 NT4  O2   C2   single    1.370  0.020  1.370
 NT4  C3   C2   aromatic  1.383  0.020  1.383
 NT4  C3   C4   aromatic  1.390  0.020  1.390
 NT4  O3   C4   single    1.363  0.020  1.363
 NT4  O3   C10  single    1.365  0.020  1.365
 NT4  C2   C1   aromatic  1.387  0.020  1.387
 NT4  C20  C10  aromatic  1.388  0.020  1.388
 NT4  C20  C19  aromatic  1.387  0.020  1.387
 NT4  C4   C5   aromatic  1.384  0.020  1.384
 NT4  C10  C16  aromatic  1.389  0.020  1.389
 NT4  C19  C18  aromatic  1.393  0.020  1.393
 NT4  C1   C6   aromatic  1.390  0.020  1.390
 NT4  C5   C6   aromatic  1.391  0.020  1.391
 NT4  C16  C17  aromatic  1.383  0.020  1.383
 NT4  C18  C17  aromatic  1.394  0.020  1.394
 NT4  C18  C26  single    1.488  0.020  1.488
 NT4  C6   C7   single    1.500  0.020  1.500
 NT4  N3   C26  double    1.278  0.020  1.278
 NT4  C26  N4   single    1.366  0.020  1.366
 NT4  C7   N1   single    1.340  0.020  1.340
 NT4  C7   O1   double    1.223  0.020  1.223
 NT4  N1   C8   single    1.452  0.020  1.452
 NT4  C21  C8   single    1.528  0.020  1.528
 NT4  C21  C22  single    1.525  0.020  1.525
 NT4  C8   C25  single    1.525  0.020  1.525
 NT4  C22  C23  single    1.525  0.020  1.525
 NT4  C25  C24  single    1.525  0.020  1.525
 NT4  C23  C24  single    1.530  0.020  1.530
 NT4  C23  N2   single    1.456  0.020  1.456
 NT4  N1   H1   single    0.860  0.020  1.020
 NT4  N3   H2   single    0.890  0.020  1.040
 NT4  C5   H3   single    0.930  0.020  1.080
 NT4  C8   H4   single    0.970  0.020  1.090
 NT4  C15  H5   single    0.930  0.020  1.080
 NT4  C17  H6   single    0.930  0.020  1.080
 NT4  C20  H7   single    0.930  0.020  1.080
 NT4  C21  H8   single    0.970  0.020  1.090
 NT4  C21  H9   single    0.970  0.020  1.090
 NT4  C22  H10  single    0.970  0.020  1.090
 NT4  C22  H11  single    0.970  0.020  1.090
 NT4  C24  H12  single    0.970  0.020  1.090
 NT4  C24  H13  single    0.970  0.020  1.090
 NT4  C23  H14  single    0.970  0.020  1.090
 NT4  N2   H15  single    0.890  0.020  1.040
 NT4  N2   H16  single    0.890  0.020  1.040
 NT4  C25  H18  single    0.970  0.020  1.090
 NT4  C25  H19  single    0.970  0.020  1.090
 NT4  C16  H20  single    0.930  0.020  1.080
 NT4  N4   H21  single    0.890  0.020  1.040
 NT4  N4   H22  single    0.890  0.020  1.040
 NT4  C19  H23  single    0.930  0.020  1.080
 NT4  C3   H24  single    0.930  0.020  1.080
 NT4  C1   H25  single    0.930  0.020  1.080
 NT4  C11  H26  single    0.930  0.020  1.080
 NT4  C12  H27  single    0.930  0.020  1.080
 NT4  N5   H28  single    0.890  0.020  1.040
 NT4  N5   H29  single    0.890  0.020  1.040
 NT4  N6   H30  single    0.890  0.020  1.040
 NT4  C14  H31  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
 NT4  H1   N1   C8   116.68  3.000
 NT4  H1   N1   C7   118.79  3.000
 NT4  C8   N1   C7   123.74  3.000
 NT4  H2   N3   C26  111.21  3.000
 NT4  C3   C4   O3   121.22  3.000
 NT4  O3   C4   C5   117.64  3.000
 NT4  C3   C4   C5   121.06  3.000
 NT4  H3   C5   C6   120.60  3.000
 NT4  H3   C5   C4   119.80  3.000
 NT4  C6   C5   C4   119.60  3.000
 NT4  C1   C6   C7   122.09  3.000
 NT4  C7   C6   C5   117.72  3.000
 NT4  C1   C6   C5   120.17  3.000
 NT4  O1   C7   C6   120.54  3.000
 NT4  O1   C7   N1   123.71  3.000
 NT4  C6   C7   N1   115.75  3.000
 NT4  H4   C8   C25  108.61  3.000
 NT4  H4   C8   C21  108.86  3.000
 NT4  C25  C8   C21  110.65  3.000
 NT4  H4   C8   N1   107.32  3.000
 NT4  C25  C8   N1   109.63  3.000
 NT4  C21  C8   N1   111.67  3.000
 NT4  C16  C10  O3   117.19  3.000
 NT4  C16  C10  C20  120.39  3.000
 NT4  O3   C10  C20  122.36  3.000
 NT4  C14  C13  C27  119.68  3.000
 NT4  C14  C13  C12  118.23  3.000
 NT4  C27  C13  C12  122.08  3.000
 NT4  H5   C15  C14  120.41  3.000
 NT4  H5   C15  C9   119.87  3.000
 NT4  C14  C15  C9   119.72  3.000
 NT4  H6   C17  C18  119.36  3.000
 NT4  H6   C17  C16  119.54  3.000
 NT4  C18  C17  C16  121.09  3.000
 NT4  H7   C20  C19  119.52  3.000
 NT4  H7   C20  C10  121.12  3.000
 NT4  C19  C20  C10  119.35  3.000
 NT4  H9   C21  H8   106.82  3.000
 NT4  H9   C21  C22  109.72  3.000
 NT4  H8   C21  C22  110.22  3.000
 NT4  H9   C21  C8   108.72  3.000
 NT4  H8   C21  C8   109.81  3.000
 NT4  C22  C21  C8   111.42  3.000
 NT4  H11  C22  H10  106.61  3.000
 NT4  H11  C22  C23  109.75  3.000
 NT4  H10  C22  C23  108.94  3.000
 NT4  H11  C22  C21  110.03  3.000
 NT4  H10  C22  C21  109.41  3.000
 NT4  C23  C22  C21  111.95  3.000
 NT4  H13  C24  H12  106.59  3.000
 NT4  H13  C24  C25  109.65  3.000
 NT4  H12  C24  C25  109.62  3.000
 NT4  H13  C24  C23  109.92  3.000
 NT4  H12  C24  C23  108.63  3.000
 NT4  C25  C24  C23  112.26  3.000
 NT4  H14  C23  N2   106.96  3.000
 NT4  H14  C23  C24  107.91  3.000
 NT4  N2   C23  C24  114.23  3.000
 NT4  H14  C23  C22  107.77  3.000
 NT4  N2   C23  C22  109.90  3.000
 NT4  C24  C23  C22  109.82  3.000
 NT4  H16  N2   H15  105.29  3.000
 NT4  H16  N2   C23  109.22  3.000
 NT4  H15  N2   C23  109.34  3.000
 NT4  H19  C25  H18  106.82  3.000
 NT4  H19  C25  C24  110.49  3.000
 NT4  H18  C25  C24  109.38  3.000
 NT4  H19  C25  C8   109.85  3.000
 NT4  H18  C25  C8   109.16  3.000
 NT4  C24  C25  C8   111.04  3.000
 NT4  H20  C16  C17  120.39  3.000
 NT4  H20  C16  C10  120.04  3.000
 NT4  C17  C16  C10  119.58  3.000
 NT4  C19  C18  C26  122.05  3.000
 NT4  C26  C18  C17  119.54  3.000
 NT4  C19  C18  C17  118.40  3.000
 NT4  H22  N4   H21  113.47  3.000
 NT4  H22  N4   C26  118.35  3.000
 NT4  H21  N4   C26  117.30  3.000
 NT4  H23  C19  C18  120.77  3.000
 NT4  H23  C19  C20  118.01  3.000
 NT4  C18  C19  C20  121.19  3.000
 NT4  H24  C3   C2   120.14  3.000
 NT4  H24  C3   C4   121.45  3.000
 NT4  C2   C3   C4   118.41  3.000
 NT4  O2   C2   C1   119.63  3.000
 NT4  C1   C2   C3   121.69  3.000
 NT4  O2   C2   C3   118.67  3.000
 NT4  H25  C1   C2   119.23  3.000
 NT4  H25  C1   C6   121.70  3.000
 NT4  C2   C1   C6   119.05  3.000
 NT4  C9   O2   C2   118.98  3.000
 NT4  C11  C9   O2   123.61  3.000
 NT4  O2   C9   C15  116.22  3.000
 NT4  C11  C9   C15  120.17  3.000
 NT4  H26  C11  C12  119.15  3.000
 NT4  H26  C11  C9   121.53  3.000
 NT4  C12  C11  C9   119.32  3.000
 NT4  H27  C12  C11  117.89  3.000
 NT4  H27  C12  C13  120.68  3.000
 NT4  C11  C12  C13  121.41  3.000
 NT4  H31  C14  C15  119.48  3.000
 NT4  H31  C14  C13  119.37  3.000
 NT4  C15  C14  C13  121.14  3.000
 NT4  C10  O3   C4   119.77  3.000
 NT4  N6   C27  N5   125.97  3.000
 NT4  N5   C27  C13  115.27  3.000
 NT4  N6   C27  C13  118.70  3.000
 NT4  N4   C26  C18  115.29  3.000
 NT4  N4   C26  N3   126.12  3.000
 NT4  C18  C26  N3   118.53  3.000
 NT4  H29  N5   H28  113.30  3.000
 NT4  H29  N5   C27  117.12  3.000
 NT4  H28  N5   C27  118.29  3.000
 NT4  H30  N6   C27  111.16  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
 NT4  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 NT4  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 NT4  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 NT4  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 NT4  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 NT4  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 NT4  CONST_07  C18  C19  C20  C10     0.00   0.0  0
 NT4  CONST_08  C18  C17  C16  C10     0.00   0.0  0
 NT4  CONST_09  C9   C11  C12  C13     0.00   0.0  0
 NT4  CONST_10  C9   C15  C14  C13     0.00   0.0  0
 NT4  CONST_11  C12  C13  C14  C15     0.00   0.0  0
 NT4  CONST_12  C12  C11  C9   C15     0.00   0.0  0
 NT4  CONST_13  C20  C10  C16  C17     0.00   0.0  0
 NT4  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 NT4  CONST_15  C19  C20  C10  C16     0.00   0.0  0
 NT4  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 NT4  CONST_17  C14  C13  C12  C11     0.00   0.0  0
 NT4  CONST_18  C14  C15  C9   C11     0.00   0.0  0
 NT4  CONST_19  O2   C2   C3   C4    180.00   0.0  0
 NT4  CONST_20  C7   C6   C5   C4    180.00   0.0  0
 NT4  CONST_21  O2   C2   C1   C6    180.00   0.0  0
 NT4  CONST_22  O3   C4   C5   C6    180.00   0.0  0
 NT4  CONST_23  C2   C1   C6   C7    180.00   0.0  0
 NT4  CONST_24  C27  C13  C14  C15   180.00   0.0  0
 NT4  CONST_25  O3   C10  C16  C17   180.00   0.0  0
 NT4  CONST_26  C26  C18  C19  C20   180.00   0.0  0
 NT4  CONST_27  C16  C17  C18  C26   180.00   0.0  0
 NT4  CONST_28  C2   C3   C4   O3    180.00   0.0  0
 NT4  CONST_29  C19  C20  C10  O3    180.00   0.0  0
 NT4  CONST_30  C12  C11  C9   O2    180.00   0.0  0
 NT4  CONST_31  C14  C15  C9   O2    180.00   0.0  0
 NT4  CONST_32  C27  C13  C12  C11   180.00   0.0  0
 NT4  CONST_33  H24  C3   C4   C5    180.00   0.0  0
 NT4  CONST_34  H25  C1   C6   C5    180.00   0.0  0
 NT4  CONST_35  H23  C19  C20  C10   180.00   0.0  0
 NT4  CONST_36  H6   C17  C16  C10   180.00   0.0  0
 NT4  CONST_37  H26  C11  C12  C13   180.00   0.0  0
 NT4  CONST_38  H5   C15  C14  C13   180.00   0.0  0
 NT4  CONST_39  H20  C16  C10  C20   180.00   0.0  0
 NT4  CONST_40  H7   C20  C10  C16   180.00   0.0  0
 NT4  CONST_41  H3   C5   C4   C3    180.00   0.0  0
 NT4  CONST_42  H27  C12  C11  C9    180.00   0.0  0
 NT4  CONST_43  H31  C14  C15  C9    180.00   0.0  0
 NT4  CONST_44  C8   N1   C7   C6    180.00   0.0  0
 NT4  CONST_45  O1   C7   N1   C8      0.00   0.0  0
 NT4  CONST_46  H1   N1   C7   C6      0.00   0.0  0
 NT4  CONST_47  H30  N6   C27  C13   180.00   0.0  0
 NT4  CONST_49  H29  N5   C27  C13   180.00   0.0  0
 NT4  CONST_50  H2   N3   C26  C18   180.00   0.0  0
 NT4  CONST_51  H21  N4   C26  C18   180.00   0.0  0
 NT4  Var_01    C23  C22  C21  C8    -56.05  30.0  1
 NT4  Var_02    C23  C24  C25  C8     56.08  30.0  1
 NT4  Var_03    C20  C10  O3   C4     37.69  30.0  2
 NT4  Var_04    C3   C4   O3   C10    47.75  30.0  2
 NT4  Var_05    C11  C9   O2   C2     -9.68  30.0  3
 NT4  Var_06    C1   C6   C7   N1    -29.81  30.0  2
 NT4  Var_07    C19  C18  C26  N3    154.59  30.0  2
 NT4  Var_08    N6   C27  C13  C12  -154.22  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
 NT4  chir_01  C8   N1  C21  C25  negativ
 NT4  chir_02  C23  N2  C22  C24  negativ

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
 NT4  plan-1  C10  0.020
 NT4  plan-1  C17  0.020
 NT4  plan-1  C20  0.020
 NT4  plan-1  C16  0.020
 NT4  plan-1  C18  0.020
 NT4  plan-1  C19  0.020
 NT4  plan-1  H6   0.020
 NT4  plan-1  H7   0.020
 NT4  plan-1  H20  0.020
 NT4  plan-1  H23  0.020
 NT4  plan-1  O3   0.020
 NT4  plan-1  C26  0.020
 NT4  plan-2  C4   0.020
 NT4  plan-2  C5   0.020
 NT4  plan-2  C6   0.020
 NT4  plan-2  C7   0.020
 NT4  plan-2  C3   0.020
 NT4  plan-2  C2   0.020
 NT4  plan-2  C1   0.020
 NT4  plan-2  O2   0.020
 NT4  plan-2  H3   0.020
 NT4  plan-2  H24  0.020
 NT4  plan-2  H25  0.020
 NT4  plan-2  O3   0.020
 NT4  plan-3  C13  0.020
 NT4  plan-3  C15  0.020
 NT4  plan-3  O2   0.020
 NT4  plan-3  C9   0.020
 NT4  plan-3  C11  0.020
 NT4  plan-3  C12  0.020
 NT4  plan-3  C14  0.020
 NT4  plan-3  H5   0.020
 NT4  plan-3  H26  0.020
 NT4  plan-3  H27  0.020
 NT4  plan-3  H31  0.020
 NT4  plan-3  C27  0.020
 NT4  plan-4  N1   0.020
 NT4  plan-4  C6   0.020
 NT4  plan-4  C7   0.020
 NT4  plan-4  C8   0.020
 NT4  plan-4  O1   0.020
 NT4  plan-4  H1   0.020
 NT4  plan-5  C13  0.020
 NT4  plan-5  H28  0.020
 NT4  plan-5  H29  0.020
 NT4  plan-5  H30  0.020
 NT4  plan-5  C27  0.020
 NT4  plan-5  N5   0.020
 NT4  plan-5  N6   0.020
 NT4  plan-6  N3   0.020
 NT4  plan-6  C18  0.020
 NT4  plan-6  N4   0.020
 NT4  plan-6  H2   0.020
 NT4  plan-6  H21  0.020
 NT4  plan-6  H22  0.020
 NT4  plan-6  C26  0.020

