# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 13:34:36 2021
#   Inital geometry file: a 165 line input string
#   Ligand name: 3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](C#Cc1cccc(c1)C(=O)NCC[C@@H](c2ccccc2)c3ccc(OC(F)(F)F)cc3)N(O)C(N)=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
 OWW  OWW  3-[(3~{R})-3-[aminocarbonyl(oxidanyl)amino]but-1-ynyl]-~{N}-[(3~{S})-3-phenyl-3-[4-(trifluoromethyloxy)phenyl]propyl]benzamide  ligand  64  38  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_OWW
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
 OWW  C18  C  CSP   0   0.135   -9.9175  -28.8752  -35.6567
 OWW  C19  C  CSP   0   0.145   -9.1437  -29.7797  -35.8380
 OWW  C17  C  CR6   0  -0.113  -10.8361  -27.8174  -35.3911
 OWW  C10  C  CH1   0  -0.420  -17.5622  -23.9208  -38.4809
 OWW  C11  C  CH2   0  -0.434  -16.4983  -24.4946  -37.5428
 OWW  C16  C  CR16  0  -0.318  -11.7747  -27.4364  -36.3498
 OWW  C15  C  CR6   0  -0.021  -12.6642  -26.3992  -36.0965
 OWW  C14  C  C     0   0.524  -13.6598  -26.0532  -37.1608
 OWW  C12  C  CH2   0  -0.276  -15.0911  -24.2977  -38.0951
 OWW  C02  C  CT    0   1.071  -23.7705  -24.5803  -36.8556
 OWW  C06  C  CR6   0   0.295  -21.5539  -23.8401  -36.8962
 OWW  C07  C  CR16  0  -0.280  -20.6286  -24.6875  -36.3187
 OWW  C08  C  CR16  0  -0.336  -19.3323  -24.7151  -36.8190
 OWW  C09  C  CR6   0   0.182  -18.9556  -23.9081  -37.8868
 OWW  C20  C  CH1   0  -0.286   -8.1613  -30.8166  -36.1454
 OWW  C21  C  CH3   0  -0.671   -6.7470  -30.4103  -35.7315
 OWW  C27  C  CR16  0  -0.293  -10.8110  -27.1581  -34.1582
 OWW  C28  C  CR16  0  -0.235  -11.7098  -26.1382  -33.8985
 OWW  C29  C  CR16  0  -0.291  -12.6328  -25.7551  -34.8617
 OWW  C31  C  CR6   0   0.174  -17.5763  -24.6345  -39.8186
 OWW  C32  C  CR16  0  -0.290  -17.9295  -25.9801  -39.9051
 OWW  C33  C  CR16  0  -0.241  -17.9362  -26.6330  -41.1284
 OWW  C34  C  CR16  0  -0.271  -17.5911  -25.9489  -42.2888
 OWW  C35  C  CR16  0  -0.241  -17.2389  -24.6095  -42.2136
 OWW  C36  C  CR16  0  -0.325  -17.2326  -23.9592  -40.9849
 OWW  C37  C  CR16  0  -0.290  -19.9137  -23.0598  -38.4414
 OWW  C38  C  CR16  0  -0.284  -21.2097  -23.0173  -37.9563
 OWW  F01  F  F     0  -0.278  -24.9038  -24.3314  -36.2188
 OWW  F03  F  F     0  -0.300  -23.4701  -25.8698  -36.6860
 OWW  F04  F  F     0  -0.300  -23.9748  -24.4030  -38.1627
 OWW  N13  N  NH1   0  -0.647  -14.0716  -24.7767  -37.1882
 OWW  N22  N  NT    0  -0.244   -8.5867  -32.1174  -35.6250
 OWW  N25  N  NH2   0  -0.831   -8.6208  -33.5930  -33.8403
 OWW  O23  O  OH1   0  -0.554   -8.0129  -33.1625  -36.3248
 OWW  O26  O  O     0  -0.511   -8.8438  -31.3613  -33.5070
 OWW  O30  O  O     0  -0.486  -14.0479  -26.8981  -37.9564
 OWW  H1   H  HCH1  0   0.268  -17.2939  -22.8761  -38.6753
 OWW  H2   H  HCH2  0   0.246  -16.5713  -23.9990  -36.5710
 OWW  H3   H  HCH2  0   0.237  -16.6671  -25.5613  -37.3735
 OWW  H4   H  HCR6  0   0.263  -11.8017  -27.9511  -37.3010
 OWW  H5   H  HCH2  0   0.249  -14.9809  -24.8069  -39.0523
 OWW  H6   H  HCH2  0   0.252  -14.9044  -23.2376  -38.2721
 OWW  H7   H  HCR6  0   0.278  -20.8981  -25.3086  -35.4746
 OWW  H8   H  HCR6  0   0.263  -18.6202  -25.3816  -36.3512
 OWW  H9   H  HCH1  0   0.296   -8.1767  -30.9391  -37.2317
 OWW  H10  H  HCH3  0   0.247   -6.0401  -31.1982  -35.9909
 OWW  H11  H  HCH3  0   0.246   -6.4498  -29.5076  -36.2638
 OWW  H12  H  HCH3  0   0.241   -6.6849  -30.2156  -34.6629
 OWW  H13  H  HCR6  0   0.265  -10.0914  -27.4543  -33.4067
 OWW  H14  H  HCR6  0   0.271  -11.6984  -25.6422  -32.9374
 OWW  H15  H  HCR6  0   0.265  -13.3423  -24.9724  -34.6252
 OWW  H16  H  HCR6  0   0.248  -18.2071  -26.5262  -39.0106
 OWW  H17  H  HCR6  0   0.254  -18.2130  -27.6784  -41.1786
 OWW  H18  H  HCR6  0   0.254  -17.6002  -26.4584  -43.2438
 OWW  H19  H  HCR6  0   0.254  -16.9698  -24.0669  -43.1109
 OWW  H20  H  HCR6  0   0.251  -16.9571  -22.9121  -40.9337
 OWW  H21  H  HCR6  0   0.260  -19.6445  -22.4163  -39.2707
 OWW  H22  H  HCR6  0   0.279  -21.9328  -22.3380  -38.3878
 OWW  H23  H  HNH1  0   0.409  -13.6750  -24.1138  -36.5436
 OWW  H24  H  HNH2  0   0.403   -8.6285  -33.7663  -32.8503
 OWW  H25  H  HNH2  0   0.404   -8.3261  -34.3405  -34.4430
 OWW  H26  H  HOH1  0   0.481   -8.7077  -33.4895  -36.9105
 OWW  C24  C  C     0   0.679   -8.6678  -32.3128  -34.2530
 OWW  O05  O  O2    0  -0.523  -22.8369  -23.7603  -36.3611

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
 OWW  C34  C35  aromatic  1.387  0.020  1.387
 OWW  C34  C33  aromatic  1.391  0.020  1.391
 OWW  C35  C36  aromatic  1.390  0.020  1.390
 OWW  C33  C32  aromatic  1.387  0.020  1.387
 OWW  C36  C31  aromatic  1.391  0.020  1.391
 OWW  C32  C31  aromatic  1.394  0.020  1.394
 OWW  C31  C10  single    1.516  0.020  1.516
 OWW  C10  C09  single    1.515  0.020  1.515
 OWW  C10  C11  single    1.530  0.020  1.530
 OWW  C37  C38  aromatic  1.384  0.020  1.384
 OWW  C37  C09  aromatic  1.395  0.020  1.395
 OWW  C12  C11  single    1.524  0.020  1.524
 OWW  C12  N13  single    1.446  0.020  1.446
 OWW  O30  C14  double    1.224  0.020  1.224
 OWW  C38  C06  aromatic  1.385  0.020  1.385
 OWW  C09  C08  aromatic  1.390  0.020  1.390
 OWW  C14  N13  single    1.342  0.020  1.342
 OWW  C14  C15  single    1.498  0.020  1.498
 OWW  C06  O05  single    1.392  0.020  1.392
 OWW  C06  C07  aromatic  1.381  0.020  1.381
 OWW  C08  C07  aromatic  1.390  0.020  1.390
 OWW  F04  C02  single    1.335  0.020  1.335
 OWW  C16  C15  aromatic  1.390  0.020  1.390
 OWW  C16  C17  aromatic  1.395  0.020  1.395
 OWW  O05  C02  single    1.337  0.020  1.337
 OWW  C15  C29  aromatic  1.393  0.020  1.393
 OWW  O23  N22  single    1.382  0.020  1.382
 OWW  C20  C19  single    1.461  0.020  1.461
 OWW  C20  N22  single    1.464  0.020  1.464
 OWW  C20  C21  single    1.529  0.020  1.529
 OWW  C02  F01  single    1.324  0.020  1.324
 OWW  C02  F03  single    1.335  0.020  1.335
 OWW  C19  C18  triple    1.204  0.020  1.204
 OWW  C18  C17  single    1.426  0.020  1.426
 OWW  C17  C27  aromatic  1.398  0.020  1.398
 OWW  N22  C24  single    1.388  0.020  1.388
 OWW  C29  C28  aromatic  1.388  0.020  1.388
 OWW  C27  C28  aromatic  1.384  0.020  1.384
 OWW  C24  N25  single    1.346  0.020  1.346
 OWW  C24  O26  double    1.222  0.020  1.222
 OWW  C10  H1   single    0.970  0.020  1.090
 OWW  C11  H2   single    0.970  0.020  1.090
 OWW  C11  H3   single    0.970  0.020  1.090
 OWW  C16  H4   single    0.930  0.020  1.080
 OWW  C12  H5   single    0.970  0.020  1.090
 OWW  C12  H6   single    0.970  0.020  1.090
 OWW  C07  H7   single    0.930  0.020  1.080
 OWW  C08  H8   single    0.930  0.020  1.080
 OWW  C20  H9   single    0.970  0.020  1.090
 OWW  C21  H10  single    0.970  0.020  1.090
 OWW  C21  H11  single    0.970  0.020  1.090
 OWW  C21  H12  single    0.970  0.020  1.090
 OWW  C27  H13  single    0.930  0.020  1.080
 OWW  C28  H14  single    0.930  0.020  1.080
 OWW  C29  H15  single    0.930  0.020  1.080
 OWW  C32  H16  single    0.930  0.020  1.080
 OWW  C33  H17  single    0.930  0.020  1.080
 OWW  C34  H18  single    0.930  0.020  1.080
 OWW  C35  H19  single    0.930  0.020  1.080
 OWW  C36  H20  single    0.930  0.020  1.080
 OWW  C37  H21  single    0.930  0.020  1.080
 OWW  C38  H22  single    0.930  0.020  1.080
 OWW  N13  H23  single    0.860  0.020  1.020
 OWW  N25  H24  single    0.860  0.020  1.020
 OWW  N25  H25  single    0.860  0.020  1.020
 OWW  O23  H26  single    0.850  0.020  0.980

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
 OWW  C17  C18  C19  180.00  3.000
 OWW  C20  C19  C18  180.00  3.000
 OWW  C27  C17  C16  119.29  3.000
 OWW  C27  C17  C18  120.16  3.000
 OWW  C16  C17  C18  120.54  3.000
 OWW  H1   C10  C31  107.12  3.000
 OWW  H1   C10  C09  106.67  3.000
 OWW  C31  C10  C09  109.97  3.000
 OWW  H1   C10  C11  107.21  3.000
 OWW  C09  C10  C11  113.72  3.000
 OWW  C31  C10  C11  111.77  3.000
 OWW  H3   C11  H2   107.11  3.000
 OWW  H3   C11  C12  108.95  3.000
 OWW  H2   C11  C12  108.98  3.000
 OWW  H3   C11  C10  110.70  3.000
 OWW  H2   C11  C10  109.18  3.000
 OWW  C12  C11  C10  111.80  3.000
 OWW  H4   C16  C15  119.95  3.000
 OWW  H4   C16  C17  119.42  3.000
 OWW  C15  C16  C17  120.63  3.000
 OWW  C29  C15  C14  122.55  3.000
 OWW  C29  C15  C16  119.48  3.000
 OWW  C14  C15  C16  117.93  3.000
 OWW  O30  C14  N13  123.11  3.000
 OWW  N13  C14  C15  116.00  3.000
 OWW  O30  C14  C15  120.88  3.000
 OWW  H6   C12  H5   107.11  3.000
 OWW  H6   C12  N13  107.64  3.000
 OWW  H5   C12  N13  108.95  3.000
 OWW  H6   C12  C11  110.01  3.000
 OWW  H5   C12  C11  110.56  3.000
 OWW  N13  C12  C11  112.39  3.000
 OWW  O05  C02  F04  112.80  3.000
 OWW  O05  C02  F03  112.85  3.000
 OWW  F04  C02  F03  106.69  3.000
 OWW  F03  C02  F01  108.25  3.000
 OWW  O05  C02  F01  107.73  3.000
 OWW  F04  C02  F01  108.36  3.000
 OWW  O05  C06  C38  119.27  3.000
 OWW  O05  C06  C07  119.46  3.000
 OWW  C38  C06  C07  121.19  3.000
 OWW  H7   C07  C08  120.12  3.000
 OWW  H7   C07  C06  120.76  3.000
 OWW  C08  C07  C06  119.11  3.000
 OWW  H8   C08  C09  120.75  3.000
 OWW  H8   C08  C07  118.07  3.000
 OWW  C09  C08  C07  121.18  3.000
 OWW  C37  C09  C08  118.18  3.000
 OWW  C08  C09  C10  123.06  3.000
 OWW  C37  C09  C10  118.75  3.000
 OWW  H9   C20  N22  104.45  3.000
 OWW  H9   C20  C21  108.17  3.000
 OWW  N22  C20  C21  114.12  3.000
 OWW  H9   C20  C19  106.21  3.000
 OWW  C21  C20  C19  112.11  3.000
 OWW  N22  C20  C19  111.13  3.000
 OWW  H12  C21  H11  108.43  3.000
 OWW  H12  C21  H10  109.03  3.000
 OWW  H11  C21  H10  107.81  3.000
 OWW  H12  C21  C20  111.49  3.000
 OWW  H11  C21  C20  109.90  3.000
 OWW  H10  C21  C20  110.09  3.000
 OWW  H13  C27  C28  120.23  3.000
 OWW  H13  C27  C17  119.69  3.000
 OWW  C28  C27  C17  120.08  3.000
 OWW  H14  C28  C29  119.81  3.000
 OWW  H14  C28  C27  119.86  3.000
 OWW  C29  C28  C27  120.33  3.000
 OWW  H15  C29  C28  118.93  3.000
 OWW  H15  C29  C15  120.87  3.000
 OWW  C28  C29  C15  120.17  3.000
 OWW  C36  C31  C32  118.64  3.000
 OWW  C32  C31  C10  120.77  3.000
 OWW  C36  C31  C10  120.60  3.000
 OWW  H16  C32  C33  119.31  3.000
 OWW  H16  C32  C31  119.99  3.000
 OWW  C33  C32  C31  120.70  3.000
 OWW  H17  C33  C34  119.98  3.000
 OWW  H17  C33  C32  119.79  3.000
 OWW  C34  C33  C32  120.23  3.000
 OWW  H18  C34  C35  120.29  3.000
 OWW  H18  C34  C33  120.18  3.000
 OWW  C35  C34  C33  119.53  3.000
 OWW  H19  C35  C36  119.80  3.000
 OWW  H19  C35  C34  120.15  3.000
 OWW  C36  C35  C34  120.05  3.000
 OWW  H20  C36  C35  119.65  3.000
 OWW  H20  C36  C31  119.49  3.000
 OWW  C35  C36  C31  120.86  3.000
 OWW  H21  C37  C38  118.85  3.000
 OWW  H21  C37  C09  119.66  3.000
 OWW  C38  C37  C09  121.49  3.000
 OWW  H22  C38  C37  120.35  3.000
 OWW  H22  C38  C06  120.80  3.000
 OWW  C37  C38  C06  118.85  3.000
 OWW  H23  N13  C12  117.48  3.000
 OWW  H23  N13  C14  119.53  3.000
 OWW  C12  N13  C14  122.98  3.000
 OWW  O23  N22  C24  114.72  3.000
 OWW  C24  N22  C20  119.56  3.000
 OWW  O23  N22  C20  111.78  3.000
 OWW  H25  N25  H24  117.72  3.000
 OWW  H25  N25  C24  122.28  3.000
 OWW  H24  N25  C24  117.76  3.000
 OWW  H26  O23  N22  105.33  3.000
 OWW  O26  C24  N25  123.96  3.000
 OWW  O26  C24  N22  120.15  3.000
 OWW  N25  C24  N22  115.78  3.000
 OWW  C06  O05  C02  117.77  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
 OWW  CONST_01  C29  C15  C16  C17    0.00   0.0  0
 OWW  CONST_02  C29  C28  C27  C17    0.00   0.0  0
 OWW  CONST_03  C28  C29  C15  C16    0.00   0.0  0
 OWW  CONST_04  C28  C27  C17  C16    0.00   0.0  0
 OWW  CONST_05  C27  C17  C16  C15    0.00   0.0  0
 OWW  CONST_06  C27  C28  C29  C15    0.00   0.0  0
 OWW  CONST_07  C09  C37  C38  C06    0.00   0.0  0
 OWW  CONST_08  C09  C08  C07  C06    0.00   0.0  0
 OWW  CONST_09  C37  C38  C06  C07    0.00   0.0  0
 OWW  CONST_10  C37  C09  C08  C07    0.00   0.0  0
 OWW  CONST_11  C38  C37  C09  C08    0.00   0.0  0
 OWW  CONST_12  C38  C06  C07  C08    0.00   0.0  0
 OWW  CONST_13  C34  C35  C36  C31    0.00   0.0  0
 OWW  CONST_14  C34  C33  C32  C31    0.00   0.0  0
 OWW  CONST_15  C35  C34  C33  C32    0.00   0.0  0
 OWW  CONST_16  C35  C36  C31  C32    0.00   0.0  0
 OWW  CONST_17  C36  C35  C34  C33    0.00   0.0  0
 OWW  CONST_18  C36  C31  C32  C33    0.00   0.0  0
 OWW  CONST_19  C15  C16  C17  C18  180.00   0.0  0
 OWW  CONST_20  C28  C27  C17  C18  180.00   0.0  0
 OWW  CONST_21  C14  C15  C16  C17  180.00   0.0  0
 OWW  CONST_22  C35  C36  C31  C10  180.00   0.0  0
 OWW  CONST_23  C33  C32  C31  C10  180.00   0.0  0
 OWW  CONST_24  C38  C37  C09  C10  180.00   0.0  0
 OWW  CONST_25  C07  C08  C09  C10  180.00   0.0  0
 OWW  CONST_26  C28  C29  C15  C14  180.00   0.0  0
 OWW  CONST_27  O05  C06  C07  C08  180.00   0.0  0
 OWW  CONST_28  O05  C06  C38  C37  180.00   0.0  0
 OWW  CONST_29  H14  C28  C27  C17  180.00   0.0  0
 OWW  CONST_30  H15  C29  C15  C16  180.00   0.0  0
 OWW  CONST_31  H13  C27  C17  C16  180.00   0.0  0
 OWW  CONST_32  H21  C37  C38  C06  180.00   0.0  0
 OWW  CONST_33  H8   C08  C07  C06  180.00   0.0  0
 OWW  CONST_34  H22  C38  C06  C07  180.00   0.0  0
 OWW  CONST_35  H7   C07  C08  C09  180.00   0.0  0
 OWW  CONST_36  H4   C16  C17  C27  180.00   0.0  0
 OWW  CONST_37  H19  C35  C36  C31  180.00   0.0  0
 OWW  CONST_38  H17  C33  C32  C31  180.00   0.0  0
 OWW  CONST_39  H18  C34  C33  C32  180.00   0.0  0
 OWW  CONST_40  H20  C36  C31  C32  180.00   0.0  0
 OWW  CONST_41  H16  C32  C33  C34  180.00   0.0  0
 OWW  CONST_42  C12  N13  C14  C15  180.00   0.0  0
 OWW  CONST_43  H23  N13  C14  C15    0.00   0.0  0
 OWW  CONST_44  O30  C14  N13  C12    0.00   0.0  0
 OWW  CONST_49  H24  N25  C24  O26    0.00   0.0  0
 OWW  CONST_50  H25  N25  C24  O26  180.00   0.0  0
 OWW  Var_01    O30  C14  C15  C16   27.73  30.0  2
 OWW  Var_02    C38  C06  O05  C02   91.99  30.0  3
 OWW  Var_03    F04  C02  O05  C06  -59.97  30.0  3
 OWW  Var_04    N13  C12  C11  C10  177.17  30.0  2
 OWW  Var_05    C14  N13  C12  C11   85.99  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
 OWW  chir_01  C10  C31  C09  C11  negativ
 OWW  chir_02  C20  C19  N22  C21  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
 OWW  plan-1  C18  0.020
 OWW  plan-1  C19  0.020
 OWW  plan-1  C17  0.020
 OWW  plan-1  C16  0.020
 OWW  plan-1  C15  0.020
 OWW  plan-1  C14  0.020
 OWW  plan-1  C27  0.020
 OWW  plan-1  C28  0.020
 OWW  plan-1  C29  0.020
 OWW  plan-1  H4   0.020
 OWW  plan-1  H13  0.020
 OWW  plan-1  H14  0.020
 OWW  plan-1  H15  0.020
 OWW  plan-2  C10  0.020
 OWW  plan-2  C31  0.020
 OWW  plan-2  C32  0.020
 OWW  plan-2  C33  0.020
 OWW  plan-2  C34  0.020
 OWW  plan-2  C35  0.020
 OWW  plan-2  C36  0.020
 OWW  plan-2  H16  0.020
 OWW  plan-2  H17  0.020
 OWW  plan-2  H18  0.020
 OWW  plan-2  H19  0.020
 OWW  plan-2  H20  0.020
 OWW  plan-3  C10  0.020
 OWW  plan-3  C06  0.020
 OWW  plan-3  C07  0.020
 OWW  plan-3  C08  0.020
 OWW  plan-3  C09  0.020
 OWW  plan-3  C37  0.020
 OWW  plan-3  C38  0.020
 OWW  plan-3  H7   0.020
 OWW  plan-3  H8   0.020
 OWW  plan-3  H21  0.020
 OWW  plan-3  H22  0.020
 OWW  plan-3  O05  0.020
 OWW  plan-4  C15  0.020
 OWW  plan-4  C14  0.020
 OWW  plan-4  C12  0.020
 OWW  plan-4  N13  0.020
 OWW  plan-4  O30  0.020
 OWW  plan-4  H23  0.020
 OWW  plan-5  C20  0.020
 OWW  plan-5  N22  0.020
 OWW  plan-5  N25  0.020
 OWW  plan-5  O23  0.020
 OWW  plan-5  O26  0.020
 OWW  plan-5  H24  0.020
 OWW  plan-5  H25  0.020
 OWW  plan-5  C24  0.020

