# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 04:34:43 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: (1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2[C@H](N(CCc2c1)c3ccccc3)c4ccc(OCCN5CCCCC5)cc4
#
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
 PTI  PTI  (1R)-2-phenyl-1-[4-(2-piperidin-1-ylethoxy)phenyl]-1,2,3,4-tetrahydroisoquinolin-6-ol  ligand  64  32  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PTI
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
 PTI  C3    C  CH2   0  -0.276  -0.7216  -0.1022   6.9575
 PTI  C6    C  CH2   0  -0.439   0.2461  -1.0219   7.6847
 PTI  C9    C  CH2   0  -0.439   1.6045  -0.3544   7.8490
 PTI  N1    N  NT    0  -0.411  -0.2010   0.3079   5.6638
 PTI  C12   C  CH2   0  -0.436   2.1079   0.1219   6.4934
 PTI  C15   C  CH2   0  -0.284   1.0715   0.9953   5.8019
 PTI  C18   C  CH2   0  -0.293  -1.1797   1.0939   4.9427
 PTI  C21   C  CH2   0  -0.210  -0.8865   1.2596   3.4677
 PTI  O24   O  O2    0  -0.467  -0.8423  -0.0241   2.8721
 PTI  C25   C  CR6   0   0.376  -0.6464  -0.1158   1.5427
 PTI  C26   C  CR16  0  -0.342  -0.6014  -1.4030   1.0079
 PTI  C28   C  CR16  0  -0.303  -0.4093  -1.5864  -0.3511
 PTI  C30   C  CR6   0   0.123  -0.2530  -0.5054  -1.2109
 PTI  C31   C  CR16  0  -0.267  -0.2976   0.7713  -0.6684
 PTI  C33   C  CR16  0  -0.372  -0.4927   0.9777   0.6899
 PTI  C35   C  CH1   0  -0.179   0.0095  -0.6981  -2.6925
 PTI  N37   N  NT    0  -0.550  -0.8791   0.1496  -3.4648
 PTI  C38   C  CH2   0  -0.324  -0.3833   0.5661  -4.7659
 PTI  C41   C  CH2   0  -0.504   0.8616   1.4081  -4.5909
 PTI  C44   C  CR6   0   0.066   1.8864   0.6261  -3.8250
 PTI  C45   C  CR6   0   0.065   1.4728  -0.3927  -2.9741
 PTI  C46   C  CR16  0  -0.260   2.4465  -1.1617  -2.3369
 PTI  C48   C  CR16  0  -0.342   3.7949  -0.9203  -2.5111
 PTI  C50   C  CR6   0   0.355   4.2035   0.1205  -3.3452
 PTI  C51   C  CR16  0  -0.441   3.2459   0.8801  -4.0010
 PTI  O53   O  OH1   0  -0.636   5.5286   0.3319  -3.4872
 PTI  C55   C  CR6   0   0.373  -2.2563  -0.0514  -3.3331
 PTI  C56   C  CR16  0  -0.328  -3.1392   0.9643  -3.7277
 PTI  C58   C  CR16  0  -0.249  -4.5090   0.8099  -3.6076
 PTI  C60   C  CR16  0  -0.286  -5.0476  -0.3552  -3.0720
 PTI  C62   C  CR16  0  -0.250  -4.1844  -1.3603  -2.6654
 PTI  C64   C  CR16  0  -0.315  -2.8082  -1.2191  -2.7978
 PTI  H3C1  H  HCH2  0   0.181  -0.9422   0.7709   7.5993
 PTI  H3C2  H  HCH2  0   0.233  -1.6721  -0.6182   6.7998
 PTI  H6C1  H  HCH2  0   0.230  -0.1770  -1.2934   8.6544
 PTI  H6C2  H  HCH2  0   0.214   0.3582  -1.9489   7.1139
 PTI  H9C1  H  HCH2  0   0.210   1.5102   0.5017   8.5256
 PTI  H9C2  H  HCH2  0   0.230   2.3198  -1.0396   8.3095
 PTI  H121  H  HCH2  0   0.229   3.0372   0.6863   6.5982
 PTI  H122  H  HCH2  0   0.215   2.3305  -0.7422   5.8596
 PTI  H151  H  HCH2  0   0.237   1.4443   1.2730   4.8139
 PTI  H152  H  HCH2  0   0.182   0.9541   1.9386   6.3675
 PTI  H181  H  HCH2  0   0.203  -1.2992   2.1074   5.3640
 PTI  H182  H  HCH2  0   0.240  -2.1539   0.6076   5.0429
 PTI  H211  H  HCH2  0   0.227   0.0540   1.7943   3.2975
 PTI  H212  H  HCH2  0   0.236  -1.6850   1.8663   3.0260
 PTI  H26   H  HCR6  0   0.256  -0.7252  -2.2570   1.6624
 PTI  H28   H  HCR6  0   0.249  -0.3877  -2.5965  -0.7456
 PTI  H31   H  HCR6  0   0.249  -0.1830   1.6315  -1.3172
 PTI  H33   H  HCR6  0   0.275  -0.5228   1.9923   1.0639
 PTI  H35   H  HCH1  0   0.253  -0.1381  -1.7643  -2.9340
 PTI  H381  H  HCH2  0   0.227  -0.1619  -0.3011  -5.4051
 PTI  H382  H  HCH2  0   0.262  -1.1507   1.1416  -5.2778
 PTI  H411  H  HCH2  0   0.250   1.2594   1.6976  -5.5657
 PTI  H412  H  HCH2  0   0.252   0.6023   2.3314  -4.0645
 PTI  H46   H  HCR6  0   0.250   2.1473  -1.9728  -1.6829
 PTI  H48   H  HCR6  0   0.260   4.5314  -1.5332  -2.0069
 PTI  H51   H  HCR6  0   0.261   3.5506   1.6779  -4.6718
 PTI  H53   H  HOH1  0   0.473   5.6865   1.0699  -4.0864
 PTI  H56   H  HCR6  0   0.258  -2.7469   1.8965  -4.1144
 PTI  H58   H  HCR6  0   0.250  -5.1607   1.6164  -3.9200
 PTI  H60   H  HCR6  0   0.248  -6.1184  -0.4716  -2.9690
 PTI  H62   H  HCR6  0   0.251  -4.5785  -2.2773  -2.2459
 PTI  H64   H  HCR6  0   0.255  -2.1786  -2.0388  -2.4830

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
 PTI  C3   C6    single    1.520  0.020  1.520
 PTI  C3   N1    single    1.454  0.020  1.454
 PTI  C3   H3C1  single    0.970  0.020  1.090
 PTI  C3   H3C2  single    0.970  0.020  1.090
 PTI  C6   C9    single    1.522  0.020  1.522
 PTI  C6   H6C1  single    0.970  0.020  1.090
 PTI  C6   H6C2  single    0.970  0.020  1.090
 PTI  C9   C12   single    1.522  0.020  1.522
 PTI  C9   H9C1  single    0.970  0.020  1.090
 PTI  C9   H9C2  single    0.970  0.020  1.090
 PTI  N1   C15   single    1.453  0.020  1.453
 PTI  N1   C18   single    1.448  0.020  1.448
 PTI  C12  C15   single    1.522  0.020  1.522
 PTI  C12  H121  single    0.970  0.020  1.090
 PTI  C12  H122  single    0.970  0.020  1.090
 PTI  C15  H151  single    0.970  0.020  1.090
 PTI  C15  H152  single    0.970  0.020  1.090
 PTI  C18  C21   single    1.513  0.020  1.513
 PTI  C18  H181  single    0.970  0.020  1.090
 PTI  C18  H182  single    0.970  0.020  1.090
 PTI  C21  O24   single    1.416  0.020  1.416
 PTI  C21  H211  single    0.970  0.020  1.090
 PTI  C21  H212  single    0.970  0.020  1.090
 PTI  O24  C25   single    1.347  0.020  1.347
 PTI  C25  C26   aromatic  1.395  0.020  1.395
 PTI  C25  C33   aromatic  1.395  0.020  1.395
 PTI  C26  C28   aromatic  1.385  0.020  1.385
 PTI  C26  H26   single    0.930  0.020  1.080
 PTI  C28  C30   aromatic  1.390  0.020  1.390
 PTI  C28  H28   single    0.930  0.020  1.080
 PTI  C30  C31   aromatic  1.388  0.020  1.388
 PTI  C30  C35   single    1.517  0.020  1.517
 PTI  C31  C33   aromatic  1.388  0.020  1.388
 PTI  C31  H31   single    0.930  0.020  1.080
 PTI  C33  H33   single    0.930  0.020  1.080
 PTI  C35  N37   single    1.451  0.020  1.451
 PTI  C35  C45   single    1.521  0.020  1.521
 PTI  C35  H35   single    0.970  0.020  1.090
 PTI  N37  C38   single    1.453  0.020  1.453
 PTI  N37  C55   single    1.398  0.020  1.398
 PTI  C38  C41   single    1.513  0.020  1.513
 PTI  C38  H381  single    0.970  0.020  1.090
 PTI  C38  H382  single    0.970  0.020  1.090
 PTI  C41  C44   single    1.499  0.020  1.499
 PTI  C41  H411  single    0.970  0.020  1.090
 PTI  C41  H412  single    0.970  0.020  1.090
 PTI  C44  C45   aromatic  1.390  0.020  1.390
 PTI  C44  C51   aromatic  1.394  0.020  1.394
 PTI  C45  C46   aromatic  1.395  0.020  1.395
 PTI  C46  C48   aromatic  1.381  0.020  1.381
 PTI  C46  H46   single    0.930  0.020  1.080
 PTI  C48  C50   aromatic  1.395  0.020  1.395
 PTI  C48  H48   single    0.930  0.020  1.080
 PTI  C50  C51   aromatic  1.387  0.020  1.387
 PTI  C50  O53   single    1.349  0.020  1.349
 PTI  C51  H51   single    0.930  0.020  1.080
 PTI  O53  H53   single    0.850  0.020  0.980
 PTI  C55  C56   aromatic  1.403  0.020  1.403
 PTI  C55  C64   aromatic  1.398  0.020  1.398
 PTI  C56  C58   aromatic  1.384  0.020  1.384
 PTI  C56  H56   single    0.930  0.020  1.080
 PTI  C58  C60   aromatic  1.391  0.020  1.391
 PTI  C58  H58   single    0.930  0.020  1.080
 PTI  C60  C62   aromatic  1.386  0.020  1.386
 PTI  C60  H60   single    0.930  0.020  1.080
 PTI  C62  C64   aromatic  1.390  0.020  1.390
 PTI  C62  H62   single    0.930  0.020  1.080
 PTI  C64  H64   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
 PTI  H3C2  C3   H3C1  106.43  3.000
 PTI  H3C2  C3   N1    108.44  3.000
 PTI  H3C1  C3   N1    111.42  3.000
 PTI  H3C2  C3   C6    109.69  3.000
 PTI  H3C1  C3   C6    109.08  3.000
 PTI  N1    C3   C6    111.62  3.000
 PTI  H6C2  C6   H6C1  106.99  3.000
 PTI  H6C2  C6   C9    109.65  3.000
 PTI  H6C1  C6   C9    111.03  3.000
 PTI  H6C2  C6   C3    109.15  3.000
 PTI  H6C1  C6   C3    109.18  3.000
 PTI  C9    C6   C3    110.75  3.000
 PTI  H9C2  C9   H9C1  106.63  3.000
 PTI  H9C2  C9   C12   110.80  3.000
 PTI  H9C1  C9   C12   109.51  3.000
 PTI  H9C2  C9   C6    110.78  3.000
 PTI  H9C1  C9   C6    109.42  3.000
 PTI  C12   C9   C6    109.64  3.000
 PTI  C18   N1   C15   112.50  3.000
 PTI  C18   N1   C3    110.76  3.000
 PTI  C15   N1   C3    111.26  3.000
 PTI  H122  C12  H121  106.89  3.000
 PTI  H122  C12  C15   109.18  3.000
 PTI  H121  C12  C15   109.05  3.000
 PTI  H122  C12  C9    109.62  3.000
 PTI  H121  C12  C9    110.95  3.000
 PTI  C15   C12  C9    111.04  3.000
 PTI  H152  C15  H151  106.38  3.000
 PTI  H152  C15  C12   109.24  3.000
 PTI  H151  C15  C12   108.95  3.000
 PTI  H152  C15  N1    111.05  3.000
 PTI  H151  C15  N1    109.47  3.000
 PTI  C12   C15  N1    111.60  3.000
 PTI  H182  C18  H181  106.07  3.000
 PTI  H182  C18  C21   108.10  3.000
 PTI  H181  C18  C21   107.00  3.000
 PTI  H182  C18  N1    108.38  3.000
 PTI  H181  C18  N1    112.42  3.000
 PTI  C21   C18  N1    114.46  3.000
 PTI  H212  C21  H211  107.02  3.000
 PTI  H212  C21  O24   110.80  3.000
 PTI  H211  C21  O24   110.52  3.000
 PTI  H212  C21  C18   108.21  3.000
 PTI  H211  C21  C18   111.80  3.000
 PTI  O24   C21  C18   108.47  3.000
 PTI  C25   O24  C21   118.78  3.000
 PTI  C33   C25  C26   119.04  3.000
 PTI  C33   C25  O24   124.47  3.000
 PTI  C26   C25  O24   116.49  3.000
 PTI  H26   C26  C28   120.30  3.000
 PTI  H26   C26  C25   119.49  3.000
 PTI  C28   C26  C25   120.20  3.000
 PTI  H28   C28  C30   119.81  3.000
 PTI  H28   C28  C26   118.88  3.000
 PTI  C30   C28  C26   121.31  3.000
 PTI  C35   C30  C31   120.28  3.000
 PTI  C35   C30  C28   121.65  3.000
 PTI  C31   C30  C28   118.04  3.000
 PTI  H31   C31  C33   118.87  3.000
 PTI  H31   C31  C30   119.53  3.000
 PTI  C33   C31  C30   121.59  3.000
 PTI  H33   C33  C31   118.81  3.000
 PTI  H33   C33  C25   121.38  3.000
 PTI  C31   C33  C25   119.81  3.000
 PTI  H35   C35  C45   106.40  3.000
 PTI  H35   C35  N37   111.48  3.000
 PTI  C45   C35  N37   111.92  3.000
 PTI  H35   C35  C30   108.27  3.000
 PTI  C45   C35  C30   108.77  3.000
 PTI  N37   C35  C30   109.86  3.000
 PTI  C55   N37  C38   117.50  3.000
 PTI  C55   N37  C35   117.98  3.000
 PTI  C38   N37  C35   115.79  3.000
 PTI  H382  C38  H381  106.61  3.000
 PTI  H382  C38  C41   109.91  3.000
 PTI  H381  C38  C41   109.90  3.000
 PTI  H382  C38  N37   109.41  3.000
 PTI  H381  C38  N37   111.29  3.000
 PTI  C41   C38  N37   109.67  3.000
 PTI  H412  C41  H411  106.98  3.000
 PTI  H412  C41  C44   110.88  3.000
 PTI  H411  C41  C44   110.20  3.000
 PTI  H412  C41  C38   109.29  3.000
 PTI  H411  C41  C38   110.12  3.000
 PTI  C44   C41  C38   109.34  3.000
 PTI  C51   C44  C45   120.05  3.000
 PTI  C51   C44  C41   120.46  3.000
 PTI  C45   C44  C41   119.44  3.000
 PTI  C46   C45  C44   118.42  3.000
 PTI  C46   C45  C35   118.44  3.000
 PTI  C44   C45  C35   123.13  3.000
 PTI  H46   C46  C48   118.45  3.000
 PTI  H46   C46  C45   119.70  3.000
 PTI  C48   C46  C45   121.85  3.000
 PTI  H48   C48  C50   120.10  3.000
 PTI  H48   C48  C46   120.44  3.000
 PTI  C50   C48  C46   119.46  3.000
 PTI  O53   C50  C51   122.85  3.000
 PTI  O53   C50  C48   117.87  3.000
 PTI  C51   C50  C48   119.28  3.000
 PTI  H51   C51  C50   120.04  3.000
 PTI  H51   C51  C44   119.04  3.000
 PTI  C50   C51  C44   120.92  3.000
 PTI  H53   O53  C50   110.26  3.000
 PTI  C64   C55  C56   117.65  3.000
 PTI  C64   C55  N37   123.03  3.000
 PTI  C56   C55  N37   119.31  3.000
 PTI  H56   C56  C58   119.06  3.000
 PTI  H56   C56  C55   119.73  3.000
 PTI  C58   C56  C55   121.19  3.000
 PTI  H58   C58  C60   120.13  3.000
 PTI  H58   C58  C56   119.18  3.000
 PTI  C60   C58  C56   120.68  3.000
 PTI  H60   C60  C62   120.69  3.000
 PTI  H60   C60  C58   120.67  3.000
 PTI  C62   C60  C58   118.64  3.000
 PTI  H62   C62  C64   118.91  3.000
 PTI  H62   C62  C60   120.08  3.000
 PTI  C64   C62  C60   121.01  3.000
 PTI  H64   C64  C62   118.18  3.000
 PTI  H64   C64  C55   121.01  3.000
 PTI  C62   C64  C55   120.81  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
 PTI  CONST_01  C30  C28  C26  C25     0.00   0.0  0
 PTI  CONST_02  C30  C31  C33  C25     0.00   0.0  0
 PTI  CONST_03  C31  C33  C25  C26     0.00   0.0  0
 PTI  CONST_04  C31  C30  C28  C26     0.00   0.0  0
 PTI  CONST_05  C33  C25  C26  C28     0.00   0.0  0
 PTI  CONST_06  C33  C31  C30  C28     0.00   0.0  0
 PTI  CONST_07  C48  C46  C45  C44     0.00   0.0  0
 PTI  CONST_08  C48  C50  C51  C44     0.00   0.0  0
 PTI  CONST_09  C50  C51  C44  C45     0.00   0.0  0
 PTI  CONST_10  C50  C48  C46  C45     0.00   0.0  0
 PTI  CONST_11  C51  C44  C45  C46     0.00   0.0  0
 PTI  CONST_12  C51  C50  C48  C46     0.00   0.0  0
 PTI  CONST_13  C60  C58  C56  C55     0.00   0.0  0
 PTI  CONST_14  C60  C62  C64  C55     0.00   0.0  0
 PTI  CONST_15  C62  C64  C55  C56     0.00   0.0  0
 PTI  CONST_16  C62  C60  C58  C56     0.00   0.0  0
 PTI  CONST_17  C64  C55  C56  C58     0.00   0.0  0
 PTI  CONST_18  C64  C62  C60  C58     0.00   0.0  0
 PTI  CONST_19  C35  C30  C28  C26   180.00   0.0  0
 PTI  CONST_20  C35  C30  C31  C33   180.00   0.0  0
 PTI  CONST_21  C58  C56  C55  N37   180.00   0.0  0
 PTI  CONST_22  C62  C64  C55  N37   180.00   0.0  0
 PTI  CONST_23  C28  C26  C25  O24   180.00   0.0  0
 PTI  CONST_24  C31  C33  C25  O24   180.00   0.0  0
 PTI  CONST_25  O53  C50  C51  C44   180.00   0.0  0
 PTI  CONST_26  O53  C50  C48  C46   180.00   0.0  0
 PTI  CONST_27  H28  C28  C26  C25   180.00   0.0  0
 PTI  CONST_28  H31  C31  C33  C25   180.00   0.0  0
 PTI  CONST_29  H33  C33  C25  C26   180.00   0.0  0
 PTI  CONST_30  H26  C26  C28  C30   180.00   0.0  0
 PTI  CONST_31  H46  C46  C45  C35     0.00   0.0  0
 PTI  CONST_32  H56  C56  C55  N37     0.00   0.0  0
 PTI  CONST_33  H64  C64  C55  N37     0.00   0.0  0
 PTI  CONST_34  H51  C51  C44  C41     0.00   0.0  0
 PTI  CONST_35  H48  C48  C46  C45   180.00   0.0  0
 PTI  CONST_36  H58  C58  C56  C55   180.00   0.0  0
 PTI  CONST_37  H62  C62  C64  C55   180.00   0.0  0
 PTI  CONST_38  H60  C60  C58  C56   180.00   0.0  0
 PTI  Var_01    C12  C9   C6   C3    -53.50  30.0  1
 PTI  Var_02    C12  C15  N1   C3     58.25  30.0  1
 PTI  Var_03    C15  N1   C3   C6    -58.68  30.0  1
 PTI  Var_04    C15  C12  C9   C6     53.26  30.0  1
 PTI  Var_05    N1   C3   C6   C9     56.65  30.0  1
 PTI  Var_06    N1   C15  C12  C9    -56.00  30.0  1
 PTI  Var_07    C41  C38  N37  C35   -62.85  30.0  1
 PTI  Var_08    C56  C55  N37  C35   161.18  30.0  2
 PTI  Var_09    C44  C41  C38  N37    56.91  30.0  1
 PTI  Var_10    C45  C44  C41  C38   -25.04  30.0  1
 PTI  Var_11    C21  C18  N1   C3   -164.76  30.0  3
 PTI  Var_12    C26  C25  O24  C21   179.55  30.0  2
 PTI  Var_13    O24  C21  C18  N1     59.74  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
 PTI  chir_01  C35  C30  N37  C45  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
 PTI  plan-1  O24  0.020
 PTI  plan-1  C25  0.020
 PTI  plan-1  C26  0.020
 PTI  plan-1  C28  0.020
 PTI  plan-1  C30  0.020
 PTI  plan-1  C31  0.020
 PTI  plan-1  C33  0.020
 PTI  plan-1  C35  0.020
 PTI  plan-1  H26  0.020
 PTI  plan-1  H28  0.020
 PTI  plan-1  H31  0.020
 PTI  plan-1  H33  0.020
 PTI  plan-2  C35  0.020
 PTI  plan-2  C41  0.020
 PTI  plan-2  C44  0.020
 PTI  plan-2  C45  0.020
 PTI  plan-2  C46  0.020
 PTI  plan-2  C48  0.020
 PTI  plan-2  C50  0.020
 PTI  plan-2  C51  0.020
 PTI  plan-2  O53  0.020
 PTI  plan-2  H46  0.020
 PTI  plan-2  H48  0.020
 PTI  plan-2  H51  0.020
 PTI  plan-3  N37  0.020
 PTI  plan-3  C55  0.020
 PTI  plan-3  C56  0.020
 PTI  plan-3  C58  0.020
 PTI  plan-3  C60  0.020
 PTI  plan-3  C62  0.020
 PTI  plan-3  C64  0.020
 PTI  plan-3  H56  0.020
 PTI  plan-3  H58  0.020
 PTI  plan-3  H60  0.020
 PTI  plan-3  H62  0.020
 PTI  plan-3  H64  0.020

