# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 12:04:27 2020
#   Inital geometry file: a 150 line input string
#   Ligand name: N-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methyl-D-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(NC(=O)c1ccc2c(c1)n3CCOc4ccccc4c3c2C5CCCCC5)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
 JTP  JTP  N-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl)carbonyl]-2-methyl-D-alanine  ligand  63  33  .  2022-07-25  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_JTP
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
 JTP  C1    C  CH3   0  -0.639  11.0450   2.0264  -5.2125
 JTP  C2    C  CT    0   0.002  10.2758   1.2866  -6.3059
 JTP  N3    N  NH1   0  -0.680   8.9795   0.8229  -5.8254
 JTP  C4    C  C     0   0.547   7.9264   1.6048  -5.5098
 JTP  C5    C  CR6   0  -0.059   6.6986   0.8680  -5.0840
 JTP  C6    C  CR16  0  -0.281   5.8035   1.5191  -4.2137
 JTP  C7    C  CR16  0  -0.383   4.6448   0.9088  -3.7880
 JTP  C8    C  CR56  0   0.052   4.3325  -0.3801  -4.2451
 JTP  C9    C  CR56  0   0.393   5.2332  -1.0080  -5.1367
 JTP  N10   N  NR5   0  -0.590   4.7101  -2.2227  -5.4663
 JTP  C11   C  CR5   0   0.322   3.5130  -2.3862  -4.8072
 JTP  C12   C  CR6   0  -0.065   2.7656  -3.6286  -5.0022
 JTP  C13   C  CR6   0   0.328   3.4440  -4.8548  -4.9598
 JTP  C14   C  CR16  0  -0.328   2.7618  -6.0475  -5.1459
 JTP  C15   C  CR16  0  -0.256   1.3907  -6.0329  -5.3650
 JTP  C16   C  CR16  0  -0.257   0.7054  -4.8267  -5.4131
 JTP  C17   C  CR16  0  -0.311   1.3918  -3.6343  -5.2389
 JTP  O18   O  O2    0  -0.494   4.7713  -4.8809  -4.6570
 JTP  C19   C  CH2   0  -0.165   5.6885  -4.4612  -5.6596
 JTP  C20   C  CH2   0  -0.398   5.2381  -3.2014  -6.3841
 JTP  C21   C  CR5   0   0.073   3.2404  -1.2816  -4.0345
 JTP  C22   C  CH1   0  -0.387   2.0640  -1.0895  -3.1273
 JTP  C23   C  CH2   0  -0.411   2.4865  -0.8427  -1.6726
 JTP  C24   C  CH2   0  -0.436   1.2767  -0.6589  -0.7614
 JTP  C25   C  CH2   0  -0.428   0.3685   0.4600  -1.2596
 JTP  C26   C  CH2   0  -0.435  -0.0668   0.2071  -2.6991
 JTP  C27   C  CH2   0  -0.419   1.1361   0.0280  -3.6197
 JTP  C28   C  CR16  0  -0.367   6.4115  -0.4036  -5.5585
 JTP  O29   O  O     0  -0.486   7.9414   2.8269  -5.5607
 JTP  C30   C  C     0   0.555  11.0798   0.0661  -6.7589
 JTP  O31   O  O     0  -0.428  12.2822   0.0226  -6.7425
 JTP  O32   O  OH1   0  -0.587  10.3192  -0.9104  -7.2311
 JTP  C33   C  CH3   0  -0.663  10.1341   2.1672  -7.5590
 JTP  H11   H  HCH3  0   0.240  12.0276   2.3339  -5.5651
 JTP  H12   H  HCH3  0   0.248  10.4982   2.9210  -4.9226
 JTP  H13   H  HCH3  0   0.240  11.1736   1.4008  -4.3293
 JTP  H331  H  HCH3  0   0.247  11.1198   2.3971  -7.9630
 JTP  H332  H  HCH3  0   0.263   9.6489   3.1059  -7.3081
 JTP  H333  H  HCH3  0   0.247   9.5495   1.6677  -8.3313
 JTP  HN3   H  HNH1  0   0.407   8.9224  -0.1391  -5.5345
 JTP  H6    H  HCR6  0   0.250   6.0375   2.5161  -3.8655
 JTP  H7    H  HCR6  0   0.240   3.9839   1.4370  -3.1136
 JTP  H28   H  HCR6  0   0.259   7.0665  -0.9037  -6.2615
 JTP  H201  H  HCH2  0   0.293   6.0869  -2.7827  -6.9229
 JTP  H202  H  HCH2  0   0.281   4.4785  -3.4299  -7.1344
 JTP  H191  H  HCH2  0   0.237   5.8495  -5.2539  -6.3976
 JTP  H192  H  HCH2  0   0.247   6.6278  -4.2845  -5.1364
 JTP  H14   H  HCR6  0   0.269   3.3034  -6.9841  -5.1007
 JTP  H15   H  HCR6  0   0.264   0.8609  -6.9657  -5.5060
 JTP  H16   H  HCR6  0   0.262  -0.3612  -4.8117  -5.5924
 JTP  H17   H  HCR6  0   0.265   0.8588  -2.6943  -5.3062
 JTP  H22   H  HCH1  0   0.230   1.4839  -2.0197  -3.1307
 JTP  H271  H  HCH2  0   0.230   0.8031  -0.1934  -4.6374
 JTP  H272  H  HCH2  0   0.216   1.6945   0.9686  -3.6763
 JTP  H261  H  HCH2  0   0.210  -0.6862  -0.6958  -2.7363
 JTP  H262  H  HCH2  0   0.227  -0.6922   1.0273  -3.0594
 JTP  H251  H  HCH2  0   0.208   0.9043   1.4143  -1.2067
 JTP  H252  H  HCH2  0   0.227  -0.5046   0.5555  -0.6097
 JTP  H241  H  HCH2  0   0.228   1.6093  -0.4551   0.2594
 JTP  H242  H  HCH2  0   0.210   0.7076  -1.5944  -0.7215
 JTP  H231  H  HCH2  0   0.213   3.1177   0.0490  -1.6140
 JTP  H232  H  HCH2  0   0.230   3.0983  -1.6783  -1.3235
 JTP  H32   H  HOH1  0   0.488  10.8734  -1.6441  -7.5387

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
 JTP  C1   C2    single    1.528  0.020  1.528
 JTP  C1   H11   single    0.970  0.020  1.090
 JTP  C1   H12   single    0.970  0.020  1.090
 JTP  C1   H13   single    0.970  0.020  1.090
 JTP  C2   C33   single    1.538  0.020  1.538
 JTP  C2   N3    single    1.458  0.020  1.458
 JTP  C2   C30   single    1.530  0.020  1.530
 JTP  N3   C4    single    1.349  0.020  1.349
 JTP  N3   HN3   single    0.860  0.020  1.020
 JTP  C4   O29   double    1.223  0.020  1.223
 JTP  C4   C5    single    1.494  0.020  1.494
 JTP  C5   C6    aromatic  1.408  0.020  1.408
 JTP  C5   C28   aromatic  1.387  0.020  1.387
 JTP  C6   C7    aromatic  1.377  0.020  1.377
 JTP  C6   H6    single    0.930  0.020  1.080
 JTP  C7   C8    aromatic  1.403  0.020  1.403
 JTP  C7   H7    single    0.930  0.020  1.080
 JTP  C8   C9    aromatic  1.414  0.020  1.414
 JTP  C8   C21   aromatic  1.432  0.020  1.432
 JTP  C9   C28   aromatic  1.390  0.020  1.390
 JTP  C9   N10   aromatic  1.363  0.020  1.363
 JTP  N10  C20   single    1.442  0.020  1.442
 JTP  N10  C11   aromatic  1.376  0.020  1.376
 JTP  C11  C12   aromatic  1.463  0.020  1.463
 JTP  C11  C21   aromatic  1.375  0.020  1.375
 JTP  C12  C17   aromatic  1.394  0.020  1.394
 JTP  C12  C13   aromatic  1.402  0.020  1.402
 JTP  C13  O18   single    1.362  0.020  1.362
 JTP  C13  C14   aromatic  1.387  0.020  1.387
 JTP  C14  C15   aromatic  1.389  0.020  1.389
 JTP  C14  H14   single    0.930  0.020  1.080
 JTP  C15  C16   aromatic  1.388  0.020  1.388
 JTP  C15  H15   single    0.930  0.020  1.080
 JTP  C16  C17   aromatic  1.387  0.020  1.387
 JTP  C16  H16   single    0.930  0.020  1.080
 JTP  C17  H17   single    0.930  0.020  1.080
 JTP  O18  C19   single    1.422  0.020  1.422
 JTP  C19  C20   single    1.521  0.020  1.521
 JTP  C19  H191  single    0.970  0.020  1.090
 JTP  C19  H192  single    0.970  0.020  1.090
 JTP  C20  H201  single    0.970  0.020  1.090
 JTP  C20  H202  single    0.970  0.020  1.090
 JTP  C21  C22   single    1.498  0.020  1.498
 JTP  C22  C27   single    1.534  0.020  1.534
 JTP  C22  C23   single    1.535  0.020  1.535
 JTP  C22  H22   single    0.970  0.020  1.090
 JTP  C23  C24   single    1.526  0.020  1.526
 JTP  C23  H231  single    0.970  0.020  1.090
 JTP  C23  H232  single    0.970  0.020  1.090
 JTP  C24  C25   single    1.525  0.020  1.525
 JTP  C24  H241  single    0.970  0.020  1.090
 JTP  C24  H242  single    0.970  0.020  1.090
 JTP  C25  C26   single    1.525  0.020  1.525
 JTP  C25  H251  single    0.970  0.020  1.090
 JTP  C25  H252  single    0.970  0.020  1.090
 JTP  C26  C27   single    1.525  0.020  1.525
 JTP  C26  H261  single    0.970  0.020  1.090
 JTP  C26  H262  single    0.970  0.020  1.090
 JTP  C27  H271  single    0.970  0.020  1.090
 JTP  C27  H272  single    0.970  0.020  1.090
 JTP  C28  H28   single    0.930  0.020  1.080
 JTP  C30  O31   double    1.203  0.020  1.203
 JTP  C30  O32   single    1.325  0.020  1.325
 JTP  O32  H32   single    0.850  0.020  0.980
 JTP  C33  H331  single    0.970  0.020  1.090
 JTP  C33  H332  single    0.970  0.020  1.090
 JTP  C33  H333  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
 JTP  H13   C1   H12   108.39  3.000
 JTP  H13   C1   H11   108.55  3.000
 JTP  H12   C1   H11   107.93  3.000
 JTP  H13   C1   C2    111.18  3.000
 JTP  H12   C1   C2    109.62  3.000
 JTP  H11   C1   C2    111.07  3.000
 JTP  C33   C2   C30   105.30  3.000
 JTP  C30   C2   N3    108.12  3.000
 JTP  C33   C2   N3    111.63  3.000
 JTP  C30   C2   C1    109.48  3.000
 JTP  N3    C2   C1    111.45  3.000
 JTP  C33   C2   C1    110.62  3.000
 JTP  HN3   N3   C4    116.23  3.000
 JTP  HN3   N3   C2    116.72  3.000
 JTP  C4    N3   C2    125.92  3.000
 JTP  O29   C4   C5    120.98  3.000
 JTP  C5    C4   N3    114.99  3.000
 JTP  O29   C4   N3    124.04  3.000
 JTP  C28   C5   C6    120.25  3.000
 JTP  C28   C5   C4    121.65  3.000
 JTP  C6    C5   C4    118.07  3.000
 JTP  H6    C6   C7    119.41  3.000
 JTP  H6    C6   C5    119.19  3.000
 JTP  C7    C6   C5    121.40  3.000
 JTP  H7    C7   C8    121.05  3.000
 JTP  H7    C7   C6    119.36  3.000
 JTP  C8    C7   C6    119.59  3.000
 JTP  C21   C8   C9    107.39  3.000
 JTP  C21   C8   C7    134.46  3.000
 JTP  C9    C8   C7    118.14  3.000
 JTP  C28   C9   N10   129.76  3.000
 JTP  N10   C9   C8    107.68  3.000
 JTP  C28   C9   C8    122.55  3.000
 JTP  C20   N10  C11   122.87  3.000
 JTP  C11   N10  C9    108.90  3.000
 JTP  C20   N10  C9    128.19  3.000
 JTP  C21   C11  C12   130.97  3.000
 JTP  C21   C11  N10   110.25  3.000
 JTP  C12   C11  N10   118.78  3.000
 JTP  C17   C12  C13   118.58  3.000
 JTP  C13   C12  C11   119.44  3.000
 JTP  C17   C12  C11   121.98  3.000
 JTP  O18   C13  C14   119.53  3.000
 JTP  C14   C13  C12   120.68  3.000
 JTP  O18   C13  C12   119.68  3.000
 JTP  H14   C14  C15   120.63  3.000
 JTP  H14   C14  C13   119.50  3.000
 JTP  C15   C14  C13   119.86  3.000
 JTP  H15   C15  C16   120.19  3.000
 JTP  H15   C15  C14   119.67  3.000
 JTP  C16   C15  C14   120.14  3.000
 JTP  H16   C16  C17   119.80  3.000
 JTP  H16   C16  C15   120.31  3.000
 JTP  C17   C16  C15   119.89  3.000
 JTP  H17   C17  C16   119.67  3.000
 JTP  H17   C17  C12   119.48  3.000
 JTP  C16   C17  C12   120.84  3.000
 JTP  C19   O18  C13   117.79  3.000
 JTP  H192  C19  H191  108.32  3.000
 JTP  H192  C19  C20   110.46  3.000
 JTP  H191  C19  C20   108.79  3.000
 JTP  H192  C19  O18   105.38  3.000
 JTP  H191  C19  O18   110.87  3.000
 JTP  C20   C19  O18   112.90  3.000
 JTP  H202  C20  H201  106.42  3.000
 JTP  H202  C20  C19   111.09  3.000
 JTP  H201  C20  C19   108.86  3.000
 JTP  H202  C20  N10   108.95  3.000
 JTP  H201  C20  N10   109.84  3.000
 JTP  C19   C20  N10   111.55  3.000
 JTP  C22   C21  C11   126.79  3.000
 JTP  C22   C21  C8    127.41  3.000
 JTP  C11   C21  C8    105.77  3.000
 JTP  H22   C22  C27   107.28  3.000
 JTP  H22   C22  C23   106.56  3.000
 JTP  C27   C22  C23   110.71  3.000
 JTP  H22   C22  C21   107.75  3.000
 JTP  C23   C22  C21   112.23  3.000
 JTP  C27   C22  C21   111.97  3.000
 JTP  H232  C23  H231  106.44  3.000
 JTP  H232  C23  C24   110.19  3.000
 JTP  H231  C23  C24   109.10  3.000
 JTP  H232  C23  C22   109.51  3.000
 JTP  H231  C23  C22   109.92  3.000
 JTP  C24   C23  C22   111.54  3.000
 JTP  H242  C24  H241  106.45  3.000
 JTP  H242  C24  C25   109.21  3.000
 JTP  H241  C24  C25   110.47  3.000
 JTP  H242  C24  C23   109.31  3.000
 JTP  H241  C24  C23   109.82  3.000
 JTP  C25   C24  C23   111.44  3.000
 JTP  H252  C25  H251  106.61  3.000
 JTP  H252  C25  C26   110.36  3.000
 JTP  H251  C25  C26   109.24  3.000
 JTP  H252  C25  C24   110.23  3.000
 JTP  H251  C25  C24   109.40  3.000
 JTP  C26   C25  C24   110.90  3.000
 JTP  H262  C26  H261  106.49  3.000
 JTP  H262  C26  C27   109.91  3.000
 JTP  H261  C26  C27   109.18  3.000
 JTP  H262  C26  C25   110.50  3.000
 JTP  H261  C26  C25   109.28  3.000
 JTP  C27   C26  C25   111.35  3.000
 JTP  H272  C27  H271  106.32  3.000
 JTP  H272  C27  C26   109.41  3.000
 JTP  H271  C27  C26   110.21  3.000
 JTP  H272  C27  C22   109.51  3.000
 JTP  H271  C27  C22   109.60  3.000
 JTP  C26   C27  C22   111.65  3.000
 JTP  H28   C28  C9    120.59  3.000
 JTP  H28   C28  C5    121.33  3.000
 JTP  C9    C28  C5    118.05  3.000
 JTP  O32   C30  O31   123.50  3.000
 JTP  O32   C30  C2    113.06  3.000
 JTP  O31   C30  C2    123.36  3.000
 JTP  H32   O32  C30   110.04  3.000
 JTP  H333  C33  H332  108.68  3.000
 JTP  H333  C33  H331  108.61  3.000
 JTP  H332  C33  H331  107.90  3.000
 JTP  H333  C33  C2    111.37  3.000
 JTP  H332  C33  C2    110.35  3.000
 JTP  H331  C33  C2    109.85  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
 JTP  CONST_01  C8    C7   C6   C5     0.00   0.0  0
 JTP  CONST_02  C8    C9   C28  C5     0.00   0.0  0
 JTP  CONST_03  N10   C9   C28  C5   180.00   0.0  0
 JTP  CONST_04  C9    C28  C5   C6     0.00   0.0  0
 JTP  CONST_05  C9    C8   C7   C6     0.00   0.0  0
 JTP  CONST_06  C21   C8   C7   C6   180.00   0.0  0
 JTP  CONST_07  C28   C5   C6   C7     0.00   0.0  0
 JTP  CONST_08  C28   C9   C8   C7     0.00   0.0  0
 JTP  CONST_09  N10   C9   C8   C7   180.00   0.0  0
 JTP  CONST_10  C11   C21  C8   C7   180.00   0.0  0
 JTP  CONST_11  C11   N10  C9   C8     0.00   0.0  0
 JTP  CONST_12  N10   C11  C21  C8     0.00   0.0  0
 JTP  CONST_13  C12   C11  C21  C8   180.00   0.0  0
 JTP  CONST_14  C11   C21  C8   C9     0.00   0.0  0
 JTP  CONST_15  C12   C11  N10  C9   180.00   0.0  0
 JTP  CONST_16  C21   C11  N10  C9     0.00   0.0  0
 JTP  CONST_17  C21   C8   C9   N10    0.00   0.0  0
 JTP  CONST_20  C28   C9   N10  C11  180.00   0.0  0
 JTP  CONST_21  C16   C17  C12  C11  180.00   0.0  0
 JTP  CONST_22  C14   C13  C12  C11  180.00   0.0  0
 JTP  CONST_23  C15   C16  C17  C12    0.00   0.0  0
 JTP  CONST_24  C15   C14  C13  C12    0.00   0.0  0
 JTP  CONST_26  C16   C17  C12  C13    0.00   0.0  0
 JTP  CONST_27  C16   C15  C14  C13    0.00   0.0  0
 JTP  CONST_28  C17   C12  C13  C14    0.00   0.0  0
 JTP  CONST_29  C17   C16  C15  C14    0.00   0.0  0
 JTP  CONST_31  C28   C9   C8   C21  180.00   0.0  0
 JTP  CONST_32  C22   C21  C8   C7     0.00   0.0  0
 JTP  CONST_33  C22   C21  C8   C9   180.00   0.0  0
 JTP  CONST_34  C22   C21  C11  N10  180.00   0.0  0
 JTP  CONST_35  C22   C21  C11  C12    0.00   0.0  0
 JTP  CONST_36  C7    C6   C5   C4   180.00   0.0  0
 JTP  CONST_37  C9    C28  C5   C4   180.00   0.0  0
 JTP  CONST_38  H7    C7   C6   C5   180.00   0.0  0
 JTP  CONST_39  H28   C28  C5   C6   180.00   0.0  0
 JTP  CONST_40  H6    C6   C7   C8   180.00   0.0  0
 JTP  CONST_41  H17   C17  C12  C11    0.00   0.0  0
 JTP  CONST_42  H16   C16  C17  C12  180.00   0.0  0
 JTP  CONST_43  H14   C14  C13  C12  180.00   0.0  0
 JTP  CONST_44  H15   C15  C14  C13  180.00   0.0  0
 JTP  CONST_45  C5    C4   N3   C2   180.00   0.0  0
 JTP  CONST_46  HN3   N3   C4   C5     0.00   0.0  0
 JTP  CONST_47  O29   C4   N3   C2     0.00   0.0  0
 JTP  CONST_48  H32   O32  C30  C2   180.00   0.0  0
 JTP  Var_01    C19   C20  N10  C9   112.70  30.0  1
 JTP  Var_02    O18   C19  C20  N10   42.91  30.0  1
 JTP  Var_03    C20   C19  O18  C13   43.43  30.0  1
 JTP  Var_04    C25   C26  C27  C22   55.59  30.0  1
 JTP  Var_05    C25   C24  C23  C22  -55.54  30.0  1
 JTP  Var_06    C26   C25  C24  C23   55.87  30.0  1
 JTP  Var_07    C27   C26  C25  C24  -55.83  30.0  1
 JTP  Var_08    C6    C5   C4   N3   152.60  30.0  2
 JTP  Var_09    C4    N3   C2   C1    69.04  30.0  3
 JTP  Var_10    O31   C30  C2   C1   -30.47  30.0  3
 JTP  Var_11    H331  C33  C2   C1    62.11  30.0  3
 JTP  Var_12    H11   C1   C2   N3   177.67  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
 JTP  chir_01  C22  C21  C27  C23  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
 JTP  plan-1  C2   0.020
 JTP  plan-1  N3   0.020
 JTP  plan-1  C4   0.020
 JTP  plan-1  C5   0.020
 JTP  plan-1  O29  0.020
 JTP  plan-1  HN3  0.020
 JTP  plan-2  C4   0.020
 JTP  plan-2  C5   0.020
 JTP  plan-2  C6   0.020
 JTP  plan-2  C7   0.020
 JTP  plan-2  C8   0.020
 JTP  plan-2  C9   0.020
 JTP  plan-2  N10  0.020
 JTP  plan-2  C11  0.020
 JTP  plan-2  C12  0.020
 JTP  plan-2  C20  0.020
 JTP  plan-2  C21  0.020
 JTP  plan-2  C22  0.020
 JTP  plan-2  C28  0.020
 JTP  plan-2  H6   0.020
 JTP  plan-2  H7   0.020
 JTP  plan-2  H28  0.020
 JTP  plan-3  C11  0.020
 JTP  plan-3  C12  0.020
 JTP  plan-3  C13  0.020
 JTP  plan-3  C14  0.020
 JTP  plan-3  C15  0.020
 JTP  plan-3  C16  0.020
 JTP  plan-3  C17  0.020
 JTP  plan-3  O18  0.020
 JTP  plan-3  H14  0.020
 JTP  plan-3  H15  0.020
 JTP  plan-3  H16  0.020
 JTP  plan-3  H17  0.020
 JTP  plan-4  C2   0.020
 JTP  plan-4  C30  0.020
 JTP  plan-4  O31  0.020
 JTP  plan-4  O32  0.020
 JTP  plan-4  H32  0.020

