# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 22:42:04 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@@H](C)CNC(=O)c1ccccc1OCCCOC
#
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
 C40  C40  N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide  ligand  76  33  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C40
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
 C40  C1    C  CH3   0  -0.397    7.1251  -5.0925  -2.7825
 C40  O2    O  O2    0  -0.486    6.1846  -4.1423  -2.3520
 C40  C3    C  CH2   0  -0.127    6.7809  -3.0511  -1.6978
 C40  C4    C  CH2   0  -0.499    5.6925  -2.0922  -1.2525
 C40  C5    C  CH2   0  -0.180    6.2932  -0.8682  -0.5931
 C40  O6    O  O2    0  -0.460    5.2244  -0.0358  -0.1730
 C40  C7    C  CR6   0   0.388    5.4996   1.1474   0.3963
 C40  C8    C  CR16  0  -0.384    6.7884   1.6316   0.6082
 C40  C9    C  CR16  0  -0.240    6.9755   2.8659   1.2189
 C40  C10   C  CR16  0  -0.275    5.8948   3.6243   1.6368
 C40  C11   C  CR16  0  -0.254    4.6114   3.1324   1.4393
 C40  C12   C  CR6   0  -0.167    4.3994   1.9081   0.8193
 C40  C13   C  C     0   0.514    3.0029   1.4339   0.5660
 C40  O14   O  O     0  -0.482    2.6073   1.1432  -0.5549
 C40  C16   C  CH2   0  -0.283    0.8280   1.0195   1.6069
 C40  N15   N  NH1   0  -0.620    2.2289   1.3770   1.6608
 C40  C18   C  CH3   0  -0.656   -0.0721   3.2865   2.2324
 C40  C17   C  CH1   0  -0.254   -0.0787   2.1784   1.1863
 C40  C19   C  CH2   0  -0.424   -1.5035   1.6955   0.9117
 C40  N21   N  NH2   0  -0.811   -0.9486   0.9787  -1.4318
 C40  C20   C  CH1   0  -0.120   -1.6245   0.6311  -0.1859
 C40  C22   C  CH1   0   0.051   -3.0979   0.3061  -0.4760
 C40  O23   O  OH1   0  -0.670   -3.7314   1.3657  -1.1676
 C40  C24   C  CH2   0  -0.452   -3.2318  -1.0183  -1.2221
 C40  C25   C  CH1   0  -0.365   -4.6606  -1.3931  -1.6275
 C40  C26   C  CH3   0  -0.653   -4.6712  -2.6805  -2.4448
 C40  C27   C  C     0   0.554   -5.5231  -1.5482  -0.3854
 C40  O28   O  O     0  -0.509   -5.4389  -2.5344   0.3377
 C40  N29   N  NH1   0  -0.622   -6.3505  -0.5239  -0.1284
 C40  C31   C  CH2   0  -0.420   -8.6461  -1.0400   0.6446
 C40  C32   C  CH2   0  -0.426   -9.6165  -0.9541   1.8156
 C40  C33   C  CH3   0  -0.661  -11.0022  -1.4795   1.4673
 C40  H1C1  H  HCH3  0   0.204    7.6760  -5.5358  -1.9442
 C40  H1C2  H  HCH3  0   0.234    6.5895  -5.8871  -3.3008
 C40  H1C3  H  HCH3  0   0.203    7.8586  -4.6619  -3.4750
 C40  H3C1  H  HCH2  0   0.199    7.3626  -3.3903  -0.8277
 C40  H3C2  H  HCH2  0   0.198    7.4868  -2.5376  -2.3676
 C40  H4C1  H  HCH2  0   0.241    5.1007  -1.7840  -2.1182
 C40  H4C2  H  HCH2  0   0.242    5.0223  -2.5978  -0.5525
 C40  H5C1  H  HCH2  0   0.227    6.9110  -1.1540   0.2662
 C40  H5C2  H  HCH2  0   0.227    6.9375  -0.3344  -1.3008
 C40  H8    H  HCR6  0   0.285    7.6567   1.0613   0.3075
 C40  H9    H  HCR6  0   0.265    7.9841   3.2285   1.3685
 C40  H10   H  HCR6  0   0.258    6.0450   4.5840   2.1119
 C40  H11   H  HCR6  0   0.262    3.7590   3.7210   1.7575
 C40  H15   H  HNH1  0   0.407    2.6366   1.5924   2.5555
 C40  H161  H  HCH2  0   0.249    0.7214   0.1760   0.9238
 C40  H162  H  HCH2  0   0.249    0.5409   0.6606   2.5974
 C40  H17   H  HCH1  0   0.222    0.3207   2.5915   0.2540
 C40  H181  H  HCH3  0   0.216   -0.4775   2.9336   3.1837
 C40  H182  H  HCH3  0   0.227    0.9362   3.6611   2.4175
 C40  H183  H  HCH3  0   0.230   -0.6782   4.1340   1.9081
 C40  H191  H  HCH2  0   0.216   -1.9436   1.3046   1.8368
 C40  H192  H  HCH2  0   0.225   -2.1111   2.5614   0.6262
 C40  H20   H  HCH1  0   0.229   -1.1755  -0.3000   0.1742
 C40  H212  H  HNH2  0   0.353    0.0520   0.8605  -1.3261
 C40  H22   H  HCH1  0   0.226   -3.6191   0.2317   0.4849
 C40  H23   H  HOH1  0   0.440   -3.3427   1.4053  -2.0494
 C40  H241  H  HCH2  0   0.237   -2.6101  -0.9827  -2.1224
 C40  H242  H  HCH2  0   0.229   -2.8165  -1.8151  -0.5977
 C40  H25   H  HCH1  0   0.243   -5.0676  -0.5927  -2.2505
 C40  H261  H  HCH3  0   0.233   -5.6812  -2.9531  -2.7536
 C40  H262  H  HCH3  0   0.231   -4.0718  -2.5562  -3.3474
 C40  H263  H  HCH3  0   0.224   -4.2552  -3.5139  -1.8789
 C40  H29   H  HNH1  0   0.394   -6.3724   0.2446  -0.7780
 C40  H301  H  HCH2  0   0.237   -6.8347  -1.0376   1.8209
 C40  H302  H  HCH2  0   0.241   -7.3576   0.5556   1.3093
 C40  H311  H  HCH2  0   0.217   -9.0518  -0.4898  -0.2105
 C40  H312  H  HCH2  0   0.220   -8.5436  -2.0813   0.3250
 C40  H321  H  HCH2  0   0.216   -9.2143  -1.5145   2.6652
 C40  H322  H  HCH2  0   0.215   -9.6932   0.0857   2.1480
 C40  H331  H  HCH3  0   0.218  -11.4410  -0.9132   0.6438
 C40  H332  H  HCH3  0   0.217  -10.9625  -2.5266   1.1616
 C40  H333  H  HCH3  0   0.228  -11.6819  -1.4084   2.3168
 C40  H211  H  HNH2  0   0.340   -1.0825   1.9640  -1.6297
 C40  C30   C  CH2   0  -0.282   -7.2689  -0.4838   0.9877

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
 C40  C1   O2    single    1.405  0.020  1.405
 C40  O2   C3    single    1.405  0.020  1.405
 C40  C3   C4    single    1.517  0.020  1.517
 C40  C4   C5    single    1.514  0.020  1.514
 C40  C5   O6    single    1.418  0.020  1.418
 C40  O6   C7    single    1.342  0.020  1.342
 C40  C7   C8    aromatic  1.393  0.020  1.393
 C40  C8   C9    aromatic  1.390  0.020  1.390
 C40  C9   C10   aromatic  1.385  0.020  1.385
 C40  C10  C11   aromatic  1.389  0.020  1.389
 C40  C7   C12   aromatic  1.403  0.020  1.403
 C40  C11  C12   aromatic  1.389  0.020  1.389
 C40  C12  C13   single    1.496  0.020  1.496
 C40  C13  O14   double    1.224  0.020  1.224
 C40  C13  N15   single    1.342  0.020  1.342
 C40  C16  N15   single    1.447  0.020  1.447
 C40  C16  C17   single    1.530  0.020  1.530
 C40  C18  C17   single    1.524  0.020  1.524
 C40  C17  C19   single    1.529  0.020  1.529
 C40  C19  C20   single    1.534  0.020  1.534
 C40  N21  C20   single    1.459  0.020  1.459
 C40  C20  C22   single    1.536  0.020  1.536
 C40  C22  O23   single    1.415  0.020  1.415
 C40  C22  C24   single    1.526  0.020  1.526
 C40  C24  C25   single    1.532  0.020  1.532
 C40  C25  C26   single    1.525  0.020  1.525
 C40  C25  C27   single    1.520  0.020  1.520
 C40  C27  O28   double    1.226  0.020  1.226
 C40  C27  N29   single    1.342  0.020  1.342
 C40  C30  N29   single    1.446  0.020  1.446
 C40  C30  C31   single    1.524  0.020  1.524
 C40  C31  C32   single    1.523  0.020  1.523
 C40  C32  C33   single    1.522  0.020  1.522
 C40  C1   H1C1  single    0.970  0.020  1.090
 C40  C1   H1C2  single    0.970  0.020  1.090
 C40  C1   H1C3  single    0.970  0.020  1.090
 C40  C3   H3C1  single    0.970  0.020  1.090
 C40  C3   H3C2  single    0.970  0.020  1.090
 C40  C4   H4C1  single    0.970  0.020  1.090
 C40  C4   H4C2  single    0.970  0.020  1.090
 C40  C5   H5C1  single    0.970  0.020  1.090
 C40  C5   H5C2  single    0.970  0.020  1.090
 C40  C8   H8    single    0.930  0.020  1.080
 C40  C9   H9    single    0.930  0.020  1.080
 C40  C10  H10   single    0.930  0.020  1.080
 C40  C11  H11   single    0.930  0.020  1.080
 C40  N15  H15   single    0.860  0.020  1.020
 C40  C16  H161  single    0.970  0.020  1.090
 C40  C16  H162  single    0.970  0.020  1.090
 C40  C17  H17   single    0.970  0.020  1.090
 C40  C18  H181  single    0.970  0.020  1.090
 C40  C18  H182  single    0.970  0.020  1.090
 C40  C18  H183  single    0.970  0.020  1.090
 C40  C19  H191  single    0.970  0.020  1.090
 C40  C19  H192  single    0.970  0.020  1.090
 C40  C20  H20   single    0.970  0.020  1.090
 C40  N21  H211  single    0.890  0.020  1.040
 C40  N21  H212  single    0.890  0.020  1.040
 C40  C22  H22   single    0.970  0.020  1.090
 C40  O23  H23   single    0.850  0.020  0.980
 C40  C24  H241  single    0.970  0.020  1.090
 C40  C24  H242  single    0.970  0.020  1.090
 C40  C25  H25   single    0.970  0.020  1.090
 C40  C26  H261  single    0.970  0.020  1.090
 C40  C26  H262  single    0.970  0.020  1.090
 C40  C26  H263  single    0.970  0.020  1.090
 C40  N29  H29   single    0.860  0.020  1.020
 C40  C30  H301  single    0.970  0.020  1.090
 C40  C30  H302  single    0.970  0.020  1.090
 C40  C31  H311  single    0.970  0.020  1.090
 C40  C31  H312  single    0.970  0.020  1.090
 C40  C32  H321  single    0.970  0.020  1.090
 C40  C32  H322  single    0.970  0.020  1.090
 C40  C33  H331  single    0.970  0.020  1.090
 C40  C33  H332  single    0.970  0.020  1.090
 C40  C33  H333  single    0.970  0.020  1.090

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
 C40  H1C3  C1   H1C2  108.35  3.000
 C40  H1C3  C1   H1C1  107.78  3.000
 C40  H1C2  C1   H1C1  108.41  3.000
 C40  H1C3  C1   O2    112.07  3.000
 C40  H1C2  C1   O2    108.06  3.000
 C40  H1C1  C1   O2    112.05  3.000
 C40  C3    O2   C1    112.58  3.000
 C40  H3C2  C3   H3C1  106.63  3.000
 C40  H3C2  C3   C4    110.11  3.000
 C40  H3C1  C3   C4    110.00  3.000
 C40  H3C2  C3   O2    110.57  3.000
 C40  H3C1  C3   O2    110.68  3.000
 C40  C4    C3   O2    108.85  3.000
 C40  H4C2  C4   H4C1  107.79  3.000
 C40  H4C2  C4   C5    109.77  3.000
 C40  H4C1  C4   C5    109.37  3.000
 C40  H4C2  C4   C3    109.59  3.000
 C40  H4C1  C4   C3    109.52  3.000
 C40  C5    C4   C3    110.73  3.000
 C40  H5C2  C5   H5C1  107.57  3.000
 C40  H5C2  C5   O6    110.39  3.000
 C40  H5C1  C5   O6    110.21  3.000
 C40  H5C2  C5   C4    110.22  3.000
 C40  H5C1  C5   C4    110.74  3.000
 C40  O6    C5   C4    107.72  3.000
 C40  C7    O6   C5    119.26  3.000
 C40  C12   C7   C8    119.42  3.000
 C40  C12   C7   O6    116.45  3.000
 C40  C8    C7   O6    124.12  3.000
 C40  H8    C8   C9    118.85  3.000
 C40  H8    C8   C7    121.15  3.000
 C40  C9    C8   C7    120.01  3.000
 C40  H9    C9   C10   120.14  3.000
 C40  H9    C9   C8    118.93  3.000
 C40  C10   C9   C8    120.93  3.000
 C40  H10   C10  C11   120.35  3.000
 C40  H10   C10  C9    120.68  3.000
 C40  C11   C10  C9    118.97  3.000
 C40  H11   C11  C12   119.34  3.000
 C40  H11   C11  C10   119.53  3.000
 C40  C12   C11  C10   121.12  3.000
 C40  C13   C12  C11   119.83  3.000
 C40  C13   C12  C7    120.59  3.000
 C40  C11   C12  C7    119.54  3.000
 C40  N15   C13  O14   123.41  3.000
 C40  N15   C13  C12   114.43  3.000
 C40  O14   C13  C12   122.15  3.000
 C40  H162  C16  H161  106.75  3.000
 C40  H162  C16  C17   110.02  3.000
 C40  H161  C16  C17   110.83  3.000
 C40  H162  C16  N15   107.58  3.000
 C40  H161  C16  N15   108.01  3.000
 C40  C17   C16  N15   113.38  3.000
 C40  H15   N15  C16   118.58  3.000
 C40  H15   N15  C13   118.84  3.000
 C40  C16   N15  C13   122.58  3.000
 C40  H183  C18  H182  107.27  3.000
 C40  H183  C18  H181  107.67  3.000
 C40  H182  C18  H181  107.81  3.000
 C40  H183  C18  C17   111.00  3.000
 C40  H182  C18  C17   111.71  3.000
 C40  H181  C18  C17   111.18  3.000
 C40  H17   C17  C19   107.82  3.000
 C40  H17   C17  C18   107.97  3.000
 C40  C19   C17  C18   110.91  3.000
 C40  H17   C17  C16   107.67  3.000
 C40  C19   C17  C16   111.24  3.000
 C40  C18   C17  C16   111.07  3.000
 C40  H192  C19  H191  106.20  3.000
 C40  H192  C19  C20   108.56  3.000
 C40  H191  C19  C20   108.95  3.000
 C40  H192  C19  C17   108.30  3.000
 C40  H191  C19  C17   109.58  3.000
 C40  C20   C19  C17   114.90  3.000
 C40  H212  N21  H211  105.32  3.000
 C40  H212  N21  C20   109.91  3.000
 C40  H211  N21  C20   109.69  3.000
 C40  H20   C20  C22   105.99  3.000
 C40  H20   C20  N21   107.07  3.000
 C40  C22   C20  N21   109.47  3.000
 C40  H20   C20  C19   108.82  3.000
 C40  C22   C20  C19   110.95  3.000
 C40  N21   C20  C19   114.15  3.000
 C40  H22   C22  C24   109.15  3.000
 C40  H22   C22  O23   105.46  3.000
 C40  C24   C22  O23   111.81  3.000
 C40  H22   C22  C20   107.76  3.000
 C40  C24   C22  C20   111.10  3.000
 C40  O23   C22  C20   111.30  3.000
 C40  H23   O23  C22   107.29  3.000
 C40  H242  C24  H241  106.11  3.000
 C40  H242  C24  C25   109.08  3.000
 C40  H241  C24  C25   108.67  3.000
 C40  H242  C24  C22   108.64  3.000
 C40  H241  C24  C22   108.91  3.000
 C40  C25   C24  C22   115.06  3.000
 C40  H25   C25  C27   109.22  3.000
 C40  H25   C25  C26   108.07  3.000
 C40  C27   C25  C26   110.36  3.000
 C40  H25   C25  C24   108.60  3.000
 C40  C27   C25  C24   109.75  3.000
 C40  C26   C25  C24   110.79  3.000
 C40  H263  C26  H262  107.88  3.000
 C40  H263  C26  H261  108.02  3.000
 C40  H262  C26  H261  107.64  3.000
 C40  H263  C26  C25   111.39  3.000
 C40  H262  C26  C25   110.09  3.000
 C40  H261  C26  C25   111.67  3.000
 C40  N29   C27  O28   122.93  3.000
 C40  N29   C27  C25   115.38  3.000
 C40  O28   C27  C25   121.68  3.000
 C40  H29   N29  C30   117.59  3.000
 C40  H29   N29  C27   118.21  3.000
 C40  C30   N29  C27   124.11  3.000
 C40  H312  C31  H311  106.55  3.000
 C40  H312  C31  C32   109.75  3.000
 C40  H311  C31  C32   109.64  3.000
 C40  H312  C31  C30   109.17  3.000
 C40  H311  C31  C30   109.09  3.000
 C40  C32   C31  C30   112.46  3.000
 C40  H322  C32  H321  106.05  3.000
 C40  H322  C32  C33   109.49  3.000
 C40  H321  C32  C33   109.60  3.000
 C40  H322  C32  C31   109.38  3.000
 C40  H321  C32  C31   109.50  3.000
 C40  C33   C32  C31   112.61  3.000
 C40  H333  C33  H332  107.66  3.000
 C40  H333  C33  H331  107.67  3.000
 C40  H332  C33  H331  107.52  3.000
 C40  H333  C33  C32   111.51  3.000
 C40  H332  C33  C32   111.22  3.000
 C40  H331  C33  C32   111.07  3.000
 C40  H302  C30  H301  106.90  3.000
 C40  H302  C30  C31   109.89  3.000
 C40  H301  C30  C31   110.26  3.000
 C40  H302  C30  N29   107.79  3.000
 C40  H301  C30  N29   108.83  3.000
 C40  C31   C30  N29   112.96  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
 C40  CONST_01  C10   C9   C8   C7      0.00   0.0  0
 C40  CONST_02  C10   C11  C12  C7      0.00   0.0  0
 C40  CONST_03  C11   C12  C7   C8      0.00   0.0  0
 C40  CONST_04  C11   C10  C9   C8      0.00   0.0  0
 C40  CONST_05  C12   C7   C8   C9      0.00   0.0  0
 C40  CONST_06  C12   C11  C10  C9      0.00   0.0  0
 C40  CONST_07  C9    C8   C7   O6    180.00   0.0  0
 C40  CONST_08  C11   C12  C7   O6    180.00   0.0  0
 C40  CONST_09  C13   C12  C7   C8    180.00   0.0  0
 C40  CONST_10  C13   C12  C11  C10   180.00   0.0  0
 C40  CONST_11  H9    C9   C8   C7    180.00   0.0  0
 C40  CONST_12  H11   C11  C12  C7    180.00   0.0  0
 C40  CONST_13  H10   C10  C9   C8    180.00   0.0  0
 C40  CONST_14  H8    C8   C9   C10   180.00   0.0  0
 C40  CONST_15  C16   N15  C13  C12   180.00   0.0  0
 C40  CONST_16  H15   N15  C13  C12     0.00   0.0  0
 C40  CONST_17  C16   N15  C13  O14     0.00   0.0  0
 C40  CONST_18  C30   N29  C27  C25   180.00   0.0  0
 C40  CONST_19  C30   N29  C27  O28     0.00   0.0  0
 C40  CONST_20  H29   N29  C27  C25     0.00   0.0  0
 C40  Var_01    C8    C7   O6   C5      0.13  30.0  2
 C40  Var_02    O14   C13  C12  C7    -54.59  30.0  2
 C40  Var_03    H5C1  C5   O6   C7     61.78  30.0  1
 C40  Var_04    C4    C3   O2   C1   -179.16  30.0  3
 C40  Var_05    C5    C4   C3   O2   -177.57  30.0  3
 C40  Var_06    O6    C5   C4   C3   -178.52  30.0  3
 C40  Var_07    C17   C16  N15  C13   -80.45  30.0  2
 C40  Var_08    C31   C30  N29  C27   -91.26  30.0  1
 C40  Var_09    C33   C32  C31  C30   178.69  30.0  3
 C40  Var_10    C32   C31  C30  N29  -178.29  30.0  3
 C40  Var_11    H1C1  C1   O2   C3     62.18  30.0  3
 C40  Var_12    H331  C33  C32  C31   -59.83  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
 C40  chir_01  C17  C16  C18  C19  positiv
 C40  chir_02  C20  N21  C22  C19  positiv
 C40  chir_03  C22  O23  C20  C24  positiv
 C40  chir_04  C25  C24  C26  C27  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
 C40  plan-1  O6   0.020
 C40  plan-1  C7   0.020
 C40  plan-1  C8   0.020
 C40  plan-1  C9   0.020
 C40  plan-1  C10  0.020
 C40  plan-1  C11  0.020
 C40  plan-1  C12  0.020
 C40  plan-1  C13  0.020
 C40  plan-1  H8   0.020
 C40  plan-1  H9   0.020
 C40  plan-1  H10  0.020
 C40  plan-1  H11  0.020
 C40  plan-2  C12  0.020
 C40  plan-2  C13  0.020
 C40  plan-2  O14  0.020
 C40  plan-2  C16  0.020
 C40  plan-2  N15  0.020
 C40  plan-2  H15  0.020
 C40  plan-3  C25  0.020
 C40  plan-3  C27  0.020
 C40  plan-3  O28  0.020
 C40  plan-3  N29  0.020
 C40  plan-3  H29  0.020
 C40  plan-3  C30  0.020

