# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 12:22:53 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]2CNC[C@H]2Cc3ccccc3)C(C)C
#
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
 0LT  0LT  N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide  ligand  71  33  .  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_0LT
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
 0LT  C1   C  C     0   0.511  -0.3151   1.4047   1.2610
 0LT  N2   N  NT    0  -0.429   0.6318   1.4492   0.3048
 0LT  C3   C  CH2   0  -0.325   2.0105   1.1497   0.6707
 0LT  C4   C  CR6   0  -0.088  -1.7199   1.7682   0.8802
 0LT  C5   C  CR15  0  -0.228   2.4000  -0.3183   0.5621
 0LT  C6   C  CR16  0  -0.393  -2.6108   0.7513   0.5282
 0LT  C7   C  CR6   0   0.331  -3.9383   1.0409   0.2639
 0LT  N8   N  NR15  0  -0.608   2.7603  -2.3907   1.5084
 0LT  C9   C  CR15  0  -0.248   3.9290  -0.5076   0.6726
 0LT  O10  O  O     0  -0.493  -0.0847   1.0762   2.4184
 0LT  C11  C  CR6   0   0.299  -4.3934   2.3740   0.3557
 0LT  C12  C  CR16  0  -0.276  -2.1679   3.0699   0.9786
 0LT  C13  C  CH2   0  -0.533   4.5962  -0.5234  -0.7055
 0LT  C14  C  CH1   0  -0.126   0.3718   1.9579  -1.0467
 0LT  C15  C  CR16  0  -0.375  -3.5031   3.3721   0.7125
 0LT  C16  C  CH2   0  -0.267   1.8579  -1.2592   1.6322
 0LT  C17  C  CH2   0  -0.269   4.0987  -1.8165   1.4696
 0LT  O18  O  O2    0  -0.467  -4.8687   0.1351  -0.0843
 0LT  C19  C  CR6   0   0.156   6.0974  -0.5450  -0.6411
 0LT  O20  O  O2    0  -0.462  -5.6962   2.5602   0.0802
 0LT  C21  C  CH2   0  -0.500  -5.7207  -2.0331  -0.5265
 0LT  O22  O  O2    0  -0.485  -6.5444  -4.2154  -0.9923
 0LT  C23  C  CH2   0  -0.181  -4.4855  -1.2260  -0.1838
 0LT  C24  C  CH2   0  -0.127  -5.3730  -3.5009  -0.6902
 0LT  C25  C  CH3   0  -0.644   0.8498   3.3977  -1.1956
 0LT  C26  C  CH3   0  -0.664   0.9555   1.0537  -2.1246
 0LT  C27  C  CR16  0  -0.308   6.8063   0.5891  -0.2444
 0LT  C28  C  CR16  0  -0.323   6.8155  -1.6969  -0.9508
 0LT  C29  C  CH3   0  -0.437  -6.2076   3.8766   0.1325
 0LT  C30  C  CH3   0  -0.398  -6.3075  -5.5875  -1.1745
 0LT  C31  C  CR16  0  -0.240   8.1909   0.5714  -0.1576
 0LT  C32  C  CR16  0  -0.241   8.2029  -1.7205  -0.8660
 0LT  C33  C  CR16  0  -0.274   8.8957  -0.5861  -0.4678
 0LT  H1   H  HCH2  0   0.249   2.6580   1.7332   0.0126
 0LT  H2   H  HCH2  0   0.258   2.2055   1.5114   1.6818
 0LT  H3   H  HCR5  0   0.245   2.0780  -0.6991  -0.4124
 0LT  H4   H  HCR6  0   0.283  -2.2464  -0.2653   0.4541
 0LT  H5   H  HNR5  0   0.346   2.6575  -3.0418   2.2754
 0LT  H7   H  HCR5  0   0.242   4.3531   0.3202   1.2505
 0LT  H8   H  HCR6  0   0.257  -1.4918   3.8690   1.2549
 0LT  H9   H  HCH2  0   0.245   4.2350  -1.3937  -1.2608
 0LT  H10  H  HCH2  0   0.248   4.2672   0.3581  -1.2651
 0LT  H11  H  HCH1  0   0.268  -0.7090   1.9527  -1.1805
 0LT  H12  H  HCR6  0   0.285  -3.8285   4.4004   0.7924
 0LT  H13  H  HCH2  0   0.192   1.8986  -0.7739   2.6182
 0LT  H14  H  HCH2  0   0.223   0.8239  -1.5600   1.4536
 0LT  H15  H  HCH2  0   0.203   4.4925  -1.5905   2.4699
 0LT  H16  H  HCH2  0   0.221   4.8047  -2.5062   0.9988
 0LT  H17  H  HCH2  0   0.242  -6.4653  -1.9175   0.2652
 0LT  H18  H  HCH2  0   0.242  -6.1583  -1.6566  -1.4550
 0LT  H19  H  HCH2  0   0.226  -3.7203  -1.3487  -0.9594
 0LT  H20  H  HCH2  0   0.227  -4.0534  -1.5701   0.7631
 0LT  H21  H  HCH2  0   0.199  -4.6281  -3.6235  -1.4902
 0LT  H22  H  HCH2  0   0.198  -4.9110  -3.8844   0.2317
 0LT  H23  H  HCH3  0   0.228   1.9294   3.4878  -1.0626
 0LT  H24  H  HCH3  0   0.236   0.6100   3.7717  -2.1915
 0LT  H25  H  HCH3  0   0.233   0.3647   4.0486  -0.4675
 0LT  H26  H  HCH3  0   0.239   0.5786   0.0347  -2.0370
 0LT  H27  H  HCH3  0   0.248   0.6625   1.4313  -3.1042
 0LT  H28  H  HCH3  0   0.225   2.0462   1.0228  -2.1015
 0LT  H29  H  HCR6  0   0.244   6.2695   1.5000  -0.0033
 0LT  H30  H  HCR6  0   0.246   6.2841  -2.5863  -1.2693
 0LT  H31  H  HCH3  0   0.229  -6.1267   4.3073   1.1341
 0LT  H32  H  HCH3  0   0.229  -5.7056   4.5386  -0.5783
 0LT  H33  H  HCH3  0   0.260  -7.2593   3.8097  -0.1350
 0LT  H34  H  HCH3  0   0.234  -7.2543  -6.0630  -1.4290
 0LT  H35  H  HCH3  0   0.204  -5.5957  -5.7782  -1.9870
 0LT  H36  H  HCH3  0   0.204  -5.9157  -6.0634  -0.2674
 0LT  H37  H  HCR6  0   0.252   8.7216   1.4631   0.1511
 0LT  H38  H  HCR6  0   0.252   8.7410  -2.6265  -1.1149
 0LT  H39  H  HCR6  0   0.253   9.9760  -0.6007  -0.4029

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
 0LT  C30  O22  single    1.404  0.020  1.404
 0LT  C31  C27  aromatic  1.387  0.020  1.387
 0LT  C31  C33  aromatic  1.390  0.020  1.390
 0LT  C27  C19  aromatic  1.395  0.020  1.395
 0LT  O22  C24  single    1.405  0.020  1.405
 0LT  C33  C32  aromatic  1.388  0.020  1.388
 0LT  N8   C16  single    1.453  0.020  1.453
 0LT  N8   C17  single    1.457  0.020  1.457
 0LT  C19  C13  single    1.503  0.020  1.503
 0LT  C19  C28  aromatic  1.392  0.020  1.392
 0LT  C24  C21  single    1.517  0.020  1.517
 0LT  C16  C5   single    1.524  0.020  1.524
 0LT  C13  C9   single    1.531  0.020  1.531
 0LT  C32  C28  aromatic  1.390  0.020  1.390
 0LT  C17  C9   single    1.542  0.020  1.542
 0LT  C9   C5   single    1.545  0.020  1.545
 0LT  C23  C21  single    1.515  0.020  1.515
 0LT  C23  O18  single    1.418  0.020  1.418
 0LT  C5   C3   single    1.523  0.020  1.523
 0LT  O18  C7   single    1.344  0.020  1.344
 0LT  C3   N2   single    1.457  0.020  1.457
 0LT  O10  C1   double    1.225  0.020  1.225
 0LT  C6   C7   aromatic  1.384  0.020  1.384
 0LT  C6   C4   aromatic  1.397  0.020  1.397
 0LT  C25  C14  single    1.524  0.020  1.524
 0LT  N2   C1   single    1.347  0.020  1.347
 0LT  N2   C14  single    1.467  0.020  1.467
 0LT  C7   C11  aromatic  1.412  0.020  1.412
 0LT  C1   C4   single    1.500  0.020  1.500
 0LT  C4   C12  aromatic  1.380  0.020  1.380
 0LT  C14  C26  single    1.523  0.020  1.523
 0LT  C11  O20  single    1.345  0.020  1.345
 0LT  C11  C15  aromatic  1.384  0.020  1.384
 0LT  O20  C29  single    1.413  0.020  1.413
 0LT  C12  C15  aromatic  1.395  0.020  1.395
 0LT  C3   H1   single    0.970  0.020  1.090
 0LT  C3   H2   single    0.970  0.020  1.090
 0LT  C5   H3   single    0.970  0.020  1.090
 0LT  C6   H4   single    0.930  0.020  1.080
 0LT  N8   H5   single    0.890  0.020  1.040
 0LT  C9   H7   single    0.970  0.020  1.090
 0LT  C12  H8   single    0.930  0.020  1.080
 0LT  C13  H9   single    0.970  0.020  1.090
 0LT  C13  H10  single    0.970  0.020  1.090
 0LT  C14  H11  single    0.970  0.020  1.090
 0LT  C15  H12  single    0.930  0.020  1.080
 0LT  C16  H13  single    0.970  0.020  1.090
 0LT  C16  H14  single    0.970  0.020  1.090
 0LT  C17  H15  single    0.970  0.020  1.090
 0LT  C17  H16  single    0.970  0.020  1.090
 0LT  C21  H17  single    0.970  0.020  1.090
 0LT  C21  H18  single    0.970  0.020  1.090
 0LT  C23  H19  single    0.970  0.020  1.090
 0LT  C23  H20  single    0.970  0.020  1.090
 0LT  C24  H21  single    0.970  0.020  1.090
 0LT  C24  H22  single    0.970  0.020  1.090
 0LT  C25  H23  single    0.970  0.020  1.090
 0LT  C25  H24  single    0.970  0.020  1.090
 0LT  C25  H25  single    0.970  0.020  1.090
 0LT  C26  H26  single    0.970  0.020  1.090
 0LT  C26  H27  single    0.970  0.020  1.090
 0LT  C26  H28  single    0.970  0.020  1.090
 0LT  C27  H29  single    0.930  0.020  1.080
 0LT  C28  H30  single    0.930  0.020  1.080
 0LT  C29  H31  single    0.970  0.020  1.090
 0LT  C29  H32  single    0.970  0.020  1.090
 0LT  C29  H33  single    0.970  0.020  1.090
 0LT  C30  H34  single    0.970  0.020  1.090
 0LT  C30  H35  single    0.970  0.020  1.090
 0LT  C30  H36  single    0.970  0.020  1.090
 0LT  C31  H37  single    0.930  0.020  1.080
 0LT  C32  H38  single    0.930  0.020  1.080
 0LT  C33  H39  single    0.930  0.020  1.080

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
 0LT  O10  C1   C4   118.75  3.000
 0LT  C4   C1   N2   118.05  3.000
 0LT  O10  C1   N2   123.20  3.000
 0LT  C14  N2   C3   118.04  3.000
 0LT  C14  N2   C1   122.75  3.000
 0LT  C3   N2   C1   118.69  3.000
 0LT  H2   C3   H1   105.97  3.000
 0LT  H2   C3   C5   109.87  3.000
 0LT  H1   C3   C5   108.69  3.000
 0LT  H2   C3   N2   109.48  3.000
 0LT  H1   C3   N2   107.44  3.000
 0LT  C5   C3   N2   114.97  3.000
 0LT  C12  C4   C6   119.84  3.000
 0LT  C12  C4   C1   120.95  3.000
 0LT  C6   C4   C1   119.00  3.000
 0LT  H3   C5   C16  107.80  3.000
 0LT  H3   C5   C9   108.19  3.000
 0LT  C16  C5   C9   103.07  3.000
 0LT  H3   C5   C3   108.88  3.000
 0LT  C9   C5   C3   111.48  3.000
 0LT  C16  C5   C3   117.00  3.000
 0LT  H4   C6   C7   120.42  3.000
 0LT  H4   C6   C4   119.09  3.000
 0LT  C7   C6   C4   120.49  3.000
 0LT  O18  C7   C11  115.47  3.000
 0LT  C11  C7   C6   119.63  3.000
 0LT  O18  C7   C6   124.90  3.000
 0LT  H5   N8   C17  111.55  3.000
 0LT  H5   N8   C16  111.94  3.000
 0LT  C17  N8   C16  105.42  3.000
 0LT  H7   C9   C17  109.04  3.000
 0LT  H7   C9   C13  108.30  3.000
 0LT  C17  C9   C13  114.11  3.000
 0LT  H7   C9   C5   109.18  3.000
 0LT  C17  C9   C5   104.47  3.000
 0LT  C13  C9   C5   111.60  3.000
 0LT  O20  C11  C15  125.18  3.000
 0LT  C15  C11  C7   119.36  3.000
 0LT  O20  C11  C7   115.46  3.000
 0LT  H8   C12  C15  119.13  3.000
 0LT  H8   C12  C4   120.77  3.000
 0LT  C15  C12  C4   120.10  3.000
 0LT  H10  C13  H9   106.38  3.000
 0LT  H10  C13  C19  109.49  3.000
 0LT  H9   C13  C19  109.89  3.000
 0LT  H10  C13  C9   108.71  3.000
 0LT  H9   C13  C9   108.75  3.000
 0LT  C19  C13  C9   113.38  3.000
 0LT  H11  C14  C26  106.89  3.000
 0LT  H11  C14  C25  107.68  3.000
 0LT  C26  C14  C25  111.80  3.000
 0LT  H11  C14  N2   106.70  3.000
 0LT  C26  C14  N2   112.21  3.000
 0LT  C25  C14  N2   111.22  3.000
 0LT  H12  C15  C12  118.68  3.000
 0LT  H12  C15  C11  120.74  3.000
 0LT  C12  C15  C11  120.58  3.000
 0LT  H14  C16  H13  107.66  3.000
 0LT  H14  C16  N8   111.09  3.000
 0LT  H13  C16  N8   113.40  3.000
 0LT  H14  C16  C5   113.08  3.000
 0LT  H13  C16  C5   110.11  3.000
 0LT  N8   C16  C5   101.54  3.000
 0LT  H16  C17  H15  106.88  3.000
 0LT  H16  C17  C9   112.57  3.000
 0LT  H15  C17  C9   109.61  3.000
 0LT  H16  C17  N8   110.85  3.000
 0LT  H15  C17  N8   112.72  3.000
 0LT  C9   C17  N8   104.32  3.000
 0LT  C23  O18  C7   118.55  3.000
 0LT  C28  C19  C27  118.28  3.000
 0LT  C28  C19  C13  121.17  3.000
 0LT  C27  C19  C13  120.54  3.000
 0LT  C29  O20  C11  118.17  3.000
 0LT  H18  C21  H17  107.83  3.000
 0LT  H18  C21  C24  109.47  3.000
 0LT  H17  C21  C24  109.66  3.000
 0LT  H18  C21  C23  109.58  3.000
 0LT  H17  C21  C23  109.59  3.000
 0LT  C24  C21  C23  110.67  3.000
 0LT  C30  O22  C24  112.59  3.000
 0LT  H20  C23  H19  107.51  3.000
 0LT  H20  C23  C21  110.47  3.000
 0LT  H19  C23  C21  110.45  3.000
 0LT  H20  C23  O18  110.32  3.000
 0LT  H19  C23  O18  110.23  3.000
 0LT  C21  C23  O18  107.88  3.000
 0LT  H22  C24  H21  106.63  3.000
 0LT  H22  C24  O22  110.67  3.000
 0LT  H21  C24  O22  110.58  3.000
 0LT  H22  C24  C21  110.07  3.000
 0LT  H21  C24  C21  109.97  3.000
 0LT  O22  C24  C21  108.91  3.000
 0LT  H25  C25  H24  107.89  3.000
 0LT  H25  C25  H23  108.02  3.000
 0LT  H24  C25  H23  107.48  3.000
 0LT  H25  C25  C14  111.04  3.000
 0LT  H24  C25  C14  110.13  3.000
 0LT  H23  C25  C14  112.11  3.000
 0LT  H28  C26  H27  107.30  3.000
 0LT  H28  C26  H26  108.50  3.000
 0LT  H27  C26  H26  107.65  3.000
 0LT  H28  C26  C14  112.63  3.000
 0LT  H27  C26  C14  109.11  3.000
 0LT  H26  C26  C14  111.44  3.000
 0LT  H29  C27  C31  119.39  3.000
 0LT  H29  C27  C19  119.64  3.000
 0LT  C31  C27  C19  120.97  3.000
 0LT  H30  C28  C32  119.56  3.000
 0LT  H30  C28  C19  119.43  3.000
 0LT  C32  C28  C19  121.01  3.000
 0LT  H33  C29  H32  108.76  3.000
 0LT  H33  C29  H31  108.74  3.000
 0LT  H32  C29  H31  108.85  3.000
 0LT  H33  C29  O20  106.48  3.000
 0LT  H32  C29  O20  111.95  3.000
 0LT  H31  C29  O20  111.97  3.000
 0LT  H36  C30  H35  107.78  3.000
 0LT  H36  C30  H34  108.32  3.000
 0LT  H35  C30  H34  108.37  3.000
 0LT  H36  C30  O22  112.14  3.000
 0LT  H35  C30  O22  112.05  3.000
 0LT  H34  C30  O22  108.06  3.000
 0LT  H37  C31  C33  120.06  3.000
 0LT  H37  C31  C27  119.77  3.000
 0LT  C33  C31  C27  120.17  3.000
 0LT  H38  C32  C33  120.12  3.000
 0LT  H38  C32  C28  119.75  3.000
 0LT  C33  C32  C28  120.13  3.000
 0LT  H39  C33  C32  120.30  3.000
 0LT  H39  C33  C31  120.26  3.000
 0LT  C32  C33  C31  119.44  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
 0LT  CONST_01  C11  C7   C6   C4      0.00   0.0  0
 0LT  CONST_02  C11  C15  C12  C4      0.00   0.0  0
 0LT  CONST_03  C15  C11  C7   C6      0.00   0.0  0
 0LT  CONST_04  C15  C12  C4   C6      0.00   0.0  0
 0LT  CONST_05  C12  C4   C6   C7      0.00   0.0  0
 0LT  CONST_06  C12  C15  C11  C7      0.00   0.0  0
 0LT  CONST_07  C33  C31  C27  C19     0.00   0.0  0
 0LT  CONST_08  C33  C32  C28  C19     0.00   0.0  0
 0LT  CONST_09  C32  C33  C31  C27     0.00   0.0  0
 0LT  CONST_10  C32  C28  C19  C27     0.00   0.0  0
 0LT  CONST_11  C31  C27  C19  C28     0.00   0.0  0
 0LT  CONST_12  C31  C33  C32  C28     0.00   0.0  0
 0LT  CONST_13  C7   C6   C4   C1    180.00   0.0  0
 0LT  CONST_14  C15  C12  C4   C1    180.00   0.0  0
 0LT  CONST_15  O18  C7   C6   C4    180.00   0.0  0
 0LT  CONST_16  O20  C11  C7   C6    180.00   0.0  0
 0LT  CONST_17  O20  C11  C15  C12   180.00   0.0  0
 0LT  CONST_18  C31  C27  C19  C13   180.00   0.0  0
 0LT  CONST_19  C32  C28  C19  C13   180.00   0.0  0
 0LT  CONST_20  O18  C7   C11  C15   180.00   0.0  0
 0LT  CONST_21  H12  C15  C12  C4    180.00   0.0  0
 0LT  CONST_22  H8   C12  C4   C6    180.00   0.0  0
 0LT  CONST_23  H4   C6   C7   C11   180.00   0.0  0
 0LT  CONST_24  H37  C31  C27  C19   180.00   0.0  0
 0LT  CONST_25  H38  C32  C28  C19   180.00   0.0  0
 0LT  CONST_26  H39  C33  C31  C27   180.00   0.0  0
 0LT  CONST_27  H30  C28  C19  C27   180.00   0.0  0
 0LT  CONST_28  H29  C27  C19  C28   180.00   0.0  0
 0LT  CONST_29  C4   C1   N2   C3    180.00   0.0  0
 0LT  CONST_30  C14  N2   C1   C4      0.00   0.0  0
 0LT  CONST_31  O10  C1   N2   C3      0.00   0.0  0
 0LT  CONST_32  C14  N2   C1   O10   180.00   0.0  0
 0LT  Var_01    C17  N8   C16  C5     47.20  30.0  1
 0LT  Var_02    C16  N8   C17  C9    -36.45  30.0  1
 0LT  Var_03    C27  C19  C13  C9    -71.97  30.0  1
 0LT  Var_04    C6   C4   C1   N2     94.87  30.0  2
 0LT  Var_05    C5   C3   N2   C1     89.71  30.0  2
 0LT  Var_06    C21  C23  O18  C7    177.55  30.0  1
 0LT  Var_07    H31  C29  O20  C11   -62.19  30.0  3
 0LT  Var_08    C25  C14  N2   C1     99.20  30.0  3
 0LT  Var_09    C24  C21  C23  O18   178.29  30.0  3
 0LT  Var_10    C23  C21  C24  O22   179.37  30.0  3
 0LT  Var_11    H23  C25  C14  N2     62.78  30.0  3
 0LT  Var_12    H26  C26  C14  N2     56.54  30.0  3
 0LT  Var_13    H34  C30  O22  C24  -178.56  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
 0LT  chir_01  C5  C16  C9   C3   positiv
 0LT  chir_02  C9  C5   C17  C13  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
 0LT  plan-1  C1   0.020
 0LT  plan-1  C4   0.020
 0LT  plan-1  C6   0.020
 0LT  plan-1  C7   0.020
 0LT  plan-1  C11  0.020
 0LT  plan-1  C12  0.020
 0LT  plan-1  C15  0.020
 0LT  plan-1  O18  0.020
 0LT  plan-1  O20  0.020
 0LT  plan-1  H4   0.020
 0LT  plan-1  H8   0.020
 0LT  plan-1  H12  0.020
 0LT  plan-2  C13  0.020
 0LT  plan-2  C19  0.020
 0LT  plan-2  C27  0.020
 0LT  plan-2  C28  0.020
 0LT  plan-2  C31  0.020
 0LT  plan-2  C32  0.020
 0LT  plan-2  C33  0.020
 0LT  plan-2  H29  0.020
 0LT  plan-2  H30  0.020
 0LT  plan-2  H37  0.020
 0LT  plan-2  H38  0.020
 0LT  plan-2  H39  0.020
 0LT  plan-3  C1   0.020
 0LT  plan-3  N2   0.020
 0LT  plan-3  C3   0.020
 0LT  plan-3  C4   0.020
 0LT  plan-3  O10  0.020
 0LT  plan-3  C14  0.020

