# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:03:33 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(NC(=O)c2cccc(CC3CCCCC3)n2)c(Nc4cccc(OC(F)(F)F)c4)c1
#
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
 8N4  8N4  '4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-{[3-(trifluoromethoxy)phenyl]amino}benzoic acid'  ligand  62  37  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8N4
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
 8N4  C10  C  CH2    0  -0.429   3.0149   2.5649  -2.2201
 8N4  C13  C  CH2    0  -0.414   2.2264   3.6002   0.4124
 8N4  C17  C  C      0   0.327   0.7759  -3.0515   0.3374
 8N4  C20  C  C      0  -0.112  -1.6280  -4.2932  -0.4512
 8N4  C21  C  C1     0  -0.289  -0.4495  -5.0198  -0.3132
 8N4  C22  C  C1     0  -0.317   0.7387  -4.4222   0.0745
 8N4  C28  C  CR16   0  -0.307  -0.6562  -0.1794  -1.7763
 8N4  C01  C  CR16   0  -0.309   5.4548  -1.9348   1.5005
 8N4  C02  C  CR16   0  -0.139   6.2883  -0.8571   1.7627
 8N4  C03  C  CR16   0  -0.347   5.7574   0.4215   1.7784
 8N4  C04  C  CR6    0   0.277   4.3943   0.5984   1.5413
 8N4  N05  N  N      0  -0.466   3.6075  -0.4403   1.2937
 8N4  C06  C  CR6    0   0.115   4.1160  -1.6649   1.2658
 8N4  C07  C  CH2    0  -0.482   3.7508   1.9545   1.5506
 8N4  C08  C  CH1    0  -0.233   2.9442   2.2567   0.2858
 8N4  C09  C  CH2    0  -0.418   3.8219   2.2452  -0.9654
 8N4  C11  C  CH2    0  -0.425   2.2956   3.9032  -2.0872
 8N4  C12  C  CH2    0  -0.440   1.4191   3.9235  -0.8400
 8N4  C14  C  C      0   0.525   3.1646  -2.7840   0.9468
 8N4  O15  O  O      0  -0.458   3.5352  -3.9455   0.9193
 8N4  N16  N  NH1    0  -0.752   1.9138  -2.3454   0.7021
 8N4  C18  C  C      0   0.186  -0.4099  -2.3092   0.2172
 8N4  C19  C  C1     0  -0.290  -1.5840  -2.9317  -0.1753
 8N4  C23  C  C      0   0.398  -2.9255  -4.9625  -0.8774
 8N4  O24  O  OC    -1  -0.594  -2.8783  -6.1912  -1.0793
 8N4  O25  O  O      0  -0.593  -3.9240  -4.2249  -0.9882
 8N4  N26  N  NH1    0  -0.788  -0.3730  -0.9212   0.5179
 8N4  C27  C  CR6    0   0.379  -0.8162   0.0159  -0.4005
 8N4  C29  C  CR16   0  -0.235  -1.0865   0.7926  -2.6583
 8N4  C30  C  CR16   0  -0.367  -1.6760   1.9772  -2.2288
 8N4  C31  C  CR6    0   0.360  -1.8164   2.1573  -0.8618
 8N4  C32  C  CR16   0  -0.432  -1.4024   1.1984   0.0475
 8N4  O33  O  O2     0  -0.509  -2.3628   3.2786  -0.2605
 8N4  C34  C  CT     0   1.080  -2.8854   4.2975  -0.9455
 8N4  F35  F  F      0  -0.304  -3.9017   3.9331  -1.7296
 8N4  F36  F  F      0  -0.275  -3.3415   5.1723  -0.0620
 8N4  F37  F  F      0  -0.303  -1.9936   4.9223  -1.7180
 8N4  H1   H  HCH2   0   0.223   3.6672   2.5659  -3.0970
 8N4  H2   H  HCH2   0   0.209   2.2733   1.7737  -2.3805
 8N4  H3   H  HCH2   0   0.221   1.5736   3.5909   1.2905
 8N4  H4   H  HCH2   0   0.203   2.9694   4.3896   0.5819
 8N4  H5   H  H      0   0.247  -0.4556  -6.0829  -0.5144
 8N4  H6   H  H      0   0.274   1.6297  -5.0223   0.1630
 8N4  H8   H  HCR6   0   0.273   5.8335  -2.9463   1.4734
 8N4  H9   H  HCR6   0   0.278   7.3431  -1.0140   1.9451
 8N4  H10  H  HCR6   0   0.271   6.3883   1.2797   1.9681
 8N4  H11  H  HCH2   0   0.254   3.0877   2.0170   2.4203
 8N4  H12  H  HCH2   0   0.237   4.5184   2.7211   1.6889
 8N4  H13  H  HCH1   0   0.226   2.1805   1.4768   0.1732
 8N4  H14  H  HCH2   0   0.228   4.3151   1.2758  -1.0771
 8N4  H15  H  HCH2   0   0.204   4.6201   2.9889  -0.8468
 8N4  H16  H  HCH2   0   0.204   3.0369   4.7078  -2.0252
 8N4  H17  H  HCH2   0   0.221   1.6920   4.0993  -2.9770
 8N4  H18  H  HCH2   0   0.231   0.6270   3.1785  -0.9530
 8N4  H19  H  HCH2   0   0.218   0.9259   4.8927  -0.7333
 8N4  H20  H  HNH1   0   0.422   1.7924  -1.3392   0.7840
 8N4  H21  H  H      0   0.252  -2.4855  -2.3380  -0.2641
 8N4  H23  H  HNH1   0   0.397  -0.5963  -0.6999   1.4786
 8N4  H24  H  HCR6   0   0.265  -0.9579   0.6331  -3.7208
 8N4  H25  H  HCR6   0   0.277  -1.9869   2.7040  -2.9636
 8N4  H26  H  HCR6   0   0.279  -1.5404   1.3729   1.1080
 8N4  H7   H  HCR6   0   0.265  -0.1976  -1.0840  -2.1522

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
 8N4  C11  C12  single    1.525  0.020  1.525
 8N4  C11  C10  single    1.525  0.020  1.525
 8N4  C12  C13  single    1.525  0.020  1.525
 8N4  C10  C09  single    1.526  0.020  1.526
 8N4  C13  C08  single    1.528  0.020  1.528
 8N4  F37  C34  single    1.335  0.020  1.335
 8N4  C09  C08  single    1.528  0.020  1.528
 8N4  C08  C07  single    1.530  0.020  1.530
 8N4  C34  F35  single    1.334  0.020  1.334
 8N4  C34  O33  single    1.334  0.020  1.334
 8N4  C34  F36  single    1.324  0.020  1.324
 8N4  C02  C03  aromatic  1.385  0.020  1.385
 8N4  C02  C01  aromatic  1.387  0.020  1.387
 8N4  C03  C04  aromatic  1.395  0.020  1.395
 8N4  C01  C06  aromatic  1.386  0.020  1.386
 8N4  C04  C07  single    1.501  0.020  1.501
 8N4  C04  N05  aromatic  1.326  0.020  1.326
 8N4  O33  C31  single    1.385  0.020  1.385
 8N4  C06  N05  aromatic  1.326  0.020  1.326
 8N4  C06  C14  single    1.503  0.020  1.503
 8N4  O15  C14  double    1.219  0.020  1.219
 8N4  C22  C21  aromatic  1.385  0.020  1.385
 8N4  C22  C17  aromatic  1.396  0.020  1.396
 8N4  C14  N16  single    1.348  0.020  1.348
 8N4  C21  C20  aromatic  1.391  0.020  1.391
 8N4  N16  C17  single    1.388  0.020  1.388
 8N4  O25  C23  deloc     1.246  0.020  1.246
 8N4  C17  C18  aromatic  1.404  0.020  1.404
 8N4  C31  C32  aromatic  1.385  0.020  1.385
 8N4  C31  C30  aromatic  1.386  0.020  1.386
 8N4  C32  C27  aromatic  1.394  0.020  1.394
 8N4  C20  C23  single    1.521  0.020  1.521
 8N4  C20  C19  aromatic  1.390  0.020  1.390
 8N4  C23  O24  deloc     1.246  0.020  1.246
 8N4  C18  C19  aromatic  1.386  0.020  1.386
 8N4  C18  N26  single    1.421  0.020  1.421
 8N4  C30  C29  aromatic  1.391  0.020  1.391
 8N4  C27  N26  single    1.385  0.020  1.385
 8N4  C27  C28  aromatic  1.399  0.020  1.399
 8N4  C29  C28  aromatic  1.381  0.020  1.381
 8N4  C10  H1   single    0.970  0.020  1.090
 8N4  C10  H2   single    0.970  0.020  1.090
 8N4  C13  H3   single    0.970  0.020  1.090
 8N4  C13  H4   single    0.970  0.020  1.090
 8N4  C21  H5   single    0.930  0.020  1.080
 8N4  C22  H6   single    0.930  0.020  1.080
 8N4  C28  H7   single    0.930  0.020  1.080
 8N4  C01  H8   single    0.930  0.020  1.080
 8N4  C02  H9   single    0.930  0.020  1.080
 8N4  C03  H10  single    0.930  0.020  1.080
 8N4  C07  H11  single    0.970  0.020  1.090
 8N4  C07  H12  single    0.970  0.020  1.090
 8N4  C08  H13  single    0.970  0.020  1.090
 8N4  C09  H14  single    0.970  0.020  1.090
 8N4  C09  H15  single    0.970  0.020  1.090
 8N4  C11  H16  single    0.970  0.020  1.090
 8N4  C11  H17  single    0.970  0.020  1.090
 8N4  C12  H18  single    0.970  0.020  1.090
 8N4  C12  H19  single    0.970  0.020  1.090
 8N4  N16  H20  single    0.860  0.020  1.020
 8N4  C19  H21  single    0.930  0.020  1.080
 8N4  N26  H23  single    0.890  0.020  1.040
 8N4  C29  H24  single    0.930  0.020  1.080
 8N4  C30  H25  single    0.930  0.020  1.080
 8N4  C32  H26  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
 8N4  H2   C10  H1   106.68  3.000
 8N4  H2   C10  C11  109.09  3.000
 8N4  H1   C10  C11  110.52  3.000
 8N4  H2   C10  C09  109.09  3.000
 8N4  H1   C10  C09  110.14  3.000
 8N4  C11  C10  C09  111.20  3.000
 8N4  H4   C13  H3   106.62  3.000
 8N4  H4   C13  C12  109.44  3.000
 8N4  H3   C13  C12  110.19  3.000
 8N4  H4   C13  C08  109.10  3.000
 8N4  H3   C13  C08  109.82  3.000
 8N4  C12  C13  C08  111.53  3.000
 8N4  C18  C17  N16  116.49  3.000
 8N4  C18  C17  C22  118.71  3.000
 8N4  N16  C17  C22  124.80  3.000
 8N4  C23  C20  C19  120.91  3.000
 8N4  C19  C20  C21  117.72  3.000
 8N4  C23  C20  C21  121.37  3.000
 8N4  H5   C21  C22  118.73  3.000
 8N4  H5   C21  C20  119.34  3.000
 8N4  C22  C21  C20  121.93  3.000
 8N4  H6   C22  C21  119.46  3.000
 8N4  H6   C22  C17  120.61  3.000
 8N4  C21  C22  C17  119.93  3.000
 8N4  H7   C28  C29  119.92  3.000
 8N4  H7   C28  C27  120.47  3.000
 8N4  C29  C28  C27  119.61  3.000
 8N4  H8   C01  C06  121.11  3.000
 8N4  H8   C01  C02  121.43  3.000
 8N4  C06  C01  C02  117.46  3.000
 8N4  H9   C02  C03  120.39  3.000
 8N4  H9   C02  C01  120.33  3.000
 8N4  C03  C02  C01  119.28  3.000
 8N4  H10  C03  C04  119.94  3.000
 8N4  H10  C03  C02  120.73  3.000
 8N4  C04  C03  C02  119.34  3.000
 8N4  C07  C04  N05  117.02  3.000
 8N4  N05  C04  C03  120.81  3.000
 8N4  C07  C04  C03  122.17  3.000
 8N4  C06  N05  C04  119.97  3.000
 8N4  C14  C06  N05  116.69  3.000
 8N4  C14  C06  C01  120.16  3.000
 8N4  N05  C06  C01  123.14  3.000
 8N4  H12  C07  H11  106.53  3.000
 8N4  H12  C07  C08  109.64  3.000
 8N4  H11  C07  C08  109.02  3.000
 8N4  H12  C07  C04  109.46  3.000
 8N4  H11  C07  C04  108.42  3.000
 8N4  C08  C07  C04  113.53  3.000
 8N4  H13  C08  C09  108.07  3.000
 8N4  H13  C08  C07  108.14  3.000
 8N4  C09  C08  C07  111.87  3.000
 8N4  H13  C08  C13  107.84  3.000
 8N4  C07  C08  C13  110.65  3.000
 8N4  C09  C08  C13  110.13  3.000
 8N4  H15  C09  H14  106.49  3.000
 8N4  H15  C09  C08  108.91  3.000
 8N4  H14  C09  C08  110.44  3.000
 8N4  H15  C09  C10  109.37  3.000
 8N4  H14  C09  C10  109.90  3.000
 8N4  C08  C09  C10  111.58  3.000
 8N4  H17  C11  H16  106.73  3.000
 8N4  H17  C11  C12  110.25  3.000
 8N4  H16  C11  C12  109.44  3.000
 8N4  H17  C11  C10  110.30  3.000
 8N4  H16  C11  C10  109.28  3.000
 8N4  C12  C11  C10  110.74  3.000
 8N4  H19  C12  H18  106.71  3.000
 8N4  H19  C12  C11  110.56  3.000
 8N4  H18  C12  C11  108.84  3.000
 8N4  H19  C12  C13  110.30  3.000
 8N4  H18  C12  C13  108.90  3.000
 8N4  C11  C12  C13  111.39  3.000
 8N4  N16  C14  O15  126.00  3.000
 8N4  N16  C14  C06  112.56  3.000
 8N4  O15  C14  C06  121.43  3.000
 8N4  H20  N16  C14  114.71  3.000
 8N4  H20  N16  C17  115.26  3.000
 8N4  C14  N16  C17  130.02  3.000
 8N4  N26  C18  C19  121.39  3.000
 8N4  N26  C18  C17  118.45  3.000
 8N4  C19  C18  C17  120.15  3.000
 8N4  H21  C19  C18  118.83  3.000
 8N4  H21  C19  C20  119.63  3.000
 8N4  C18  C19  C20  121.54  3.000
 8N4  O25  C23  O24  126.83  3.000
 8N4  O24  C23  C20  116.55  3.000
 8N4  O25  C23  C20  116.61  3.000
 8N4  H23  N26  C27  114.29  3.000
 8N4  H23  N26  C18  114.16  3.000
 8N4  C27  N26  C18  120.82  3.000
 8N4  C32  C27  N26  119.70  3.000
 8N4  N26  C27  C28  121.41  3.000
 8N4  C32  C27  C28  118.86  3.000
 8N4  H24  C29  C30  118.62  3.000
 8N4  H24  C29  C28  119.09  3.000
 8N4  C30  C29  C28  122.29  3.000
 8N4  H25  C30  C31  123.70  3.000
 8N4  H25  C30  C29  119.04  3.000
 8N4  C31  C30  C29  117.26  3.000
 8N4  O33  C31  C32  113.17  3.000
 8N4  C32  C31  C30  121.83  3.000
 8N4  O33  C31  C30  125.00  3.000
 8N4  H26  C32  C31  119.54  3.000
 8N4  H26  C32  C27  120.32  3.000
 8N4  C31  C32  C27  120.14  3.000
 8N4  C34  O33  C31  123.36  3.000
 8N4  F37  C34  F36  107.87  3.000
 8N4  F36  C34  F35  108.06  3.000
 8N4  F37  C34  F35  107.25  3.000
 8N4  F36  C34  O33  107.26  3.000
 8N4  F35  C34  O33  113.04  3.000
 8N4  F37  C34  O33  113.13  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
 8N4  CONST_01  C20  C21  C22  C17     0.00   0.0  0
 8N4  CONST_02  C20  C19  C18  C17     0.00   0.0  0
 8N4  CONST_03  C18  C17  C22  C21     0.00   0.0  0
 8N4  CONST_04  C18  C19  C20  C21     0.00   0.0  0
 8N4  CONST_05  C19  C20  C21  C22     0.00   0.0  0
 8N4  CONST_06  C19  C18  C17  C22     0.00   0.0  0
 8N4  CONST_07  C31  C32  C27  C28     0.00   0.0  0
 8N4  CONST_08  C31  C30  C29  C28     0.00   0.0  0
 8N4  CONST_09  C04  C03  C02  C01     0.00   0.0  0
 8N4  CONST_10  C04  N05  C06  C01     0.00   0.0  0
 8N4  CONST_11  N05  C04  C03  C02     0.00   0.0  0
 8N4  CONST_12  N05  C06  C01  C02     0.00   0.0  0
 8N4  CONST_13  C06  C01  C02  C03     0.00   0.0  0
 8N4  CONST_14  C06  N05  C04  C03     0.00   0.0  0
 8N4  CONST_15  C30  C31  C32  C27     0.00   0.0  0
 8N4  CONST_16  C30  C29  C28  C27     0.00   0.0  0
 8N4  CONST_17  C32  C31  C30  C29     0.00   0.0  0
 8N4  CONST_18  C32  C27  C28  C29     0.00   0.0  0
 8N4  CONST_19  N26  C18  C19  C20   180.00   0.0  0
 8N4  CONST_20  N16  C17  C22  C21   180.00   0.0  0
 8N4  CONST_21  C23  C20  C21  C22   180.00   0.0  0
 8N4  CONST_22  N26  C18  C17  C22   180.00   0.0  0
 8N4  CONST_23  C07  C04  C03  C02   180.00   0.0  0
 8N4  CONST_24  C14  C06  C01  C02   180.00   0.0  0
 8N4  CONST_25  C14  C06  N05  C04   180.00   0.0  0
 8N4  CONST_26  C07  C04  N05  C06   180.00   0.0  0
 8N4  CONST_27  C19  C18  C17  N16   180.00   0.0  0
 8N4  CONST_28  C23  C20  C19  C18   180.00   0.0  0
 8N4  CONST_29  C31  C32  C27  N26   180.00   0.0  0
 8N4  CONST_30  C29  C28  C27  N26   180.00   0.0  0
 8N4  CONST_31  O33  C31  C32  C27   180.00   0.0  0
 8N4  CONST_32  O33  C31  C30  C29   180.00   0.0  0
 8N4  CONST_33  H5   C21  C22  C17   180.00   0.0  0
 8N4  CONST_34  H21  C19  C18  C17   180.00   0.0  0
 8N4  CONST_35  H6   C22  C21  C20   180.00   0.0  0
 8N4  CONST_36  H26  C32  C27  C28   180.00   0.0  0
 8N4  CONST_37  H25  C30  C29  C28   180.00   0.0  0
 8N4  CONST_38  H10  C03  C02  C01   180.00   0.0  0
 8N4  CONST_39  H8   C01  C02  C03   180.00   0.0  0
 8N4  CONST_40  H9   C02  C03  C04   180.00   0.0  0
 8N4  CONST_41  H24  C29  C28  C27   180.00   0.0  0
 8N4  CONST_42  H7   C28  C29  C30   180.00   0.0  0
 8N4  CONST_43  C06  C14  N16  C17   180.00   0.0  0
 8N4  CONST_44  C14  N16  C17  C22     0.00   0.0  0
 8N4  CONST_45  C18  C17  N16  C14   180.00   0.0  0
 8N4  CONST_46  H20  N16  C17  C22   180.00   0.0  0
 8N4  CONST_47  O15  C14  N16  C17     0.00   0.0  0
 8N4  Var_01    C13  C12  C11  C10    55.49  30.0  1
 8N4  Var_02    C11  C12  C13  C08   -56.08  30.0  1
 8N4  Var_03    C11  C10  C09  C08    56.24  30.0  1
 8N4  Var_04    C12  C11  C10  C09   -55.50  30.0  1
 8N4  Var_05    C27  N26  C18  C17   125.70  30.0  2
 8N4  Var_06    C18  N26  C27  C28   -33.85  30.0  2
 8N4  Var_07    C08  C07  C04  C03   127.10  30.0  2
 8N4  Var_08    O25  C23  C20  C21  -179.18  30.0  2
 8N4  Var_09    O15  C14  C06  C01     1.81  30.0  2
 8N4  Var_10    F37  C34  O33  C31   -62.73  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
 8N4  chir_01  C08  C13  C09  C07  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
 8N4  plan-1  C17  0.020
 8N4  plan-1  C20  0.020
 8N4  plan-1  C21  0.020
 8N4  plan-1  C22  0.020
 8N4  plan-1  N16  0.020
 8N4  plan-1  C18  0.020
 8N4  plan-1  C19  0.020
 8N4  plan-1  C23  0.020
 8N4  plan-1  N26  0.020
 8N4  plan-1  H5   0.020
 8N4  plan-1  H6   0.020
 8N4  plan-1  H21  0.020
 8N4  plan-2  C01  0.020
 8N4  plan-2  C02  0.020
 8N4  plan-2  C03  0.020
 8N4  plan-2  C04  0.020
 8N4  plan-2  N05  0.020
 8N4  plan-2  C06  0.020
 8N4  plan-2  C07  0.020
 8N4  plan-2  C14  0.020
 8N4  plan-2  H8   0.020
 8N4  plan-2  H9   0.020
 8N4  plan-2  H10  0.020
 8N4  plan-3  C28  0.020
 8N4  plan-3  N26  0.020
 8N4  plan-3  C27  0.020
 8N4  plan-3  C29  0.020
 8N4  plan-3  C30  0.020
 8N4  plan-3  C31  0.020
 8N4  plan-3  C32  0.020
 8N4  plan-3  O33  0.020
 8N4  plan-3  H24  0.020
 8N4  plan-3  H25  0.020
 8N4  plan-3  H26  0.020
 8N4  plan-3  H7   0.020
 8N4  plan-4  C17  0.020
 8N4  plan-4  C06  0.020
 8N4  plan-4  C14  0.020
 8N4  plan-4  O15  0.020
 8N4  plan-4  N16  0.020
 8N4  plan-4  H20  0.020
 8N4  plan-5  C20  0.020
 8N4  plan-5  C23  0.020
 8N4  plan-5  O24  0.020
 8N4  plan-5  O25  0.020

