# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:30:56 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OCCc2ccc(Cl)cc2Cl)C(=O)NCC3CCN(CC3)c4ccncc4
#
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
 I1H  I1H  3-[2-(2,4-dichlorophenyl)ethoxy]-4-methoxy-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide  ligand  64  35  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_I1H
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
 I1H  C1    C   CR6   0   0.311  -1.6448   3.6642   0.5043
 I1H  C2    C   CR6   0   0.345  -2.1645   2.3535   0.4243
 I1H  C3    C   CR16  0  -0.414  -1.3521   1.2774   0.7190
 I1H  C4    C   CR6   0  -0.040  -0.0135   1.4632   1.0850
 I1H  C5    C   CR16  0  -0.316   0.4849   2.7520   1.1747
 I1H  C6    C   CR16  0  -0.371  -0.3258   3.8457   0.8861
 I1H  O7    O   O2    0  -0.456  -2.5021   4.6473   0.1998
 I1H  O8    O   O2    0  -0.469  -3.4562   2.2678   0.0560
 I1H  C9    C   CH2   0  -0.163  -4.0672   0.9913   0.0326
 I1H  C10   C   CH2   0  -0.543  -5.5249   1.1907  -0.3544
 I1H  C13   C   CR6   0   0.195  -6.2483  -0.1243  -0.3866
 I1H  C16   C   CR16  0  -0.326  -6.9660  -0.5536   0.7274
 I1H  C17   C   CR16  0  -0.184  -7.6280  -1.7697   0.7580
 I1H  C18   C   CR6   0  -0.066  -7.5717  -2.5863  -0.3594
 I1H  C19   C   CR16  0  -0.147  -6.8705  -2.2046  -1.4903
 I1H  C20   C   CR6   0  -0.120  -6.2177  -0.9811  -1.4843
 I1H  CL21  CL  CL    0  -0.114  -5.3440  -0.5311  -2.9126
 I1H  CL22  CL  CL    0  -0.116  -8.3900  -4.1105  -0.3509
 I1H  C23   C   C     0   0.549   0.7898   0.2406   1.3857
 I1H  N24   N   NH1   0  -0.672   2.1245   0.3758   1.3753
 I1H  C25   C   CH2   0  -0.220   3.0255  -0.7080   1.7050
 I1H  C26   C   CH1   0  -0.317   4.4559  -0.3737   1.3091
 I1H  C29   C   CH2   0  -0.424   5.4091  -1.4610   1.7836
 I1H  C30   C   CH2   0  -0.305   6.8438  -1.1456   1.3960
 I1H  N31   N   NT    0  -0.513   6.9907  -0.9278  -0.0374
 I1H  C32   C   CH2   0  -0.301   6.0771   0.0677  -0.5761
 I1H  C33   C   CH2   0  -0.422   4.6316  -0.2172  -0.1955
 I1H  C43   C   CR6   0   0.480   8.1948  -1.1516  -0.6471
 I1H  C44   C   CR16  0  -0.428   8.5699  -0.5207  -1.8498
 I1H  C45   C   CR16  0  -0.077   9.7820  -0.8222  -2.4404
 I1H  N46   N   N     0  -0.434  10.6732  -1.6813  -1.9573
 I1H  C47   C   CR16  0  -0.078  10.3303  -2.2705  -0.8143
 I1H  C48   C   CR16  0  -0.417   9.1509  -2.0514  -0.1328
 I1H  O52   O   O     0  -0.499   0.2458  -0.8343   1.6152
 I1H  C7    C   CH3   0  -0.440  -2.0397   5.9837   0.2544
 I1H  H3    H   HCR6  0   0.281  -1.7353   0.2678   0.6631
 I1H  H5    H   HCR6  0   0.256   1.5008   2.9523   1.4899
 I1H  H6    H   HCR6  0   0.289   0.0923   4.8387   0.9756
 I1H  H9C1  H   HCH2  0   0.228  -3.5640   0.3353  -0.6864
 I1H  H9C2  H   HCH2  0   0.235  -4.0045   0.5161   1.0182
 I1H  H101  H   HCH2  0   0.272  -6.0042   1.8435   0.3771
 I1H  H102  H   HCH2  0   0.264  -5.5840   1.6921  -1.3221
 I1H  H16   H   HCR6  0   0.274  -7.0100   0.0893   1.5979
 I1H  H17   H   HCR6  0   0.286  -8.1803  -2.0713   1.6371
 I1H  H19   H   HCR6  0   0.302  -6.8308  -2.8445  -2.3606
 I1H  H24   H   HNH1  0   0.407   2.5307   1.2713   1.1626
 I1H  H251  H   HCH2  0   0.242   2.9832  -0.9212   2.7783
 I1H  H252  H   HCH2  0   0.234   2.7062  -1.6160   1.1874
 I1H  H26   H   HCH1  0   0.237   4.7460   0.5664   1.7983
 I1H  H291  H   HCH2  0   0.246   5.3634  -1.5699   2.8698
 I1H  H292  H   HCH2  0   0.229   5.1167  -2.4229   1.3504
 I1H  H301  H   HCH2  0   0.229   7.1816  -0.2538   1.9422
 I1H  H302  H   HCH2  0   0.264   7.4723  -1.9697   1.7187
 I1H  H321  H   HCH2  0   0.227   6.3607   1.0733  -0.2359
 I1H  H322  H   HCH2  0   0.259   6.1359   0.0688  -1.6617
 I1H  H331  H   HCH2  0   0.228   4.2999  -1.1337  -0.6946
 I1H  H332  H   HCH2  0   0.245   4.0205   0.5973  -0.5906
 I1H  H44   H   HCR6  0   0.270   7.9466   0.2138  -2.3357
 I1H  H45   H   HCR6  0   0.255  10.0465  -0.3210  -3.3662
 I1H  H47   H   HCR6  0   0.255  11.0451  -2.9743  -0.4001
 I1H  H48   H   HCR6  0   0.271   8.9943  -2.6012   0.7827
 I1H  H7C1  H   HCH3  0   0.232  -1.7136   6.2609   1.2598
 I1H  H7C2  H   HCH3  0   0.232  -1.2186   6.1590  -0.4452
 I1H  H7C3  H   HCH3  0   0.263  -2.8813   6.6110  -0.0274

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
 I1H  C1   C2    aromatic  1.412  0.020  1.412
 I1H  C1   C6    aromatic  1.385  0.020  1.385
 I1H  C1   O7    single    1.339  0.020  1.339
 I1H  C2   C3    aromatic  1.380  0.020  1.380
 I1H  C2   O8    single    1.346  0.020  1.346
 I1H  C3   C4    aromatic  1.400  0.020  1.400
 I1H  C3   H3    single    0.930  0.020  1.080
 I1H  C4   C5    aromatic  1.385  0.020  1.385
 I1H  C4   C23   single    1.493  0.020  1.493
 I1H  C5   C6    aromatic  1.392  0.020  1.392
 I1H  C5   H5    single    0.930  0.020  1.080
 I1H  C6   H6    single    0.930  0.020  1.080
 I1H  O7   C7    single    1.415  0.020  1.415
 I1H  O8   C9    single    1.415  0.020  1.415
 I1H  C9   C10   single    1.521  0.020  1.521
 I1H  C9   H9C1  single    0.970  0.020  1.090
 I1H  C9   H9C2  single    0.970  0.020  1.090
 I1H  C10  C13   single    1.501  0.020  1.501
 I1H  C10  H101  single    0.970  0.020  1.090
 I1H  C10  H102  single    0.970  0.020  1.090
 I1H  C13  C16   aromatic  1.393  0.020  1.393
 I1H  C13  C20   aromatic  1.393  0.020  1.393
 I1H  C16  C17   aromatic  1.385  0.020  1.385
 I1H  C16  H16   single    0.930  0.020  1.080
 I1H  C17  C18   aromatic  1.385  0.020  1.385
 I1H  C17  H17   single    0.930  0.020  1.080
 I1H  C18  C19   aromatic  1.384  0.020  1.384
 I1H  C18  CL22  single    1.730  0.020  1.730
 I1H  C19  C20   aromatic  1.387  0.020  1.387
 I1H  C19  H19   single    0.930  0.020  1.080
 I1H  C20  CL21  single    1.734  0.020  1.734
 I1H  C23  N24   single    1.342  0.020  1.342
 I1H  C23  O52   double    1.226  0.020  1.226
 I1H  N24  C25   single    1.448  0.020  1.448
 I1H  N24  H24   single    0.860  0.020  1.020
 I1H  C25  C26   single    1.521  0.020  1.521
 I1H  C25  H251  single    0.970  0.020  1.090
 I1H  C25  H252  single    0.970  0.020  1.090
 I1H  C26  C29   single    1.522  0.020  1.522
 I1H  C26  C33   single    1.523  0.020  1.523
 I1H  C26  H26   single    0.970  0.020  1.090
 I1H  C29  C30   single    1.519  0.020  1.519
 I1H  C29  H291  single    0.970  0.020  1.090
 I1H  C29  H292  single    0.970  0.020  1.090
 I1H  C30  N31   single    1.457  0.020  1.457
 I1H  C30  H301  single    0.970  0.020  1.090
 I1H  C30  H302  single    0.970  0.020  1.090
 I1H  N31  C32   single    1.455  0.020  1.455
 I1H  N31  C43   single    1.368  0.020  1.368
 I1H  C32  C33   single    1.522  0.020  1.522
 I1H  C32  H321  single    0.970  0.020  1.090
 I1H  C32  H322  single    0.970  0.020  1.090
 I1H  C33  H331  single    0.970  0.020  1.090
 I1H  C33  H332  single    0.970  0.020  1.090
 I1H  C43  C44   aromatic  1.409  0.020  1.409
 I1H  C43  C48   aromatic  1.410  0.020  1.410
 I1H  C44  C45   aromatic  1.382  0.020  1.382
 I1H  C44  H44   single    0.930  0.020  1.080
 I1H  C45  N46   aromatic  1.329  0.020  1.329
 I1H  C45  H45   single    0.930  0.020  1.080
 I1H  N46  C47   aromatic  1.331  0.020  1.331
 I1H  C47  C48   aromatic  1.380  0.020  1.380
 I1H  C47  H47   single    0.930  0.020  1.080
 I1H  C48  H48   single    0.930  0.020  1.080
 I1H  C7   H7C1  single    0.970  0.020  1.090
 I1H  C7   H7C2  single    0.970  0.020  1.090
 I1H  C7   H7C3  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
 I1H  O7    C1   C6    125.17  3.000
 I1H  O7    C1   C2    115.64  3.000
 I1H  C6    C1   C2    119.19  3.000
 I1H  O8    C2   C3    125.01  3.000
 I1H  O8    C2   C1    115.33  3.000
 I1H  C3    C2   C1    119.67  3.000
 I1H  H3    C3   C4    118.44  3.000
 I1H  H3    C3   C2    120.55  3.000
 I1H  C4    C3   C2    121.00  3.000
 I1H  C23   C4   C5    123.73  3.000
 I1H  C23   C4   C3    117.27  3.000
 I1H  C5    C4   C3    118.98  3.000
 I1H  H5    C5   C6    117.50  3.000
 I1H  H5    C5   C4    121.93  3.000
 I1H  C6    C5   C4    120.56  3.000
 I1H  H6    C6   C5    118.64  3.000
 I1H  H6    C6   C1    120.76  3.000
 I1H  C5    C6   C1    120.59  3.000
 I1H  C7    O7   C1    118.37  3.000
 I1H  C9    O8   C2    118.44  3.000
 I1H  H9C2  C9   H9C1  107.71  3.000
 I1H  H9C2  C9   C10   109.90  3.000
 I1H  H9C1  C9   C10   110.58  3.000
 I1H  H9C2  C9   O8    110.58  3.000
 I1H  H9C1  C9   O8    110.65  3.000
 I1H  C10   C9   O8    107.44  3.000
 I1H  H102  C10  H101  107.20  3.000
 I1H  H102  C10  C13   110.93  3.000
 I1H  H101  C10  C13   109.07  3.000
 I1H  H102  C10  C9    109.73  3.000
 I1H  H101  C10  C9    109.19  3.000
 I1H  C13   C10  C9    110.63  3.000
 I1H  C20   C13  C16   116.88  3.000
 I1H  C20   C13  C10   123.04  3.000
 I1H  C16   C13  C10   120.07  3.000
 I1H  H16   C16  C17   118.95  3.000
 I1H  H16   C16  C13   118.74  3.000
 I1H  C17   C16  C13   122.31  3.000
 I1H  H17   C17  C18   120.81  3.000
 I1H  H17   C17  C16   120.47  3.000
 I1H  C18   C17  C16   118.72  3.000
 I1H  CL22  C18  C19   119.11  3.000
 I1H  CL22  C18  C17   119.75  3.000
 I1H  C19   C18  C17   121.13  3.000
 I1H  H19   C19  C20   120.56  3.000
 I1H  H19   C19  C18   120.87  3.000
 I1H  C20   C19  C18   118.57  3.000
 I1H  CL21  C20  C19   117.56  3.000
 I1H  CL21  C20  C13   120.04  3.000
 I1H  C19   C20  C13   122.40  3.000
 I1H  O52   C23  N24   122.08  3.000
 I1H  O52   C23  C4    121.11  3.000
 I1H  N24   C23  C4    116.81  3.000
 I1H  H24   N24  C25   117.60  3.000
 I1H  H24   N24  C23   119.54  3.000
 I1H  C25   N24  C23   122.83  3.000
 I1H  H252  C25  H251  106.92  3.000
 I1H  H252  C25  C26   109.52  3.000
 I1H  H251  C25  C26   109.52  3.000
 I1H  H252  C25  N24   109.41  3.000
 I1H  H251  C25  N24   110.18  3.000
 I1H  C26   C25  N24   111.19  3.000
 I1H  H26   C26  C33   108.76  3.000
 I1H  H26   C26  C29   107.89  3.000
 I1H  C33   C26  C29   108.01  3.000
 I1H  H26   C26  C25   108.69  3.000
 I1H  C33   C26  C25   112.83  3.000
 I1H  C29   C26  C25   110.53  3.000
 I1H  H292  C29  H291  107.13  3.000
 I1H  H292  C29  C30   109.49  3.000
 I1H  H291  C29  C30   108.29  3.000
 I1H  H292  C29  C26   109.70  3.000
 I1H  H291  C29  C26   110.80  3.000
 I1H  C30   C29  C26   111.32  3.000
 I1H  H302  C30  H301  106.88  3.000
 I1H  H302  C30  N31   110.34  3.000
 I1H  H301  C30  N31   109.67  3.000
 I1H  H302  C30  C29   108.25  3.000
 I1H  H301  C30  C29   109.38  3.000
 I1H  N31   C30  C29   112.16  3.000
 I1H  C43   N31  C32   119.98  3.000
 I1H  C43   N31  C30   120.17  3.000
 I1H  C32   N31  C30   113.78  3.000
 I1H  H322  C32  H321  107.11  3.000
 I1H  H322  C32  C33   107.54  3.000
 I1H  H321  C32  C33   109.82  3.000
 I1H  H322  C32  N31   109.67  3.000
 I1H  H321  C32  N31   110.46  3.000
 I1H  C33   C32  N31   112.08  3.000
 I1H  H332  C33  H331  106.85  3.000
 I1H  H332  C33  C32   107.54  3.000
 I1H  H331  C33  C32   109.29  3.000
 I1H  H332  C33  C26   111.68  3.000
 I1H  H331  C33  C26   109.23  3.000
 I1H  C32   C33  C26   112.08  3.000
 I1H  C48   C43  C44   114.61  3.000
 I1H  C48   C43  N31   122.59  3.000
 I1H  C44   C43  N31   122.78  3.000
 I1H  H44   C44  C45   117.57  3.000
 I1H  H44   C44  C43   122.37  3.000
 I1H  C45   C44  C43   120.05  3.000
 I1H  H45   C45  N46   116.44  3.000
 I1H  H45   C45  C44   118.53  3.000
 I1H  N46   C45  C44   125.03  3.000
 I1H  C47   N46  C45   115.20  3.000
 I1H  H47   C47  C48   118.52  3.000
 I1H  H47   C47  N46   116.44  3.000
 I1H  C48   C47  N46   125.04  3.000
 I1H  H48   C48  C47   117.52  3.000
 I1H  H48   C48  C43   122.41  3.000
 I1H  C47   C48  C43   120.06  3.000
 I1H  H7C3  C7   H7C2  108.86  3.000
 I1H  H7C3  C7   H7C1  108.86  3.000
 I1H  H7C2  C7   H7C1  108.91  3.000
 I1H  H7C3  C7   O7    106.38  3.000
 I1H  H7C2  C7   O7    111.86  3.000
 I1H  H7C1  C7   O7    111.87  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
 I1H  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 I1H  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 I1H  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 I1H  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 I1H  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 I1H  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 I1H  CONST_07  C18   C17  C16  C13     0.00   0.0  0
 I1H  CONST_08  C18   C19  C20  C13     0.00   0.0  0
 I1H  CONST_09  C19   C20  C13  C16     0.00   0.0  0
 I1H  CONST_10  C19   C18  C17  C16     0.00   0.0  0
 I1H  CONST_11  C20   C13  C16  C17     0.00   0.0  0
 I1H  CONST_12  C20   C19  C18  C17     0.00   0.0  0
 I1H  CONST_13  N46   C45  C44  C43     0.00   0.0  0
 I1H  CONST_14  N46   C47  C48  C43     0.00   0.0  0
 I1H  CONST_15  C47   C48  C43  C44     0.00   0.0  0
 I1H  CONST_16  C47   N46  C45  C44     0.00   0.0  0
 I1H  CONST_17  C48   C43  C44  C45     0.00   0.0  0
 I1H  CONST_18  C48   C47  N46  C45     0.00   0.0  0
 I1H  CONST_19  C45   C44  C43  N31   180.00   0.0  0
 I1H  CONST_20  C47   C48  C43  N31   180.00   0.0  0
 I1H  CONST_21  C23   C4   C3   C2    180.00   0.0  0
 I1H  CONST_22  O7    C1   C2   C3    180.00   0.0  0
 I1H  CONST_23  O8    C2   C3   C4    180.00   0.0  0
 I1H  CONST_24  O7    C1   C6   C5    180.00   0.0  0
 I1H  CONST_25  O8    C2   C1   C6    180.00   0.0  0
 I1H  CONST_26  C23   C4   C5   C6    180.00   0.0  0
 I1H  CONST_27  C17   C16  C13  C10   180.00   0.0  0
 I1H  CONST_28  C19   C20  C13  C10   180.00   0.0  0
 I1H  CONST_29  CL21  C20  C13  C16   180.00   0.0  0
 I1H  CONST_30  CL22  C18  C17  C16   180.00   0.0  0
 I1H  CONST_31  CL21  C20  C19  C18   180.00   0.0  0
 I1H  CONST_32  CL22  C18  C19  C20   180.00   0.0  0
 I1H  CONST_33  H3    C3   C2   C1    180.00   0.0  0
 I1H  CONST_34  H5    C5   C6   C1    180.00   0.0  0
 I1H  CONST_35  H6    C6   C1   C2    180.00   0.0  0
 I1H  CONST_36  H17   C17  C16  C13   180.00   0.0  0
 I1H  CONST_37  H19   C19  C20  C13   180.00   0.0  0
 I1H  CONST_38  H16   C16  C17  C18   180.00   0.0  0
 I1H  CONST_39  H44   C44  C43  N31     0.00   0.0  0
 I1H  CONST_40  H48   C48  C43  N31     0.00   0.0  0
 I1H  CONST_41  H45   C45  C44  C43   180.00   0.0  0
 I1H  CONST_42  H47   C47  C48  C43   180.00   0.0  0
 I1H  CONST_43  C25   N24  C23  C4    180.00   0.0  0
 I1H  CONST_44  H24   N24  C23  C4      0.00   0.0  0
 I1H  CONST_45  O52   C23  N24  C25     0.00   0.0  0
 I1H  Var_01    N31   C30  C29  C26   -55.59  30.0  1
 I1H  Var_02    N31   C32  C33  C26    53.97  30.0  1
 I1H  Var_03    C32   N31  C30  C29    53.12  30.0  1
 I1H  Var_04    C33   C32  N31  C30   -52.06  30.0  1
 I1H  Var_05    C44   C43  N31  C30  -155.47  30.0  2
 I1H  Var_06    N24   C23  C4   C3    162.32  30.0  2
 I1H  Var_07    C16   C13  C10  C9     95.19  30.0  2
 I1H  Var_08    C10   C9   O8   C2    177.57  30.0  3
 I1H  Var_09    C13   C10  C9   O8   -179.39  30.0  3
 I1H  Var_10    C26   C25  N24  C23   167.07  30.0  3
 I1H  Var_11    H7C1  C7   O7   C1    -61.39  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
 I1H  chir_01  C26  C25  C29  C33  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
 I1H  plan-1  C1    0.020
 I1H  plan-1  C2    0.020
 I1H  plan-1  C3    0.020
 I1H  plan-1  C4    0.020
 I1H  plan-1  C5    0.020
 I1H  plan-1  C6    0.020
 I1H  plan-1  O7    0.020
 I1H  plan-1  O8    0.020
 I1H  plan-1  C23   0.020
 I1H  plan-1  H3    0.020
 I1H  plan-1  H5    0.020
 I1H  plan-1  H6    0.020
 I1H  plan-2  C10   0.020
 I1H  plan-2  C13   0.020
 I1H  plan-2  C16   0.020
 I1H  plan-2  C17   0.020
 I1H  plan-2  C18   0.020
 I1H  plan-2  C19   0.020
 I1H  plan-2  C20   0.020
 I1H  plan-2  CL21  0.020
 I1H  plan-2  CL22  0.020
 I1H  plan-2  H16   0.020
 I1H  plan-2  H17   0.020
 I1H  plan-2  H19   0.020
 I1H  plan-3  N31   0.020
 I1H  plan-3  C43   0.020
 I1H  plan-3  C44   0.020
 I1H  plan-3  C45   0.020
 I1H  plan-3  N46   0.020
 I1H  plan-3  C47   0.020
 I1H  plan-3  C48   0.020
 I1H  plan-3  H44   0.020
 I1H  plan-3  H45   0.020
 I1H  plan-3  H47   0.020
 I1H  plan-3  H48   0.020
 I1H  plan-4  C4    0.020
 I1H  plan-4  C23   0.020
 I1H  plan-4  N24   0.020
 I1H  plan-4  C25   0.020
 I1H  plan-4  O52   0.020
 I1H  plan-4  H24   0.020

