# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:35:05 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(O)=O
#
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
 6XO  6XO  '(2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid'  ligand  73  35  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6XO
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
 6XO  C1   C  CR16  0  -0.261   9.5572  -1.1786   0.6414
 6XO  C2   C  CR16  0  -0.242   8.6366  -1.0903   1.6778
 6XO  C3   C  CR16  0  -0.290   7.2887  -1.3098   1.4291
 6XO  C9   C  C     0   0.763   3.5352  -0.5289  -0.7705
 6XO  C11  C  CH2   0  -0.570   1.7732   1.0507  -1.3472
 6XO  C14  C  CH1   0  -0.209  -1.7766   1.9167   0.5428
 6XO  C15  C  C     0   0.588  -2.9773   1.4898  -0.2960
 6XO  C21  C  CH2   0  -0.410  -2.0207   3.2917   1.1686
 6XO  C22  C  CH1   0  -0.268  -3.1694   3.3526   2.1766
 6XO  C24  C  CH3   0  -0.659  -2.8867   2.5053   3.4141
 6XO  C27  C  CH1   0  -0.233  -4.1906  -2.4429   0.0738
 6XO  C30  C  CH2   0  -0.430  -3.1609  -5.1137  -0.7042
 6XO  C31  C  CH2   0  -0.433  -3.6566  -4.8343   0.7105
 6XO  C32  C  CH2   0  -0.413  -4.7074  -3.7291   0.7216
 6XO  C33  C  C     0   0.557  -6.0369   0.9531  -0.4048
 6XO  C4   C  CR6   0   0.076   6.8477  -1.6206   0.1460
 6XO  P12  P  P     0   1.313   0.8886   1.4600   0.1953
 6XO  O20  O  O     0  -0.713   0.8650   0.3945   1.2301
 6XO  O19  O  OH1   0  -0.751   1.6942   2.7296   0.7996
 6XO  N13  N  NH1   0  -0.779  -0.6180   1.9014  -0.3358
 6XO  C23  C  CH3   0  -0.649  -3.4307   4.8020   2.5742
 6XO  N16  N  NH1   0  -0.638  -3.7231   0.4955   0.2073
 6XO  C17  C  CH1   0  -0.198  -4.8735  -0.0233  -0.4798
 6XO  O34  O  O     0  -0.424  -6.1274   1.8594   0.3808
 6XO  C26  C  CH2   0  -0.459  -5.2857  -1.3767   0.1116
 6XO  C29  C  CH2   0  -0.429  -2.6431  -3.8376  -1.3589
 6XO  C28  C  CH2   0  -0.426  -3.6956  -2.7324  -1.3427
 6XO  C5   C  CR16  0  -0.291   7.7768  -1.7050  -0.8872
 6XO  C6   C  CR16  0  -0.242   9.1253  -1.4863  -0.6424
 6XO  O8   O  O2    0  -0.478   4.8330  -0.5570  -0.4564
 6XO  O18  O  O     0  -0.513   2.8163  -1.5050  -0.7947
 6XO  N10  N  NH1   0  -0.655   3.1474   0.7257  -1.0796
 6XO  H1   H  HCR6  0   0.259  10.6091  -1.0131   0.8349
 6XO  H2   H  HCR6  0   0.259   8.9687  -0.8538   2.6802
 6XO  H3   H  HCR6  0   0.256   6.5742  -1.2452   2.2412
 6XO  H6   H  HCH2  0   0.296   1.2700   0.2118  -1.8265
 6XO  H7   H  HCH2  0   0.304   1.7269   1.8891  -2.0439
 6XO  H8   H  HCH1  0   0.266  -1.5941   1.1772   1.3257
 6XO  H9   H  HCH2  0   0.235  -1.0937   3.6047   1.6599
 6XO  H10  H  HCH2  0   0.233  -2.1989   4.0101   0.3617
 6XO  H11  H  HCH1  0   0.239  -4.0797   2.9716   1.7021
 6XO  H12  H  HCH3  0   0.219  -1.9810   2.8475   3.9208
 6XO  H13  H  HCH3  0   0.233  -3.7109   2.5719   4.1252
 6XO  H14  H  HCH3  0   0.222  -2.7505   1.4477   3.1816
 6XO  H15  H  HCH1  0   0.216  -3.3336  -2.0981   0.6679
 6XO  H16  H  HCH2  0   0.227  -2.3786  -5.8764  -0.6890
 6XO  H17  H  HCH2  0   0.208  -3.9824  -5.5214  -1.3034
 6XO  H18  H  HCH2  0   0.227  -4.0646  -5.7434   1.1587
 6XO  H19  H  HCH2  0   0.210  -2.8099  -4.5323   1.3369
 6XO  H20  H  HCH2  0   0.228  -5.0279  -3.5259   1.7474
 6XO  H21  H  HCH2  0   0.209  -5.5985  -4.0646   0.1776
 6XO  H22  H  HOH1  0   0.484   1.6801   3.5260   0.2541
 6XO  H23  H  HNH1  0   0.400  -0.6752   2.5511  -1.1107
 6XO  H24  H  HCH3  0   0.226  -3.6872   5.4129   1.7069
 6XO  H25  H  HCH3  0   0.227  -4.2559   4.8731   3.2848
 6XO  H26  H  HCH3  0   0.215  -2.5499   5.2458   3.0442
 6XO  H27  H  HNH1  0   0.406  -3.5083   0.1286   1.1210
 6XO  H28  H  HCH1  0   0.290  -4.6237  -0.1578  -1.5355
 6XO  H29  H  HOH1  0   0.485  -7.7222   1.2531  -1.2163
 6XO  H30  H  HCH2  0   0.257  -6.1561  -1.7411  -0.4393
 6XO  H31  H  HCH2  0   0.252  -5.6107  -1.2288   1.1469
 6XO  H32  H  HCH2  0   0.210  -1.7513  -3.4939  -0.8235
 6XO  H33  H  HCH2  0   0.227  -2.3288  -4.0369  -2.3861
 6XO  H34  H  HCH2  0   0.210  -4.5495  -3.0314  -1.9635
 6XO  H35  H  HCH2  0   0.231  -3.2796  -1.8308  -1.7997
 6XO  H36  H  HCR6  0   0.256   7.4446  -1.9511  -1.8889
 6XO  H37  H  HCR6  0   0.259   9.8396  -1.5591  -1.4520
 6XO  H38  H  HNH1  0   0.410   3.8087   1.4798  -0.9870
 6XO  C7   C  CH2   0  -0.240   5.3905  -1.8359  -0.1267
 6XO  O25  O  O     0  -0.488  -3.2232   2.0255  -1.3657
 6XO  O35  O  OH1   0  -0.591  -6.9641   0.6559  -1.3044
 6XO  H4   H  HCH2  0   0.249   5.2518  -2.5318  -0.9562
 6XO  H5   H  HCH2  0   0.249   4.8868  -2.2468   0.7505

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
 6XO  C6   C5   aromatic  1.388  0.020  1.388
 6XO  C6   C1   aromatic  1.389  0.020  1.389
 6XO  C5   C4   aromatic  1.392  0.020  1.392
 6XO  C1   C2   aromatic  1.389  0.020  1.389
 6XO  C4   C7   single    1.498  0.020  1.498
 6XO  C4   C3   aromatic  1.392  0.020  1.392
 6XO  C2   C3   aromatic  1.388  0.020  1.388
 6XO  C7   O8   single    1.434  0.020  1.434
 6XO  O8   C9   single    1.336  0.020  1.336
 6XO  C9   O18  double    1.212  0.020  1.212
 6XO  C9   N10  single    1.349  0.020  1.349
 6XO  N10  C11  single    1.437  0.020  1.437
 6XO  C11  P12  single    1.825  0.020  1.825
 6XO  O20  P12  double    1.485  0.020  1.485
 6XO  O19  P12  single    1.620  0.020  1.620
 6XO  P12  N13  single    1.657  0.020  1.657
 6XO  O34  C33  double    1.203  0.020  1.203
 6XO  O35  C33  single    1.326  0.020  1.326
 6XO  C33  C17  single    1.521  0.020  1.521
 6XO  N13  C14  single    1.454  0.020  1.454
 6XO  C17  N16  single    1.437  0.020  1.437
 6XO  C17  C26  single    1.533  0.020  1.533
 6XO  N16  C15  single    1.341  0.020  1.341
 6XO  C15  O25  double    1.221  0.020  1.221
 6XO  C15  C14  single    1.526  0.020  1.526
 6XO  C14  C21  single    1.530  0.020  1.530
 6XO  C28  C29  single    1.526  0.020  1.526
 6XO  C28  C27  single    1.528  0.020  1.528
 6XO  C29  C30  single    1.525  0.020  1.525
 6XO  C26  C27  single    1.529  0.020  1.529
 6XO  C27  C32  single    1.530  0.020  1.530
 6XO  C21  C22  single    1.529  0.020  1.529
 6XO  C30  C31  single    1.525  0.020  1.525
 6XO  C23  C22  single    1.525  0.020  1.525
 6XO  C22  C24  single    1.526  0.020  1.526
 6XO  C32  C31  single    1.525  0.020  1.525
 6XO  C1   H1   single    0.930  0.020  1.080
 6XO  C2   H2   single    0.930  0.020  1.080
 6XO  C3   H3   single    0.930  0.020  1.080
 6XO  C7   H4   single    0.970  0.020  1.090
 6XO  C7   H5   single    0.970  0.020  1.090
 6XO  C11  H6   single    0.970  0.020  1.090
 6XO  C11  H7   single    0.970  0.020  1.090
 6XO  C14  H8   single    0.970  0.020  1.090
 6XO  C21  H9   single    0.970  0.020  1.090
 6XO  C21  H10  single    0.970  0.020  1.090
 6XO  C22  H11  single    0.970  0.020  1.090
 6XO  C24  H12  single    0.970  0.020  1.090
 6XO  C24  H13  single    0.970  0.020  1.090
 6XO  C24  H14  single    0.970  0.020  1.090
 6XO  C27  H15  single    0.970  0.020  1.090
 6XO  C30  H16  single    0.970  0.020  1.090
 6XO  C30  H17  single    0.970  0.020  1.090
 6XO  C31  H18  single    0.970  0.020  1.090
 6XO  C31  H19  single    0.970  0.020  1.090
 6XO  C32  H20  single    0.970  0.020  1.090
 6XO  C32  H21  single    0.970  0.020  1.090
 6XO  O19  H22  single    0.850  0.020  0.980
 6XO  N13  H23  single    0.890  0.020  1.040
 6XO  C23  H24  single    0.970  0.020  1.090
 6XO  C23  H25  single    0.970  0.020  1.090
 6XO  C23  H26  single    0.970  0.020  1.090
 6XO  N16  H27  single    0.860  0.020  1.020
 6XO  C17  H28  single    0.970  0.020  1.090
 6XO  O35  H29  single    0.850  0.020  0.980
 6XO  C26  H30  single    0.970  0.020  1.090
 6XO  C26  H31  single    0.970  0.020  1.090
 6XO  C29  H32  single    0.970  0.020  1.090
 6XO  C29  H33  single    0.970  0.020  1.090
 6XO  C28  H34  single    0.970  0.020  1.090
 6XO  C28  H35  single    0.970  0.020  1.090
 6XO  C5   H36  single    0.930  0.020  1.080
 6XO  C6   H37  single    0.930  0.020  1.080
 6XO  N10  H38  single    0.860  0.020  1.020

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
 6XO  H1   C1   C6   120.08  3.000
 6XO  H1   C1   C2   120.07  3.000
 6XO  C6   C1   C2   119.84  3.000
 6XO  H2   C2   C3   119.90  3.000
 6XO  H2   C2   C1   120.11  3.000
 6XO  C3   C2   C1   119.99  3.000
 6XO  H3   C3   C4   119.69  3.000
 6XO  H3   C3   C2   119.77  3.000
 6XO  C4   C3   C2   120.54  3.000
 6XO  N10  C9   O18  125.01  3.000
 6XO  N10  C9   O8   110.65  3.000
 6XO  O18  C9   O8   124.32  3.000
 6XO  H7   C11  H6   106.92  3.000
 6XO  H7   C11  N10  109.46  3.000
 6XO  H6   C11  N10  110.45  3.000
 6XO  H7   C11  P12  110.30  3.000
 6XO  H6   C11  P12  108.71  3.000
 6XO  N10  C11  P12  110.91  3.000
 6XO  H8   C14  N13  107.03  3.000
 6XO  H8   C14  C21  109.99  3.000
 6XO  N13  C14  C21  112.56  3.000
 6XO  H8   C14  C15  109.64  3.000
 6XO  C21  C14  C15  110.53  3.000
 6XO  N13  C14  C15  106.97  3.000
 6XO  N16  C15  O25  122.82  3.000
 6XO  O25  C15  C14  121.15  3.000
 6XO  N16  C15  C14  116.03  3.000
 6XO  H10  C21  H9   106.31  3.000
 6XO  H10  C21  C22  109.72  3.000
 6XO  H9   C21  C22  109.19  3.000
 6XO  H10  C21  C14  108.31  3.000
 6XO  H9   C21  C14  107.78  3.000
 6XO  C22  C21  C14  115.16  3.000
 6XO  H11  C22  C23  107.53  3.000
 6XO  H11  C22  C24  108.19  3.000
 6XO  C23  C22  C24  110.36  3.000
 6XO  H11  C22  C21  108.96  3.000
 6XO  C24  C22  C21  111.91  3.000
 6XO  C23  C22  C21  109.77  3.000
 6XO  H14  C24  H13  107.00  3.000
 6XO  H14  C24  H12  107.38  3.000
 6XO  H13  C24  H12  107.76  3.000
 6XO  H14  C24  C22  112.85  3.000
 6XO  H13  C24  C22  110.78  3.000
 6XO  H12  C24  C22  110.83  3.000
 6XO  H15  C27  C28  107.95  3.000
 6XO  H15  C27  C26  109.07  3.000
 6XO  C28  C27  C26  112.77  3.000
 6XO  H15  C27  C32  107.37  3.000
 6XO  C26  C27  C32  109.50  3.000
 6XO  C28  C27  C32  110.03  3.000
 6XO  H17  C30  H16  106.54  3.000
 6XO  H17  C30  C29  109.35  3.000
 6XO  H16  C30  C29  110.31  3.000
 6XO  H17  C30  C31  109.38  3.000
 6XO  H16  C30  C31  110.35  3.000
 6XO  C29  C30  C31  110.82  3.000
 6XO  H19  C31  H18  106.46  3.000
 6XO  H19  C31  C32  109.18  3.000
 6XO  H18  C31  C32  110.04  3.000
 6XO  H19  C31  C30  109.25  3.000
 6XO  H18  C31  C30  110.46  3.000
 6XO  C32  C31  C30  111.32  3.000
 6XO  H21  C32  H20  106.50  3.000
 6XO  H21  C32  C31  109.55  3.000
 6XO  H20  C32  C31  110.09  3.000
 6XO  H21  C32  C27  108.76  3.000
 6XO  H20  C32  C27  109.86  3.000
 6XO  C31  C32  C27  111.92  3.000
 6XO  O34  C33  O35  124.02  3.000
 6XO  O35  C33  C17  110.96  3.000
 6XO  O34  C33  C17  125.01  3.000
 6XO  C5   C4   C7   120.36  3.000
 6XO  C7   C4   C3   120.54  3.000
 6XO  C5   C4   C3   119.10  3.000
 6XO  N13  P12  O19  111.27  3.000
 6XO  N13  P12  O20  113.56  3.000
 6XO  O19  P12  O20  108.07  3.000
 6XO  N13  P12  C11  103.27  3.000
 6XO  O19  P12  C11  104.48  3.000
 6XO  O20  P12  C11  115.83  3.000
 6XO  H22  O19  P12  115.36  3.000
 6XO  H23  N13  P12  117.86  3.000
 6XO  H23  N13  C14  114.24  3.000
 6XO  P12  N13  C14  122.24  3.000
 6XO  H26  C23  H25  107.64  3.000
 6XO  H26  C23  H24  107.70  3.000
 6XO  H25  C23  H24  107.65  3.000
 6XO  H26  C23  C22  111.10  3.000
 6XO  H25  C23  C22  111.17  3.000
 6XO  H24  C23  C22  111.41  3.000
 6XO  H27  N16  C17  118.21  3.000
 6XO  H27  N16  C15  119.46  3.000
 6XO  C17  N16  C15  122.24  3.000
 6XO  H28  C17  C26  108.98  3.000
 6XO  H28  C17  N16  108.86  3.000
 6XO  C26  C17  N16  110.45  3.000
 6XO  H28  C17  C33  107.55  3.000
 6XO  C26  C17  C33  110.00  3.000
 6XO  N16  C17  C33  110.92  3.000
 6XO  H31  C26  H30  106.58  3.000
 6XO  H31  C26  C17  108.97  3.000
 6XO  H30  C26  C17  108.31  3.000
 6XO  H31  C26  C27  109.27  3.000
 6XO  H30  C26  C27  109.00  3.000
 6XO  C17  C26  C27  114.42  3.000
 6XO  H33  C29  H32  106.42  3.000
 6XO  H33  C29  C28  109.90  3.000
 6XO  H32  C29  C28  109.21  3.000
 6XO  H33  C29  C30  110.41  3.000
 6XO  H32  C29  C30  109.22  3.000
 6XO  C28  C29  C30  111.54  3.000
 6XO  H35  C28  H34  106.53  3.000
 6XO  H35  C28  C29  109.29  3.000
 6XO  H34  C28  C29  109.48  3.000
 6XO  H35  C28  C27  110.76  3.000
 6XO  H34  C28  C27  108.90  3.000
 6XO  C29  C28  C27  111.74  3.000
 6XO  H36  C5   C6   119.78  3.000
 6XO  H36  C5   C4   119.69  3.000
 6XO  C6   C5   C4   120.54  3.000
 6XO  H37  C6   C5   119.92  3.000
 6XO  H37  C6   C1   120.08  3.000
 6XO  C5   C6   C1   120.00  3.000
 6XO  C9   O8   C7   116.79  3.000
 6XO  H38  N10  C11  118.40  3.000
 6XO  H38  N10  C9   119.11  3.000
 6XO  C11  N10  C9   121.85  3.000
 6XO  H5   C7   H4   108.18  3.000
 6XO  H5   C7   O8   109.94  3.000
 6XO  H4   C7   O8   110.15  3.000
 6XO  H5   C7   C4   110.89  3.000
 6XO  H4   C7   C4   110.71  3.000
 6XO  O8   C7   C4   106.98  3.000
 6XO  H29  O35  C33  110.33  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
 6XO  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 6XO  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 6XO  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 6XO  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 6XO  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 6XO  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 6XO  CONST_07  C7   C4   C3   C2    180.00   0.0  0
 6XO  CONST_08  C6   C5   C4   C7    180.00   0.0  0
 6XO  CONST_09  H36  C5   C6   C1    180.00   0.0  0
 6XO  CONST_10  H3   C3   C2   C1    180.00   0.0  0
 6XO  CONST_11  H37  C6   C1   C2    180.00   0.0  0
 6XO  CONST_12  H1   C1   C2   C3    180.00   0.0  0
 6XO  CONST_13  H2   C2   C3   C4    180.00   0.0  0
 6XO  CONST_14  C17  N16  C15  C14   180.00   0.0  0
 6XO  CONST_15  C17  N16  C15  O25     0.00   0.0  0
 6XO  CONST_16  H27  N16  C15  C14     0.00   0.0  0
 6XO  CONST_17  H29  O35  C33  C17   180.00   0.0  0
 6XO  Var_01    C30  C29  C28  C27    55.82  30.0  1
 6XO  Var_02    C30  C31  C32  C27   -55.92  30.0  1
 6XO  Var_03    C28  C29  C30  C31   -55.12  30.0  1
 6XO  Var_04    C29  C30  C31  C32    55.07  30.0  1
 6XO  Var_05    O8   C7   C4   C3     89.14  30.0  2
 6XO  Var_06    C4   C7   O8   C9    178.38  30.0  2
 6XO  Var_07    O18  C9   O8   C7     -0.15  30.0  3
 6XO  Var_08    P12  C11  N10  C9     87.54  30.0  3
 6XO  Var_09    O8   C9   N10  C11  -174.76  30.0  2
 6XO  Var_10    C14  N13  P12  C11   160.70  30.0  3
 6XO  Var_11    C23  C22  C21  C14  -172.15  30.0  3
 6XO  Var_12    N10  C11  P12  O20   -59.07  30.0  1
 6XO  Var_13    H24  C23  C22  C21    59.22  30.0  3
 6XO  Var_14    H12  C24  C22  C21    59.72  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
 6XO  chir_01  C14  N13  C15  C21  positiv
 6XO  chir_02  C27  C28  C26  C32  negativ
 6XO  chir_04  C17  C33  N16  C26  negativ
 6XO  chir_05  P12  O20  O19  N13  both

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
 6XO  plan-1  C1   0.020
 6XO  plan-1  C2   0.020
 6XO  plan-1  C3   0.020
 6XO  plan-1  C4   0.020
 6XO  plan-1  C5   0.020
 6XO  plan-1  C6   0.020
 6XO  plan-1  H1   0.020
 6XO  plan-1  H2   0.020
 6XO  plan-1  H3   0.020
 6XO  plan-1  H36  0.020
 6XO  plan-1  H37  0.020
 6XO  plan-1  C7   0.020
 6XO  plan-2  C14  0.020
 6XO  plan-2  C15  0.020
 6XO  plan-2  N16  0.020
 6XO  plan-2  C17  0.020
 6XO  plan-2  H27  0.020
 6XO  plan-2  O25  0.020
 6XO  plan-3  C33  0.020
 6XO  plan-3  C17  0.020
 6XO  plan-3  O34  0.020
 6XO  plan-3  H29  0.020
 6XO  plan-3  O35  0.020
 6XO  plan-4  C9   0.020
 6XO  plan-4  O8   0.020
 6XO  plan-4  O18  0.020
 6XO  plan-4  N10  0.020

