# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 22:49:41 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC1=CC(=CC=CC1=O)c2ccc3n(CCN4CCOCC4)c(CCc5ccccc5)nc3c2
#
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
 3OT  3OT  2-methoxy-4-{1-[2-(morpholin-4-yl)ethyl]-2-(2-phenylethyl)-1H-benzimidazol-5-yl}cyclohepta-2,4,6-trien-1-one  ligand  66  35  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3OT
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
 3OT  N3   N  NT    0  -0.430  -3.1764   2.9291  -0.1695
 3OT  C4   C  C     0   0.147   4.3591  -0.7784   0.2843
 3OT  N2   N  NR5   0  -0.539  -1.1911  -0.1973   0.2520
 3OT  C7   C  C1    0  -0.390   7.3305  -1.7851   0.4383
 3OT  C6   C  C1    0  -0.206   6.1702  -2.4368   0.7197
 3OT  C9   C  CR6   0   0.036   2.8918  -0.5615   0.3020
 3OT  C13  C  CR56  0   0.151   0.6661  -1.3078  -0.1575
 3OT  C20  C  CH2   0  -0.188  -4.7979   4.6055  -0.8471
 3OT  C21  C  CH2   0  -0.305  -3.7940   3.5707  -1.3167
 3OT  C8   C  C     0   0.323   7.5925  -0.4397  -0.0041
 3OT  C18  C  CH2   0  -0.314  -2.5528   3.9308   0.6791
 3OT  C16  C  CH2   0  -0.350  -2.1322   0.8494   0.5853
 3OT  C19  C  CH2   0  -0.184  -3.5800   4.9657   1.0981
 3OT  C26  C  CR16  0  -0.240  -6.4523  -4.5898  -0.5099
 3OT  C1   C  CH3   0  -0.452   6.1645   2.7476  -1.0487
 3OT  C2   C  C     0   0.349   6.4874   0.5104  -0.2808
 3OT  C3   C  C1    0  -0.457   5.1400   0.3296  -0.1541
 3OT  C5   C  C1    0  -0.342   4.8292  -2.0034   0.6726
 3OT  O2   O  O     0  -0.460   8.7464  -0.0577  -0.1758
 3OT  C10  C  CR16  0  -0.317   2.3647   0.6389   0.8211
 3OT  C11  C  CR16  0  -0.295   1.0057   0.8845   0.8692
 3OT  C12  C  CR56  0   0.343   0.1703  -0.1069   0.3709
 3OT  C14  C  CR16  0  -0.383   2.0368  -1.5417  -0.1897
 3OT  N1   N  N     0  -0.477  -0.3750  -2.0883  -0.5961
 3OT  C15  C  CR5   0   0.452  -1.4551  -1.3985  -0.3448
 3OT  C17  C  CH2   0  -0.270  -2.2723   1.8658  -0.5450
 3OT  O3   O  O2    0  -0.485  -4.1927   5.5731  -0.0175
 3OT  C22  C  CH2   0  -0.556  -2.8407  -1.8701  -0.6140
 3OT  C23  C  CH2   0  -0.525  -3.4931  -2.5000   0.6284
 3OT  C24  C  CR6   0   0.131  -4.8997  -2.9395   0.3342
 3OT  C25  C  CR16  0  -0.306  -5.1564  -4.2011  -0.1977
 3OT  C27  C  CR16  0  -0.271  -7.5127  -3.7188  -0.2948
 3OT  C28  C  CR16  0  -0.240  -7.2681  -2.4579   0.2335
 3OT  C29  C  CR16  0  -0.308  -5.9704  -2.0735   0.5435
 3OT  H7   H  H     0   0.271   8.2395  -2.3606   0.5720
 3OT  H6   H  H     0   0.282   6.2958  -3.4618   1.0494
 3OT  H19  H  HCH2  0   0.238  -5.2257   5.1289  -1.7033
 3OT  H20  H  HCH2  0   0.201  -5.6163   4.1012  -0.3142
 3OT  H21  H  HCH2  0   0.202  -3.0495   4.0542  -1.9718
 3OT  H22  H  HCH2  0   0.245  -4.3142   2.8198  -1.9160
 3OT  H16  H  HCH2  0   0.245  -2.1497   3.4672   1.5825
 3OT  H15  H  HCH2  0   0.204  -1.7113   4.4266   0.1654
 3OT  H12  H  HCH2  0   0.272  -3.1032   0.4057   0.8002
 3OT  H11  H  HCH2  0   0.276  -1.7970   1.3174   1.5109
 3OT  H17  H  HCH2  0   0.201  -4.3348   4.4867   1.7379
 3OT  H18  H  HCH2  0   0.238  -3.1002   5.7550   1.6783
 3OT  H28  H  HCR6  0   0.255  -6.6356  -5.5751  -0.9193
 3OT  H2   H  HCH3  0   0.273   6.8250   3.5496  -1.3670
 3OT  H1   H  HCH3  0   0.241   5.4824   2.5035  -1.8663
 3OT  H3   H  HCH3  0   0.239   5.5837   3.0858  -0.1873
 3OT  H4   H  H     0   0.296   4.5353   1.1738  -0.4587
 3OT  H5   H  H     0   0.272   4.0969  -2.7310   0.9985
 3OT  H8   H  HCR6  0   0.263   3.0385   1.3877   1.2183
 3OT  H9   H  HCR6  0   0.268   0.6267   1.8118   1.2790
 3OT  H10  H  HCR6  0   0.261   2.4239  -2.4593  -0.6147
 3OT  H13  H  HCH2  0   0.247  -2.6825   1.3500  -1.4170
 3OT  H14  H  HCH2  0   0.217  -1.2794   2.2412  -0.8415
 3OT  H23  H  HCH2  0   0.267  -3.4621  -1.0501  -0.9831
 3OT  H24  H  HCH2  0   0.285  -2.7926  -2.6112  -1.4123
 3OT  H25  H  HCH2  0   0.267  -2.8887  -3.3505   0.9509
 3OT  H26  H  HCH2  0   0.259  -3.4950  -1.7844   1.4545
 3OT  H27  H  HCR6  0   0.248  -4.3352  -4.8890  -0.3645
 3OT  H29  H  HCR6  0   0.255  -8.5235  -4.0231  -0.5333
 3OT  H30  H  HCR6  0   0.254  -8.0889  -1.7740   0.4081
 3OT  H31  H  HCR6  0   0.247  -5.7878  -1.0889   0.9598
 3OT  O1   O  O2    0  -0.432   7.0032   1.6555  -0.7190

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
 3OT  C1   O1   single    1.416  0.020  1.416
 3OT  O1   C2   single    1.330  0.020  1.330
 3OT  O2   C8   double    1.227  0.020  1.227
 3OT  C23  C24  single    1.503  0.020  1.503
 3OT  C23  C22  single    1.538  0.020  1.538
 3OT  C2   C8   single    1.483  0.020  1.483
 3OT  C2   C3   double    1.365  0.020  1.365
 3OT  C29  C24  aromatic  1.393  0.020  1.393
 3OT  C29  C28  aromatic  1.389  0.020  1.389
 3OT  C8   C7   single    1.440  0.020  1.440
 3OT  N1   C13  aromatic  1.373  0.020  1.373
 3OT  N1   C15  aromatic  1.306  0.020  1.306
 3OT  C24  C25  aromatic  1.393  0.020  1.393
 3OT  C3   C4   single    1.425  0.020  1.425
 3OT  C22  C15  single    1.488  0.020  1.488
 3OT  C28  C27  aromatic  1.389  0.020  1.389
 3OT  C14  C13  aromatic  1.391  0.020  1.391
 3OT  C14  C9   aromatic  1.391  0.020  1.391
 3OT  C13  C12  aromatic  1.403  0.020  1.403
 3OT  C15  N2   aromatic  1.367  0.020  1.367
 3OT  C25  C26  aromatic  1.388  0.020  1.388
 3OT  C7   C6   double    1.360  0.020  1.360
 3OT  C4   C9   single    1.483  0.020  1.483
 3OT  C4   C5   double    1.368  0.020  1.368
 3OT  C27  C26  aromatic  1.389  0.020  1.389
 3OT  C9   C10  aromatic  1.410  0.020  1.410
 3OT  C6   C5   single    1.410  0.020  1.410
 3OT  N2   C12  aromatic  1.370  0.020  1.370
 3OT  N2   C16  single    1.447  0.020  1.447
 3OT  C12  C11  aromatic  1.389  0.020  1.389
 3OT  C10  C11  aromatic  1.382  0.020  1.382
 3OT  C16  C17  single    1.527  0.020  1.527
 3OT  C17  N3   single    1.445  0.020  1.445
 3OT  N3   C21  single    1.452  0.020  1.452
 3OT  N3   C18  single    1.453  0.020  1.453
 3OT  C20  C21  single    1.516  0.020  1.516
 3OT  C20  O3   single    1.411  0.020  1.411
 3OT  C19  C18  single    1.517  0.020  1.517
 3OT  C19  O3   single    1.410  0.020  1.410
 3OT  C7   H7   single    0.930  0.020  1.080
 3OT  C6   H6   single    0.930  0.020  1.080
 3OT  C20  H19  single    0.970  0.020  1.090
 3OT  C20  H20  single    0.970  0.020  1.090
 3OT  C21  H21  single    0.970  0.020  1.090
 3OT  C21  H22  single    0.970  0.020  1.090
 3OT  C18  H16  single    0.970  0.020  1.090
 3OT  C18  H15  single    0.970  0.020  1.090
 3OT  C16  H12  single    0.970  0.020  1.090
 3OT  C16  H11  single    0.970  0.020  1.090
 3OT  C19  H17  single    0.970  0.020  1.090
 3OT  C19  H18  single    0.970  0.020  1.090
 3OT  C26  H28  single    0.930  0.020  1.080
 3OT  C1   H2   single    0.970  0.020  1.090
 3OT  C1   H1   single    0.970  0.020  1.090
 3OT  C1   H3   single    0.970  0.020  1.090
 3OT  C3   H4   single    0.930  0.020  1.080
 3OT  C5   H5   single    0.930  0.020  1.080
 3OT  C10  H8   single    0.930  0.020  1.080
 3OT  C11  H9   single    0.930  0.020  1.080
 3OT  C14  H10  single    0.930  0.020  1.080
 3OT  C17  H13  single    0.970  0.020  1.090
 3OT  C17  H14  single    0.970  0.020  1.090
 3OT  C22  H23  single    0.970  0.020  1.090
 3OT  C22  H24  single    0.970  0.020  1.090
 3OT  C23  H25  single    0.970  0.020  1.090
 3OT  C23  H26  single    0.970  0.020  1.090
 3OT  C25  H27  single    0.930  0.020  1.080
 3OT  C27  H29  single    0.930  0.020  1.080
 3OT  C28  H30  single    0.930  0.020  1.080
 3OT  C29  H31  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
 3OT  C17  N3   C18  112.98  3.000
 3OT  C18  N3   C21  109.83  3.000
 3OT  C17  N3   C21  112.70  3.000
 3OT  C5   C4   C3   126.53  3.000
 3OT  C5   C4   C9   117.86  3.000
 3OT  C3   C4   C9   115.60  3.000
 3OT  C15  N2   C12  106.73  3.000
 3OT  C12  N2   C16  125.37  3.000
 3OT  C15  N2   C16  127.65  3.000
 3OT  H7   C7   C8   112.40  3.000
 3OT  H7   C7   C6   115.81  3.000
 3OT  C8   C7   C6   131.78  3.000
 3OT  H6   C6   C5   114.26  3.000
 3OT  H6   C6   C7   114.65  3.000
 3OT  C5   C6   C7   131.08  3.000
 3OT  C14  C9   C10  120.02  3.000
 3OT  C10  C9   C4   119.92  3.000
 3OT  C14  C9   C4   120.06  3.000
 3OT  N1   C13  C14  130.11  3.000
 3OT  C14  C13  C12  120.07  3.000
 3OT  N1   C13  C12  109.82  3.000
 3OT  H20  C20  H19  107.98  3.000
 3OT  H20  C20  O3   110.42  3.000
 3OT  H19  C20  O3   107.50  3.000
 3OT  H20  C20  C21  109.27  3.000
 3OT  H19  C20  C21  110.12  3.000
 3OT  O3   C20  C21  111.48  3.000
 3OT  H22  C21  H21  107.26  3.000
 3OT  H22  C21  C20  108.89  3.000
 3OT  H21  C21  C20  109.37  3.000
 3OT  H22  C21  N3   109.40  3.000
 3OT  H21  C21  N3   112.06  3.000
 3OT  C20  C21  N3   109.78  3.000
 3OT  O2   C8   C2   118.35  3.000
 3OT  C2   C8   C7   121.33  3.000
 3OT  O2   C8   C7   120.31  3.000
 3OT  H15  C18  H16  107.11  3.000
 3OT  H15  C18  C19  109.78  3.000
 3OT  H16  C18  C19  108.12  3.000
 3OT  H15  C18  N3   111.40  3.000
 3OT  H16  C18  N3   110.41  3.000
 3OT  C19  C18  N3   109.93  3.000
 3OT  H11  C16  H12  106.35  3.000
 3OT  H11  C16  C17  111.78  3.000
 3OT  H12  C16  C17  109.61  3.000
 3OT  H11  C16  N2   107.84  3.000
 3OT  H12  C16  N2   109.31  3.000
 3OT  C17  C16  N2   111.77  3.000
 3OT  H18  C19  H17  107.92  3.000
 3OT  H18  C19  O3   107.47  3.000
 3OT  H17  C19  O3   110.47  3.000
 3OT  H18  C19  C18  110.04  3.000
 3OT  H17  C19  C18  109.17  3.000
 3OT  O3   C19  C18  111.69  3.000
 3OT  H28  C26  C27  120.00  3.000
 3OT  H28  C26  C25  119.86  3.000
 3OT  C27  C26  C25  120.14  3.000
 3OT  H3   C1   H1   109.10  3.000
 3OT  H3   C1   H2   109.00  3.000
 3OT  H1   C1   H2   108.98  3.000
 3OT  H3   C1   O1   111.71  3.000
 3OT  H1   C1   O1   111.83  3.000
 3OT  H2   C1   O1   106.11  3.000
 3OT  C3   C2   O1   121.82  3.000
 3OT  C3   C2   C8   129.27  3.000
 3OT  O1   C2   C8   108.90  3.000
 3OT  H4   C3   C2   114.96  3.000
 3OT  H4   C3   C4   112.77  3.000
 3OT  C2   C3   C4   132.26  3.000
 3OT  H5   C5   C6   115.26  3.000
 3OT  H5   C5   C4   117.05  3.000
 3OT  C6   C5   C4   127.69  3.000
 3OT  H8   C10  C11  118.44  3.000
 3OT  H8   C10  C9   119.41  3.000
 3OT  C11  C10  C9   122.13  3.000
 3OT  H9   C11  C12  122.47  3.000
 3OT  H9   C11  C10  120.65  3.000
 3OT  C12  C11  C10  116.88  3.000
 3OT  C11  C12  C13  122.26  3.000
 3OT  C11  C12  N2   132.55  3.000
 3OT  C13  C12  N2   105.20  3.000
 3OT  H10  C14  C13  120.26  3.000
 3OT  H10  C14  C9   121.09  3.000
 3OT  C13  C14  C9   118.64  3.000
 3OT  C15  N1   C13  105.39  3.000
 3OT  C22  C15  N1   124.60  3.000
 3OT  C22  C15  N2   122.50  3.000
 3OT  N1   C15  N2   112.85  3.000
 3OT  H14  C17  H13  106.51  3.000
 3OT  H14  C17  C16  110.08  3.000
 3OT  H13  C17  C16  108.12  3.000
 3OT  H14  C17  N3   112.51  3.000
 3OT  H13  C17  N3   108.64  3.000
 3OT  C16  C17  N3   110.79  3.000
 3OT  C19  O3   C20  110.86  3.000
 3OT  H24  C22  H23  106.72  3.000
 3OT  H24  C22  C23  109.38  3.000
 3OT  H23  C22  C23  109.80  3.000
 3OT  H24  C22  C15  107.87  3.000
 3OT  H23  C22  C15  110.65  3.000
 3OT  C23  C22  C15  112.24  3.000
 3OT  H26  C23  H25  106.72  3.000
 3OT  H26  C23  C24  109.74  3.000
 3OT  H25  C23  C24  110.37  3.000
 3OT  H26  C23  C22  110.07  3.000
 3OT  H25  C23  C22  108.83  3.000
 3OT  C24  C23  C22  111.02  3.000
 3OT  C29  C24  C25  118.61  3.000
 3OT  C25  C24  C23  120.81  3.000
 3OT  C29  C24  C23  120.55  3.000
 3OT  H27  C25  C24  119.59  3.000
 3OT  H27  C25  C26  119.65  3.000
 3OT  C24  C25  C26  120.76  3.000
 3OT  H29  C27  C28  120.24  3.000
 3OT  H29  C27  C26  120.17  3.000
 3OT  C28  C27  C26  119.59  3.000
 3OT  H30  C28  C29  119.85  3.000
 3OT  H30  C28  C27  120.10  3.000
 3OT  C29  C28  C27  120.06  3.000
 3OT  H31  C29  C28  119.63  3.000
 3OT  H31  C29  C24  119.52  3.000
 3OT  C28  C29  C24  120.85  3.000
 3OT  C2   O1   C1   120.74  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
 3OT  CONST_01  C13  N1   C15  N2      0.00   0.0  0
 3OT  CONST_02  N1   C13  C12  N2      0.00   0.0  0
 3OT  CONST_03  C14  C13  C12  N2    180.00   0.0  0
 3OT  CONST_04  C10  C11  C12  N2    180.00   0.0  0
 3OT  CONST_05  N1   C13  C14  C9    180.00   0.0  0
 3OT  CONST_06  C12  C13  C14  C9      0.00   0.0  0
 3OT  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 3OT  CONST_08  C10  C9   C14  C13     0.00   0.0  0
 3OT  CONST_09  C15  N2   C12  C13     0.00   0.0  0
 3OT  CONST_10  C10  C11  C12  C13     0.00   0.0  0
 3OT  CONST_11  C29  C24  C25  C26     0.00   0.0  0
 3OT  CONST_12  C29  C28  C27  C26     0.00   0.0  0
 3OT  CONST_13  N1   C13  C12  C11   180.00   0.0  0
 3OT  CONST_14  C14  C13  C12  C11     0.00   0.0  0
 3OT  CONST_15  C15  N2   C12  C11   180.00   0.0  0
 3OT  CONST_16  C14  C9   C10  C11     0.00   0.0  0
 3OT  CONST_17  C15  N1   C13  C12     0.00   0.0  0
 3OT  CONST_18  N1   C15  N2   C12     0.00   0.0  0
 3OT  CONST_19  C15  N1   C13  C14   180.00   0.0  0
 3OT  CONST_20  C27  C28  C29  C24     0.00   0.0  0
 3OT  CONST_21  C27  C26  C25  C24     0.00   0.0  0
 3OT  CONST_22  C28  C29  C24  C25     0.00   0.0  0
 3OT  CONST_23  C28  C27  C26  C25     0.00   0.0  0
 3OT  CONST_24  C13  C14  C9   C4    180.00   0.0  0
 3OT  CONST_25  C11  C10  C9   C4    180.00   0.0  0
 3OT  CONST_26  C22  C15  N1   C13   180.00   0.0  0
 3OT  CONST_27  C16  N2   C12  C13   180.00   0.0  0
 3OT  CONST_28  N1   C15  N2   C16   180.00   0.0  0
 3OT  CONST_29  C11  C12  N2   C16     0.00   0.0  0
 3OT  CONST_30  C23  C24  C25  C26   180.00   0.0  0
 3OT  CONST_31  C22  C15  N2   C12   180.00   0.0  0
 3OT  CONST_32  C28  C29  C24  C23   180.00   0.0  0
 3OT  CONST_33  H10  C14  C9   C4      0.00   0.0  0
 3OT  CONST_34  H8   C10  C9   C4      0.00   0.0  0
 3OT  CONST_35  H9   C11  C12  N2      0.00   0.0  0
 3OT  CONST_36  H30  C28  C27  C26   180.00   0.0  0
 3OT  CONST_37  H28  C26  C25  C24   180.00   0.0  0
 3OT  CONST_38  H31  C29  C24  C25   180.00   0.0  0
 3OT  CONST_39  H29  C27  C26  C25   180.00   0.0  0
 3OT  CONST_40  H27  C25  C26  C27   180.00   0.0  0
 3OT  Var_01    O3   C20  C21  N3     57.71  30.0  1
 3OT  Var_02    O3   C19  C18  N3    -56.87  30.0  1
 3OT  Var_03    C18  N3   C21  C20   -57.01  30.0  1
 3OT  Var_04    C18  C19  O3   C20    57.12  30.0  1
 3OT  Var_05    C19  C18  N3   C21    56.60  30.0  1
 3OT  Var_06    N2   C16  C17  N3   -177.75  30.0  2
 3OT  Var_07    C23  C22  C15  N2    -81.58  30.0  2
 3OT  Var_08    C16  C17  N3   C21  -154.91  30.0  1
 3OT  Var_09    C17  C16  N2   C12    82.17  30.0  2
 3OT  Var_10    C24  C23  C22  C15   178.79  30.0  1
 3OT  Var_11    C29  C24  C23  C22   -90.75  30.0  2
 3OT  Var_12    H2   C1   O1   C2    179.57  30.0  3

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
 3OT  plan-1  C26  0.020
 3OT  plan-1  C23  0.020
 3OT  plan-1  C24  0.020
 3OT  plan-1  C25  0.020
 3OT  plan-1  C27  0.020
 3OT  plan-1  C28  0.020
 3OT  plan-1  C29  0.020
 3OT  plan-1  H28  0.020
 3OT  plan-1  H27  0.020
 3OT  plan-1  H29  0.020
 3OT  plan-1  H30  0.020
 3OT  plan-1  H31  0.020
 3OT  plan-2  C7   0.020
 3OT  plan-2  C8   0.020
 3OT  plan-2  C2   0.020
 3OT  plan-2  O2   0.020
 3OT  plan-3  C4   0.020
 3OT  plan-3  N2   0.020
 3OT  plan-3  C9   0.020
 3OT  plan-3  C13  0.020
 3OT  plan-3  C16  0.020
 3OT  plan-3  C10  0.020
 3OT  plan-3  C11  0.020
 3OT  plan-3  C12  0.020
 3OT  plan-3  C14  0.020
 3OT  plan-3  N1   0.020
 3OT  plan-3  C15  0.020
 3OT  plan-3  C22  0.020
 3OT  plan-3  H8   0.020
 3OT  plan-3  H9   0.020
 3OT  plan-3  H10  0.020

