# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 12:02:47 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNc1ncc2C=C(C(=O)N(C[C@H]3CC[C@H](N)CC3)c2n1)c4ccc(cc4Cl)c5cncc(C)n5
#
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
 59N  59N  8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one  ligand  66  36  .  2021-08-04  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_59N
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
 59N  N3   N   NH1   0  -0.644   5.6074   2.8878  -0.0982
 59N  C4   C   CR6   0   0.619   4.2897   2.7073   0.0177
 59N  C6   C   CR66  0   0.567   2.4730   1.4387  -0.4649
 59N  C8   C   CR6   0   0.565   0.5392   0.0913  -1.0230
 59N  C10  C   CR6   0  -0.206  -0.2815   0.9870  -0.2161
 59N  C13  C   CR16  0  -0.035   2.3073   3.4245   0.8175
 59N  C15  C   CR6   0   0.175  -1.7159   0.6740  -0.1008
 59N  C17  C   CR16  0  -0.256  -3.5224  -0.7508   0.6747
 59N  C20  C   CR16  0  -0.300  -2.6763   1.5434  -0.6124
 59N  C21  C   CR6   0   0.183  -5.9143  -0.1463   0.2793
 59N  C24  C   CR16  0  -0.119  -8.5258  -0.6287   0.4923
 59N  C26  C   CR16  0  -0.112  -6.4326  -0.9728   1.2775
 59N  C1   C   CH3   0  -0.702   7.8139   3.8755   0.1415
 59N  C2   C   CH2   0  -0.258   6.3422   3.9882   0.4912
 59N  N5   N   N     0  -0.506   3.7731   1.6272  -0.5741
 59N  N7   N   NR6   0  -0.599   1.9078   0.3415  -1.0593
 59N  O9   O   O     0  -0.457   0.0661  -0.8425  -1.6482
 59N  C11  C   CR16  0  -0.175   0.2629   2.0779   0.3648
 59N  C12  C   CR66  0  -0.108   1.6502   2.3367   0.2436
 59N  N14  N   N     0  -0.469   3.5990   3.6279   0.7202
 59N  C16  C   CR6   0  -0.084  -2.1735  -0.4721   0.5470
 59N  C18  C   CR6   0   0.045  -4.4701   0.1286   0.1535
 59N  C19  C   CR16  0  -0.259  -4.0296   1.2810  -0.4938
 59N  N22  N   N     0  -0.398  -6.7280   0.4445  -0.5890
 59N  C23  C   CR6   0   0.199  -8.0320   0.2187  -0.4987
 59N  N25  N   N     0  -0.347  -7.7297  -1.2119   1.3745
 59N  C27  C   CH3   0  -0.722  -8.9326   0.8939  -1.4811
 59N  CL1  CL  CL    0  -0.118  -1.0367  -1.5702   1.2540
 59N  C29  C   CH2   0  -0.301   2.7436  -0.6403  -1.7530
 59N  C30  C   CH1   0  -0.246   2.9826  -1.9073  -0.9331
 59N  C32  C   CH2   0  -0.427   3.8255  -2.8811  -1.7551
 59N  C33  C   CH2   0  -0.426   4.1025  -4.1756  -0.9982
 59N  C34  C   CH1   0  -0.075   4.7632  -3.9135   0.3502
 59N  C36  C   CH2   0  -0.437   3.9195  -2.9332   1.1652
 59N  C37  C   CH2   0  -0.424   3.6538  -1.6341   0.4109
 59N  N38  N   NH2   0  -0.793   5.0311  -5.1769   1.0265
 59N  H1   H   HNH1  0   0.399   6.1153   2.1839  -0.6096
 59N  H2   H   HCR6  0   0.279   1.7342   4.1543   1.3821
 59N  H3   H   HCR6  0   0.277  -3.8245  -1.6634   1.1702
 59N  H4   H   HCR6  0   0.266  -2.3492   2.4418  -1.1201
 59N  H5   H   HCR6  0   0.271  -9.5882  -0.8288   0.5699
 59N  H6   H   HCR6  0   0.271  -5.7950  -1.4357   2.0206
 59N  H7   H   HCH3  0   0.235   8.2421   2.9445   0.5155
 59N  H8   H   HCH3  0   0.236   7.9695   3.9159  -0.9371
 59N  H9   H   HCH3  0   0.247   8.3654   4.7006   0.5893
 59N  H10  H   HCH2  0   0.236   5.9444   4.9384   0.1281
 59N  H11  H   HCH2  0   0.235   6.2134   3.9869   1.5763
 59N  H12  H   HCR6  0   0.278  -0.3498   2.7560   0.9482
 59N  H13  H   HCR6  0   0.262  -4.7487   1.9766  -0.9038
 59N  H14  H   HCH3  0   0.260  -8.8330   1.9776  -1.4103
 59N  H15  H   HCH3  0   0.260  -8.6722   0.6090  -2.5008
 59N  H16  H   HCH3  0   0.250  -9.9758   0.6353  -1.3107
 59N  H17  H   HCH2  0   0.263   2.2583  -0.8912  -2.6954
 59N  H18  H   HCH2  0   0.268   3.6905  -0.1603  -1.9865
 59N  H19  H   HCH1  0   0.228   2.0143  -2.3834  -0.7387
 59N  H20  H   HCH2  0   0.232   3.3235  -3.1047  -2.7006
 59N  H21  H   HCH2  0   0.213   4.7763  -2.4011  -2.0156
 59N  H22  H   HCH2  0   0.207   3.1581  -4.7104  -0.8373
 59N  H23  H   HCH2  0   0.229   4.7377  -4.8330  -1.5972
 59N  H24  H   HCH1  0   0.208   5.7351  -3.4407   0.1576
 59N  H25  H   HCH2  0   0.204   2.9658  -3.4140   1.4163
 59N  H26  H   HCH2  0   0.225   4.4191  -2.7185   2.1147
 59N  H27  H   HCH2  0   0.213   4.5992  -1.1047   0.2479
 59N  H28  H   HCH2  0   0.227   3.0322  -0.9782   1.0264
 59N  H29  H   HNH2  0   0.340   5.4834  -4.9892   1.9140
 59N  H31  H   HNH2  0   0.331   4.1479  -5.6157   1.2658

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
 59N  N14  C13  aromatic  1.311  0.020  1.311
 59N  N14  C4   aromatic  1.348  0.020  1.348
 59N  N3   C4   single    1.335  0.020  1.335
 59N  N3   C2   single    1.449  0.020  1.449
 59N  C13  C12  aromatic  1.394  0.020  1.394
 59N  C4   N5   aromatic  1.336  0.020  1.336
 59N  C2   C1   single    1.517  0.020  1.517
 59N  C12  C6   aromatic  1.409  0.020  1.409
 59N  C12  C11  single    1.416  0.020  1.416
 59N  N5   C6   aromatic  1.318  0.020  1.318
 59N  C6   N7   single    1.370  0.020  1.370
 59N  C11  C10  double    1.350  0.020  1.350
 59N  N7   C8   single    1.392  0.020  1.392
 59N  N7   C29  single    1.464  0.020  1.464
 59N  C10  C8   single    1.458  0.020  1.458
 59N  C10  C15  single    1.473  0.020  1.473
 59N  C8   O9   double    1.219  0.020  1.219
 59N  C29  C30  single    1.528  0.020  1.528
 59N  C30  C32  single    1.528  0.020  1.528
 59N  C30  C37  single    1.527  0.020  1.527
 59N  C15  C20  aromatic  1.393  0.020  1.393
 59N  C15  C16  aromatic  1.394  0.020  1.394
 59N  C20  C19  aromatic  1.384  0.020  1.384
 59N  C32  C33  single    1.525  0.020  1.525
 59N  C33  C34  single    1.524  0.020  1.524
 59N  CL1  C16  single    1.731  0.020  1.731
 59N  C16  C17  aromatic  1.383  0.020  1.383
 59N  C19  C18  aromatic  1.393  0.020  1.393
 59N  C37  C36  single    1.526  0.020  1.526
 59N  C36  C34  single    1.529  0.020  1.529
 59N  C34  N38  single    1.458  0.020  1.458
 59N  C17  C18  aromatic  1.394  0.020  1.394
 59N  C18  C21  single    1.476  0.020  1.476
 59N  C26  C21  aromatic  1.396  0.020  1.396
 59N  C26  N25  aromatic  1.322  0.020  1.322
 59N  C21  N22  aromatic  1.329  0.020  1.329
 59N  N25  C24  aromatic  1.324  0.020  1.324
 59N  N22  C23  aromatic  1.327  0.020  1.327
 59N  C24  C23  aromatic  1.394  0.020  1.394
 59N  C23  C27  single    1.494  0.020  1.494
 59N  N3   H1   single    0.860  0.020  1.020
 59N  C13  H2   single    0.930  0.020  1.080
 59N  C17  H3   single    0.930  0.020  1.080
 59N  C20  H4   single    0.930  0.020  1.080
 59N  C24  H5   single    0.930  0.020  1.080
 59N  C26  H6   single    0.930  0.020  1.080
 59N  C1   H7   single    0.970  0.020  1.090
 59N  C1   H8   single    0.970  0.020  1.090
 59N  C1   H9   single    0.970  0.020  1.090
 59N  C2   H10  single    0.970  0.020  1.090
 59N  C2   H11  single    0.970  0.020  1.090
 59N  C11  H12  single    0.930  0.020  1.080
 59N  C19  H13  single    0.930  0.020  1.080
 59N  C27  H14  single    0.970  0.020  1.090
 59N  C27  H15  single    0.970  0.020  1.090
 59N  C27  H16  single    0.970  0.020  1.090
 59N  C29  H17  single    0.970  0.020  1.090
 59N  C29  H18  single    0.970  0.020  1.090
 59N  C30  H19  single    0.970  0.020  1.090
 59N  C32  H20  single    0.970  0.020  1.090
 59N  C32  H21  single    0.970  0.020  1.090
 59N  C33  H22  single    0.970  0.020  1.090
 59N  C33  H23  single    0.970  0.020  1.090
 59N  C34  H24  single    0.970  0.020  1.090
 59N  C36  H25  single    0.970  0.020  1.090
 59N  C36  H26  single    0.970  0.020  1.090
 59N  C37  H27  single    0.970  0.020  1.090
 59N  C37  H28  single    0.970  0.020  1.090
 59N  N38  H29  single    0.890  0.020  1.040
 59N  N38  H31  single    0.890  0.020  1.040

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
 59N  H1   N3   C2   118.79  3.000
 59N  H1   N3   C4   116.56  3.000
 59N  C2   N3   C4   124.62  3.000
 59N  N14  C4   N5   125.80  3.000
 59N  N5   C4   N3   116.91  3.000
 59N  N14  C4   N3   117.29  3.000
 59N  C12  C6   N7   119.19  3.000
 59N  N7   C6   N5   119.04  3.000
 59N  C12  C6   N5   121.76  3.000
 59N  O9   C8   N7   120.39  3.000
 59N  O9   C8   C10  122.39  3.000
 59N  N7   C8   C10  117.22  3.000
 59N  C11  C10  C15  122.05  3.000
 59N  C15  C10  C8   117.44  3.000
 59N  C11  C10  C8   120.48  3.000
 59N  H2   C13  N14  117.00  3.000
 59N  H2   C13  C12  119.31  3.000
 59N  N14  C13  C12  123.69  3.000
 59N  C16  C15  C20  117.24  3.000
 59N  C16  C15  C10  122.07  3.000
 59N  C20  C15  C10  120.67  3.000
 59N  H3   C17  C18  120.91  3.000
 59N  H3   C17  C16  118.99  3.000
 59N  C18  C17  C16  120.09  3.000
 59N  H4   C20  C19  119.55  3.000
 59N  H4   C20  C15  118.81  3.000
 59N  C19  C20  C15  121.64  3.000
 59N  N22  C21  C18  117.44  3.000
 59N  N22  C21  C26  120.22  3.000
 59N  C18  C21  C26  122.33  3.000
 59N  H5   C24  N25  117.42  3.000
 59N  H5   C24  C23  120.68  3.000
 59N  N25  C24  C23  121.90  3.000
 59N  H6   C26  N25  116.73  3.000
 59N  H6   C26  C21  121.68  3.000
 59N  N25  C26  C21  121.58  3.000
 59N  H9   C1   H8   107.85  3.000
 59N  H9   C1   H7   107.88  3.000
 59N  H8   C1   H7   108.34  3.000
 59N  H9   C1   C2   109.90  3.000
 59N  H8   C1   C2   111.32  3.000
 59N  H7   C1   C2   111.42  3.000
 59N  H11  C2   H10  106.76  3.000
 59N  H11  C2   C1   110.07  3.000
 59N  H10  C2   C1   109.96  3.000
 59N  H11  C2   N3   110.08  3.000
 59N  H10  C2   N3   109.92  3.000
 59N  C1   C2   N3   110.00  3.000
 59N  C6   N5   C4   117.41  3.000
 59N  C29  N7   C8   116.95  3.000
 59N  C29  N7   C6   120.47  3.000
 59N  C8   N7   C6   122.57  3.000
 59N  H12  C11  C12  119.03  3.000
 59N  H12  C11  C10  120.59  3.000
 59N  C12  C11  C10  120.37  3.000
 59N  C11  C12  C13  124.66  3.000
 59N  C11  C12  C6   119.90  3.000
 59N  C13  C12  C6   115.41  3.000
 59N  C13  N14  C4   115.93  3.000
 59N  CL1  C16  C17  118.35  3.000
 59N  C17  C16  C15  121.92  3.000
 59N  CL1  C16  C15  119.72  3.000
 59N  C19  C18  C21  120.21  3.000
 59N  C21  C18  C17  121.06  3.000
 59N  C19  C18  C17  118.73  3.000
 59N  H13  C19  C18  119.87  3.000
 59N  H13  C19  C20  119.73  3.000
 59N  C18  C19  C20  120.39  3.000
 59N  C23  N22  C21  118.81  3.000
 59N  C27  C23  N22  118.09  3.000
 59N  C27  C23  C24  121.91  3.000
 59N  N22  C23  C24  120.00  3.000
 59N  C26  N25  C24  117.48  3.000
 59N  H16  C27  H15  108.26  3.000
 59N  H16  C27  H14  108.27  3.000
 59N  H15  C27  H14  107.37  3.000
 59N  H16  C27  C23  111.56  3.000
 59N  H15  C27  C23  110.66  3.000
 59N  H14  C27  C23  110.57  3.000
 59N  H18  C29  H17  107.69  3.000
 59N  H18  C29  C30  110.19  3.000
 59N  H17  C29  C30  110.05  3.000
 59N  H18  C29  N7   107.64  3.000
 59N  H17  C29  N7   108.06  3.000
 59N  C30  C29  N7   113.03  3.000
 59N  H19  C30  C37  108.05  3.000
 59N  H19  C30  C32  107.81  3.000
 59N  C37  C30  C32  110.18  3.000
 59N  H19  C30  C29  108.49  3.000
 59N  C37  C30  C29  113.12  3.000
 59N  C32  C30  C29  109.03  3.000
 59N  H21  C32  H20  106.39  3.000
 59N  H21  C32  C33  109.40  3.000
 59N  H20  C32  C33  109.81  3.000
 59N  H21  C32  C30  109.10  3.000
 59N  H20  C32  C30  110.01  3.000
 59N  C33  C32  C30  111.98  3.000
 59N  H23  C33  H22  106.70  3.000
 59N  H23  C33  C34  109.66  3.000
 59N  H22  C33  C34  109.10  3.000
 59N  H23  C33  C32  110.13  3.000
 59N  H22  C33  C32  109.28  3.000
 59N  C34  C33  C32  111.83  3.000
 59N  H24  C34  N38  106.98  3.000
 59N  H24  C34  C36  107.82  3.000
 59N  N38  C34  C36  114.19  3.000
 59N  H24  C34  C33  107.61  3.000
 59N  N38  C34  C33  109.94  3.000
 59N  C36  C34  C33  110.04  3.000
 59N  H26  C36  H25  106.52  3.000
 59N  H26  C36  C37  109.97  3.000
 59N  H25  C36  C37  109.57  3.000
 59N  H26  C36  C34  109.66  3.000
 59N  H25  C36  C34  108.71  3.000
 59N  C37  C36  C34  112.24  3.000
 59N  H28  C37  H27  106.53  3.000
 59N  H28  C37  C36  109.36  3.000
 59N  H27  C37  C36  109.56  3.000
 59N  H28  C37  C30  110.66  3.000
 59N  H27  C37  C30  109.56  3.000
 59N  C36  C37  C30  111.06  3.000
 59N  H31  N38  H29  105.19  3.000
 59N  H31  N38  C34  108.91  3.000
 59N  H29  N38  C34  109.13  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
 59N  CONST_01  C12  C13  N14  C4      0.00   0.0  0
 59N  CONST_02  C12  C6   N5   C4      0.00   0.0  0
 59N  CONST_03  N14  C13  C12  C6      0.00   0.0  0
 59N  CONST_04  N14  C4   N5   C6      0.00   0.0  0
 59N  CONST_05  N5   C4   N14  C13     0.00   0.0  0
 59N  CONST_06  N5   C6   C12  C13     0.00   0.0  0
 59N  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 59N  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 59N  CONST_09  C20  C15  C16  C17     0.00   0.0  0
 59N  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 59N  CONST_13  C21  C18  C19  C20   180.00   0.0  0
 59N  CONST_14  C16  C17  C18  C21   180.00   0.0  0
 59N  CONST_15  C24  N25  C26  C21     0.00   0.0  0
 59N  CONST_16  C24  C23  N22  C21     0.00   0.0  0
 59N  CONST_18  C23  N22  C21  C26     0.00   0.0  0
 59N  CONST_19  C23  C24  N25  C26     0.00   0.0  0
 59N  CONST_20  C19  C20  C15  C16     0.00   0.0  0
 59N  CONST_21  C19  C18  C17  C16     0.00   0.0  0
 59N  CONST_22  N25  C26  C21  C18   180.00   0.0  0
 59N  CONST_23  C23  N22  C21  C18   180.00   0.0  0
 59N  CONST_25  N25  C26  C21  N22     0.00   0.0  0
 59N  CONST_26  N25  C24  C23  N22     0.00   0.0  0
 59N  CONST_27  C19  C20  C15  C10   180.00   0.0  0
 59N  CONST_28  C17  C16  C15  C10   180.00   0.0  0
 59N  CONST_29  C10  C8   N7   C6      0.00   0.0  0
 59N  CONST_30  C13  N14  C4   N3    180.00   0.0  0
 59N  CONST_31  C6   N5   C4   N3    180.00   0.0  0
 59N  CONST_32  CL1  C16  C15  C10     0.00   0.0  0
 59N  CONST_33  CL1  C16  C15  C20   180.00   0.0  0
 59N  CONST_34  C27  C23  N22  C21   180.00   0.0  0
 59N  CONST_35  CL1  C16  C17  C18   180.00   0.0  0
 59N  CONST_36  C27  C23  C24  N25   180.00   0.0  0
 59N  CONST_37  O9   C8   N7   C6    180.00   0.0  0
 59N  CONST_38  C29  N7   C8   C10   180.00   0.0  0
 59N  CONST_39  H2   C13  N14  C4    180.00   0.0  0
 59N  CONST_40  H4   C20  C15  C10     0.00   0.0  0
 59N  CONST_41  H13  C19  C20  C15   180.00   0.0  0
 59N  CONST_42  H3   C17  C16  C15   180.00   0.0  0
 59N  CONST_43  H6   C26  N25  C24   180.00   0.0  0
 59N  CONST_44  H5   C24  N25  C26   180.00   0.0  0
 59N  CONST_45  N14  C4   N3   C2      0.00   0.0  0
 59N  CONST_46  N5   C4   N3   C2    180.00   0.0  0
 59N  CONST_47  C29  N7   C8   O9      0.00   0.0  0
 59N  CONST_48  H1   N3   C4   N5      0.00   0.0  0
 59N  Var_01    C20  C15  C10  C8   -115.87  30.0  2
 59N  Var_02    C34  C33  C32  C30   -55.67  30.0  1
 59N  Var_03    C34  C36  C37  C30    56.45  30.0  1
 59N  Var_04    C30  C29  N7   C6    102.26  30.0  3
 59N  Var_05    H14  C27  C23  C24   120.59  30.0  2
 59N  Var_06    C1   C2   N3   C4   -179.51  30.0  3
 59N  Var_07    H7   C1   C2   N3    -60.21  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
 59N  chir_01  C30  C29  C32  C37  negativ
 59N  chir_02  C34  N38  C33  C36  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
 59N  plan-1  C10  0.020
 59N  plan-1  C15  0.020
 59N  plan-1  C17  0.020
 59N  plan-1  C20  0.020
 59N  plan-1  C21  0.020
 59N  plan-1  C16  0.020
 59N  plan-1  C18  0.020
 59N  plan-1  C19  0.020
 59N  plan-1  CL1  0.020
 59N  plan-1  H3   0.020
 59N  plan-1  H4   0.020
 59N  plan-1  H13  0.020
 59N  plan-2  C21  0.020
 59N  plan-2  C24  0.020
 59N  plan-2  C26  0.020
 59N  plan-2  C18  0.020
 59N  plan-2  N22  0.020
 59N  plan-2  C23  0.020
 59N  plan-2  N25  0.020
 59N  plan-2  C27  0.020
 59N  plan-2  H5   0.020
 59N  plan-2  H6   0.020
 59N  plan-3  N3   0.020
 59N  plan-3  C4   0.020
 59N  plan-3  C6   0.020
 59N  plan-3  C8   0.020
 59N  plan-3  C10  0.020
 59N  plan-3  C13  0.020
 59N  plan-3  C15  0.020
 59N  plan-3  N5   0.020
 59N  plan-3  N7   0.020
 59N  plan-3  O9   0.020
 59N  plan-3  C11  0.020
 59N  plan-3  C12  0.020
 59N  plan-3  N14  0.020
 59N  plan-3  C29  0.020
 59N  plan-3  H2   0.020
 59N  plan-3  H12  0.020
 59N  plan-4  N3   0.020
 59N  plan-4  C4   0.020
 59N  plan-4  C2   0.020
 59N  plan-4  H1   0.020

