# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 19:08:35 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)NCCCCNC(=O)OCc2scnc2
#
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
 1RD  1RD  N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-N-(4-{[(1,3-thiazol-5-ylmethoxy)carbonyl]amino}butyl)-L-valinamide  ligand  71  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1RD
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
 1RD  O23  O  O     0  -0.520   5.6993   1.6125   2.4355
 1RD  C22  C  C     0   0.765   5.8482   1.1679   1.3153
 1RD  O24  O  O2    0  -0.485   6.9690   1.3307   0.5939
 1RD  C25  C  CH2   0  -0.217   8.0384   2.0341   1.2221
 1RD  C26  C  CR5   0  -0.251   9.1804   2.0413   0.2733
 1RD  S30  S  S2    0   0.232   9.9090   0.5987  -0.3170
 1RD  C29  C  CR15  0  -0.210  11.0222   1.5521  -1.2120
 1RD  N28  N  N     0  -0.355  10.8739   2.8304  -1.0848
 1RD  C27  C  CR15  0  -0.031   9.8329   3.1130  -0.2498
 1RD  N21  N  NH1   0  -0.670   4.9312   0.4733   0.6271
 1RD  C20  C  CH2   0  -0.237   3.6614   0.0890   1.2065
 1RD  C19  C  CH2   0  -0.469   2.7171  -0.4089   0.1246
 1RD  C18  C  CH2   0  -0.481   1.3930  -0.8781   0.7084
 1RD  C17  C  CH2   0  -0.235   0.4432  -1.3679  -0.3719
 1RD  N16  N  NH1   0  -0.640  -0.7799  -1.8698   0.2215
 1RD  C14  C  C     0   0.563  -1.7694  -2.4096  -0.4949
 1RD  O15  O  O     0  -0.501  -1.7551  -2.4707  -1.7183
 1RD  C13  C  CH1   0  -0.178  -2.9359  -2.9813   0.3042
 1RD  C31  C  CH1   0  -0.233  -2.9176  -4.5197   0.2343
 1RD  C33  C  CH3   0  -0.668  -1.6010  -5.0808   0.7647
 1RD  C32  C  CH3   0  -0.658  -4.0944  -5.1156   0.9975
 1RD  N12  N  NH1   0  -0.696  -4.1538  -2.4237  -0.2306
 1RD  C10  C  C     0   0.759  -5.1188  -1.8677   0.5490
 1RD  O11  O  O     0  -0.548  -4.9740  -1.7183   1.7587
 1RD  N08  N  NT    0  -0.482  -6.2667  -1.5091  -0.1029
 1RD  C09  C  CH3   0  -0.569  -6.3956  -1.5897  -1.5424
 1RD  C07  C  CH2   0  -0.399  -7.2385  -0.6917   0.5909
 1RD  C06  C  CR5   0   0.332  -7.1132   0.7590   0.2362
 1RD  N05  N  N     0  -0.385  -5.9151   1.3961   0.4226
 1RD  C34  C  CR15  0  -0.551  -8.0999   1.5355  -0.2782
 1RD  S35  S  S2    0   0.198  -7.5196   3.1296  -0.5300
 1RD  C04  C  CR5   0   0.101  -5.9653   2.6382   0.0693
 1RD  C02  C  CH1   0  -0.345  -4.8136   3.5936   0.1335
 1RD  C03  C  CH3   0  -0.646  -4.3204   3.9500  -1.2695
 1RD  C01  C  CH3   0  -0.653  -5.1607   4.8469   0.9346
 1RD  H1   H  HCH2  0   0.260   7.7553   3.0647   1.4468
 1RD  H2   H  HCH2  0   0.262   8.3140   1.5478   2.1605
 1RD  H3   H  HCR5  0   0.306  11.7754   1.0865  -1.8327
 1RD  H4   H  HCR5  0   0.280   9.5732   4.1417  -0.0403
 1RD  H5   H  HNH1  0   0.401   5.1992   0.0586  -0.2516
 1RD  H6   H  HCH2  0   0.231   3.7992  -0.6901   1.9639
 1RD  H7   H  HCH2  0   0.239   3.2211   0.9508   1.7113
 1RD  H8   H  HCH2  0   0.240   2.5449   0.3883  -0.6039
 1RD  H9   H  HCH2  0   0.235   3.1865  -1.2362  -0.4172
 1RD  H10  H  HCH2  0   0.238   1.5754  -1.6840   1.4259
 1RD  H11  H  HCH2  0   0.239   0.9212  -0.0619   1.2639
 1RD  H12  H  HCH2  0   0.237   0.2165  -0.5541  -1.0661
 1RD  H13  H  HCH2  0   0.234   0.9200  -2.1609  -0.9553
 1RD  H14  H  HNH1  0   0.404  -0.8675  -1.8408   1.2245
 1RD  H15  H  HCH1  0   0.266  -2.8625  -2.6768   1.3503
 1RD  H16  H  HCH1  0   0.227  -3.0136  -4.8027  -0.8202
 1RD  H17  H  HCH3  0   0.221  -1.4383  -4.7841   1.8033
 1RD  H18  H  HCH3  0   0.237  -1.6148  -6.1707   0.7331
 1RD  H19  H  HCH3  0   0.235  -0.7369  -4.7534   0.1850
 1RD  H20  H  HCH3  0   0.232  -5.0526  -4.7708   0.6102
 1RD  H21  H  HCH3  0   0.233  -4.0820  -6.2036   0.9176
 1RD  H22  H  HCH3  0   0.219  -4.0471  -4.8603   2.0581
 1RD  H23  H  HNH1  0   0.402  -4.2944  -2.5431  -1.2202
 1RD  H24  H  HCH3  0   0.243  -5.7209  -0.9110  -2.0718
 1RD  H25  H  HCH3  0   0.254  -6.2262  -2.6050  -1.9048
 1RD  H26  H  HCH3  0   0.269  -7.4126  -1.3245  -1.8214
 1RD  H27  H  HCH2  0   0.266  -8.2436  -1.0422   0.3470
 1RD  H28  H  HCH2  0   0.277  -7.1045  -0.8258   1.6627
 1RD  H29  H  HCR5  0   0.302  -9.1140   1.2556  -0.5167
 1RD  H30  H  HCH1  0   0.265  -4.0182   3.0540   0.6537
 1RD  H31  H  HCH3  0   0.223  -5.0831   4.4904  -1.8331
 1RD  H32  H  HCH3  0   0.241  -3.4383   4.5883  -1.2069
 1RD  H33  H  HCH3  0   0.240  -4.0491   3.0585  -1.8353
 1RD  H34  H  HCH3  0   0.242  -4.2831   5.4876   1.0251
 1RD  H35  H  HCH3  0   0.224  -5.9439   5.4308   0.4462
 1RD  H36  H  HCH3  0   0.242  -5.5021   4.5990   1.9396

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
 1RD  S35  C34  aromatic  1.715  0.020  1.715
 1RD  S35  C04  aromatic  1.737  0.020  1.737
 1RD  C34  C06  aromatic  1.357  0.020  1.357
 1RD  C09  N08  single    1.448  0.020  1.448
 1RD  C02  C04  single    1.498  0.020  1.498
 1RD  C02  C03  single    1.529  0.020  1.529
 1RD  C02  C01  single    1.527  0.020  1.527
 1RD  C04  N05  aromatic  1.292  0.020  1.292
 1RD  C06  N05  aromatic  1.370  0.020  1.370
 1RD  C06  C07  single    1.499  0.020  1.499
 1RD  N08  C07  single    1.447  0.020  1.447
 1RD  N08  C10  single    1.368  0.020  1.368
 1RD  O11  C10  double    1.227  0.020  1.227
 1RD  O15  C14  double    1.225  0.020  1.225
 1RD  C10  N12  single    1.359  0.020  1.359
 1RD  C17  N16  single    1.449  0.020  1.449
 1RD  C17  C18  single    1.520  0.020  1.520
 1RD  N12  C13  single    1.442  0.020  1.442
 1RD  C14  N16  single    1.336  0.020  1.336
 1RD  C14  C13  single    1.525  0.020  1.525
 1RD  C18  C19  single    1.521  0.020  1.521
 1RD  C13  C31  single    1.540  0.020  1.540
 1RD  O23  C22  double    1.214  0.020  1.214
 1RD  C25  O24  single    1.426  0.020  1.426
 1RD  C25  C26  single    1.485  0.020  1.485
 1RD  C32  C31  single    1.524  0.020  1.524
 1RD  C19  C20  single    1.520  0.020  1.520
 1RD  C31  C33  single    1.526  0.020  1.526
 1RD  C22  O24  single    1.343  0.020  1.343
 1RD  C22  N21  single    1.340  0.020  1.340
 1RD  C27  C26  aromatic  1.359  0.020  1.359
 1RD  C27  N28  aromatic  1.364  0.020  1.364
 1RD  C26  S30  aromatic  1.721  0.020  1.721
 1RD  C20  N21  single    1.448  0.020  1.448
 1RD  N28  C29  aromatic  1.293  0.020  1.293
 1RD  S30  C29  aromatic  1.717  0.020  1.717
 1RD  C25  H1   single    0.970  0.020  1.090
 1RD  C25  H2   single    0.970  0.020  1.090
 1RD  C29  H3   single    0.930  0.020  1.080
 1RD  C27  H4   single    0.930  0.020  1.080
 1RD  N21  H5   single    0.860  0.020  1.020
 1RD  C20  H6   single    0.970  0.020  1.090
 1RD  C20  H7   single    0.970  0.020  1.090
 1RD  C19  H8   single    0.970  0.020  1.090
 1RD  C19  H9   single    0.970  0.020  1.090
 1RD  C18  H10  single    0.970  0.020  1.090
 1RD  C18  H11  single    0.970  0.020  1.090
 1RD  C17  H12  single    0.970  0.020  1.090
 1RD  C17  H13  single    0.970  0.020  1.090
 1RD  N16  H14  single    0.860  0.020  1.020
 1RD  C13  H15  single    0.970  0.020  1.090
 1RD  C31  H16  single    0.970  0.020  1.090
 1RD  C33  H17  single    0.970  0.020  1.090
 1RD  C33  H18  single    0.970  0.020  1.090
 1RD  C33  H19  single    0.970  0.020  1.090
 1RD  C32  H20  single    0.970  0.020  1.090
 1RD  C32  H21  single    0.970  0.020  1.090
 1RD  C32  H22  single    0.970  0.020  1.090
 1RD  N12  H23  single    0.860  0.020  1.020
 1RD  C09  H24  single    0.970  0.020  1.090
 1RD  C09  H25  single    0.970  0.020  1.090
 1RD  C09  H26  single    0.970  0.020  1.090
 1RD  C07  H27  single    0.970  0.020  1.090
 1RD  C07  H28  single    0.970  0.020  1.090
 1RD  C34  H29  single    0.930  0.020  1.080
 1RD  C02  H30  single    0.970  0.020  1.090
 1RD  C03  H31  single    0.970  0.020  1.090
 1RD  C03  H32  single    0.970  0.020  1.090
 1RD  C03  H33  single    0.970  0.020  1.090
 1RD  C01  H34  single    0.970  0.020  1.090
 1RD  C01  H35  single    0.970  0.020  1.090
 1RD  C01  H36  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
 1RD  N21  C22  O24  110.98  3.000
 1RD  N21  C22  O23  125.41  3.000
 1RD  O24  C22  O23  123.61  3.000
 1RD  C25  O24  C22  116.69  3.000
 1RD  H2   C25  H1   107.99  3.000
 1RD  H2   C25  C26  110.93  3.000
 1RD  H1   C25  C26  109.04  3.000
 1RD  H2   C25  O24  110.37  3.000
 1RD  H1   C25  O24  111.21  3.000
 1RD  C26  C25  O24  107.32  3.000
 1RD  C27  C26  S30  109.01  3.000
 1RD  S30  C26  C25  122.74  3.000
 1RD  C27  C26  C25  128.24  3.000
 1RD  C29  S30  C26   89.30  3.000
 1RD  H3   C29  N28  124.19  3.000
 1RD  H3   C29  S30  120.77  3.000
 1RD  N28  C29  S30  115.03  3.000
 1RD  C27  N28  C29  110.65  3.000
 1RD  H4   C27  N28  119.93  3.000
 1RD  H4   C27  C26  124.06  3.000
 1RD  N28  C27  C26  116.01  3.000
 1RD  H5   N21  C20  118.22  3.000
 1RD  H5   N21  C22  118.61  3.000
 1RD  C20  N21  C22  122.15  3.000
 1RD  H7   C20  H6   107.01  3.000
 1RD  H7   C20  C19  109.70  3.000
 1RD  H6   C20  C19  109.72  3.000
 1RD  H7   C20  N21  109.23  3.000
 1RD  H6   C20  N21  110.81  3.000
 1RD  C19  C20  N21  110.31  3.000
 1RD  H9   C19  H8   106.78  3.000
 1RD  H9   C19  C18  109.27  3.000
 1RD  H8   C19  C18  110.09  3.000
 1RD  H9   C19  C20  109.48  3.000
 1RD  H8   C19  C20  109.47  3.000
 1RD  C18  C19  C20  111.63  3.000
 1RD  H11  C18  H10  106.76  3.000
 1RD  H11  C18  C17  109.38  3.000
 1RD  H10  C18  C17  109.45  3.000
 1RD  H11  C18  C19  109.88  3.000
 1RD  H10  C18  C19  109.50  3.000
 1RD  C17  C18  C19  111.75  3.000
 1RD  H13  C17  H12  106.94  3.000
 1RD  H13  C17  N16  109.58  3.000
 1RD  H12  C17  N16  110.05  3.000
 1RD  H13  C17  C18  109.90  3.000
 1RD  H12  C17  C18  109.94  3.000
 1RD  N16  C17  C18  110.37  3.000
 1RD  H14  N16  C14  118.77  3.000
 1RD  H14  N16  C17  118.12  3.000
 1RD  C14  N16  C17  123.07  3.000
 1RD  C13  C14  O15  120.90  3.000
 1RD  C13  C14  N16  115.92  3.000
 1RD  O15  C14  N16  123.17  3.000
 1RD  H15  C13  N12  107.71  3.000
 1RD  H15  C13  C31  108.74  3.000
 1RD  N12  C13  C31  112.30  3.000
 1RD  H15  C13  C14  110.24  3.000
 1RD  C31  C13  C14  109.97  3.000
 1RD  N12  C13  C14  107.86  3.000
 1RD  H16  C31  C32  108.25  3.000
 1RD  H16  C31  C33  108.36  3.000
 1RD  C32  C31  C33  110.39  3.000
 1RD  H16  C31  C13  107.49  3.000
 1RD  C33  C31  C13  111.21  3.000
 1RD  C32  C31  C13  111.02  3.000
 1RD  H19  C33  H18  107.14  3.000
 1RD  H19  C33  H17  107.80  3.000
 1RD  H18  C33  H17  107.51  3.000
 1RD  H19  C33  C31  112.85  3.000
 1RD  H18  C33  C31  110.27  3.000
 1RD  H17  C33  C31  111.04  3.000
 1RD  H22  C32  H21  107.69  3.000
 1RD  H22  C32  H20  108.02  3.000
 1RD  H21  C32  H20  107.43  3.000
 1RD  H22  C32  C31  111.20  3.000
 1RD  H21  C32  C31  110.15  3.000
 1RD  H20  C32  C31  112.17  3.000
 1RD  H23  N12  C10  120.87  3.000
 1RD  H23  N12  C13  115.89  3.000
 1RD  C10  N12  C13  123.02  3.000
 1RD  N08  C10  O11  122.46  3.000
 1RD  O11  C10  N12  122.08  3.000
 1RD  N08  C10  N12  115.44  3.000
 1RD  C07  N08  C09  116.64  3.000
 1RD  C07  N08  C10  118.89  3.000
 1RD  C09  N08  C10  122.28  3.000
 1RD  H26  C09  H25  106.67  3.000
 1RD  H26  C09  H24  107.54  3.000
 1RD  H25  C09  H24  108.72  3.000
 1RD  H26  C09  N08  108.96  3.000
 1RD  H25  C09  N08  111.61  3.000
 1RD  H24  C09  N08  113.07  3.000
 1RD  H28  C07  H27  107.08  3.000
 1RD  H28  C07  C06  110.00  3.000
 1RD  H27  C07  C06  109.56  3.000
 1RD  H28  C07  N08  108.66  3.000
 1RD  H27  C07  N08  109.26  3.000
 1RD  C06  C07  N08  112.16  3.000
 1RD  C34  C06  N05  114.93  3.000
 1RD  N05  C06  C07  119.42  3.000
 1RD  C34  C06  C07  125.65  3.000
 1RD  C04  N05  C06  112.08  3.000
 1RD  H29  C34  S35  121.79  3.000
 1RD  H29  C34  C06  128.24  3.000
 1RD  S35  C34  C06  109.97  3.000
 1RD  C04  S35  C34   89.38  3.000
 1RD  C02  C04  S35  121.50  3.000
 1RD  C02  C04  N05  124.85  3.000
 1RD  S35  C04  N05  113.64  3.000
 1RD  H30  C02  C01  108.71  3.000
 1RD  H30  C02  C03  108.49  3.000
 1RD  C01  C02  C03  111.30  3.000
 1RD  H30  C02  C04  105.37  3.000
 1RD  C01  C02  C04  111.78  3.000
 1RD  C03  C02  C04  110.94  3.000
 1RD  H33  C03  H32  107.88  3.000
 1RD  H33  C03  H31  108.11  3.000
 1RD  H32  C03  H31  107.76  3.000
 1RD  H33  C03  C02  111.46  3.000
 1RD  H32  C03  C02  110.16  3.000
 1RD  H31  C03  C02  111.33  3.000
 1RD  H36  C01  H35  108.02  3.000
 1RD  H36  C01  H34  108.01  3.000
 1RD  H35  C01  H34  107.47  3.000
 1RD  H36  C01  C02  111.60  3.000
 1RD  H35  C01  C02  111.53  3.000
 1RD  H34  C01  C02  110.05  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
 1RD  CONST_01  C29  N28  C27  C26     0.00   0.0  0
 1RD  CONST_02  N28  C29  S30  C26     0.00   0.0  0
 1RD  CONST_03  N28  C27  C26  S30     0.00   0.0  0
 1RD  CONST_04  C27  N28  C29  S30     0.00   0.0  0
 1RD  CONST_05  C27  C26  S30  C29     0.00   0.0  0
 1RD  CONST_06  C04  S35  C34  C06     0.00   0.0  0
 1RD  CONST_07  S35  C04  N05  C06     0.00   0.0  0
 1RD  CONST_08  C34  S35  C04  N05     0.00   0.0  0
 1RD  CONST_09  S35  C34  C06  N05     0.00   0.0  0
 1RD  CONST_10  C04  N05  C06  C34     0.00   0.0  0
 1RD  CONST_11  N28  C27  C26  C25   180.00   0.0  0
 1RD  CONST_12  C29  S30  C26  C25   180.00   0.0  0
 1RD  CONST_13  S35  C34  C06  C07   180.00   0.0  0
 1RD  CONST_14  C04  N05  C06  C07   180.00   0.0  0
 1RD  CONST_15  C02  C04  N05  C06   180.00   0.0  0
 1RD  CONST_16  C02  C04  S35  C34   180.00   0.0  0
 1RD  CONST_17  H3   C29  S30  C26   180.00   0.0  0
 1RD  CONST_18  H4   C27  C26  S30   180.00   0.0  0
 1RD  CONST_19  H29  C34  C06  N05   180.00   0.0  0
 1RD  CONST_20  O15  C14  N16  C17     0.00   0.0  0
 1RD  CONST_21  C13  C14  N16  C17   180.00   0.0  0
 1RD  CONST_22  O11  C10  N12  C13     0.00   0.0  0
 1RD  CONST_23  C09  N08  C10  O11   180.00   0.0  0
 1RD  CONST_24  C07  N08  C10  O11     0.00   0.0  0
 1RD  CONST_25  N08  C10  N12  C13   180.00   0.0  0
 1RD  CONST_26  C09  N08  C10  N12     0.00   0.0  0
 1RD  CONST_27  C07  N08  C10  N12   180.00   0.0  0
 1RD  CONST_28  H14  N16  C14  O15   180.00   0.0  0
 1RD  CONST_29  H23  N12  C10  O11   180.00   0.0  0
 1RD  Var_01    C27  C26  C25  O24   121.80  30.0  2
 1RD  Var_02    C34  C06  C07  N08   123.01  30.0  2
 1RD  Var_03    C03  C02  C04  N05   109.68  30.0  2
 1RD  Var_04    C26  C25  O24  C22   177.57  30.0  1
 1RD  Var_05    C06  C07  N08  C10    98.09  30.0  3
 1RD  Var_06    H31  C03  C02  C04    64.57  30.0  3
 1RD  Var_07    H34  C01  C02  C04   175.88  30.0  3
 1RD  Var_08    C20  N21  C22  O23    -4.62  30.0  2
 1RD  Var_09    C19  C20  N21  C22   167.60  30.0  1
 1RD  Var_10    N21  C22  O24  C25  -178.85  30.0  1
 1RD  Var_11    C18  C19  C20  N21   177.52  30.0  1
 1RD  Var_12    C17  C18  C19  C20   179.62  30.0  1
 1RD  Var_13    N16  C17  C18  C19   177.11  30.0  1
 1RD  Var_14    C14  N16  C17  C18  -177.38  30.0  3
 1RD  Var_15    H20  C32  C31  C13    58.95  30.0  3
 1RD  Var_16    H17  C33  C31  C13    59.43  30.0  3
 1RD  Var_17    H24  C09  N08  C10   -64.60  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
 1RD  chir_01  C13  N12  C14  C31  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
 1RD  plan-1  C25  0.020
 1RD  plan-1  C26  0.020
 1RD  plan-1  S30  0.020
 1RD  plan-1  C29  0.020
 1RD  plan-1  N28  0.020
 1RD  plan-1  C27  0.020
 1RD  plan-1  H3   0.020
 1RD  plan-1  H4   0.020
 1RD  plan-2  O23  0.020
 1RD  plan-2  C22  0.020
 1RD  plan-2  O24  0.020
 1RD  plan-2  N21  0.020
 1RD  plan-3  C07  0.020
 1RD  plan-3  C06  0.020
 1RD  plan-3  N05  0.020
 1RD  plan-3  C34  0.020
 1RD  plan-3  S35  0.020
 1RD  plan-3  C04  0.020
 1RD  plan-3  C02  0.020
 1RD  plan-3  H29  0.020
 1RD  plan-4  C17  0.020
 1RD  plan-4  N16  0.020
 1RD  plan-4  C14  0.020
 1RD  plan-4  O15  0.020
 1RD  plan-4  C13  0.020
 1RD  plan-4  H14  0.020
 1RD  plan-5  C13  0.020
 1RD  plan-5  N12  0.020
 1RD  plan-5  C10  0.020
 1RD  plan-5  O11  0.020
 1RD  plan-5  N08  0.020
 1RD  plan-5  C09  0.020
 1RD  plan-5  C07  0.020
 1RD  plan-5  H23  0.020

