# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 21:54:00 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2NC(=O)[C@@]3(C[C@H]3c4ccc5c([nH]nc5c4)/C=C/c6ccc(CN(C)C)cc6)c2c1
#
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
 631  631  (1R,2S)-2-{3-[(E)-2-{4-[(dimethylamino)methyl]phenyl}ethenyl]-2H-indazol-6-yl}-5'-methoxyspiro[cyclopropane-1,3'-indol]-2'(1'H)-one  ligand  63  35  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_631
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
 631  C01  C  CH3   0  -0.434  -2.8161   4.6002   0.6650
 631  O02  O  O2    0  -0.478  -2.8665   3.3503   0.0116
 631  C03  C  CR6   0   0.392  -3.9740   2.5900   0.1621
 631  C04  C  CR16  0  -0.401  -5.0809   2.9597   0.9203
 631  C05  C  CR16  0  -0.292  -6.1888   2.1145   1.0245
 631  C06  C  CR56  0   0.358  -6.1578   0.9092   0.3622
 631  N07  N  NR15  0  -0.765  -7.1201  -0.0977   0.3047
 631  C08  C  CR5   0   0.553  -6.7177  -1.1459  -0.4613
 631  O09  O  O     0  -0.464  -7.3497  -2.1602  -0.6896
 631  C10  C  CR5   0  -0.227  -5.3461  -0.8032  -0.9544
 631  C11  C  CH2   0  -0.454  -4.8941  -1.2977  -2.3048
 631  C12  C  CH1   0  -0.249  -4.3294  -1.9306  -1.0946
 631  C13  C  CR6   0   0.064  -2.9242  -1.6990  -0.6603
 631  C14  C  CR16  0  -0.307  -1.8959  -1.5409  -1.6349
 631  C15  C  CR16  0  -0.320  -0.5948  -1.3051  -1.2839
 631  C16  C  CR56  0  -0.128  -0.2834  -1.2235   0.0866
 631  C17  C  CR5   0   0.429   0.8826  -0.9798   0.8267
 631  C18  C  C1    0  -0.325   2.2210  -0.7109   0.3672
 631  C19  C  C1    0  -0.277   3.2495  -0.3152   1.1333
 631  C20  C  CR6   0   0.140   4.6029  -0.0256   0.6733
 631  C21  C  CR16  0  -0.298   5.4945   0.5909   1.5525
 631  C22  C  CR16  0  -0.296   6.7833   0.9158   1.1548
 631  C23  C  CR6   0   0.080   7.2253   0.6328  -0.1307
 631  C24  C  CH2   0  -0.328   8.6065   1.0229  -0.5822
 631  N25  N  NT    0  -0.399   9.3336  -0.0782  -1.1812
 631  C26  C  CH3   0  -0.522  10.5355   0.3925  -1.8351
 631  C27  C  CH3   0  -0.520   9.6356  -1.1134  -0.2159
 631  C28  C  CR16  0  -0.259   6.3445  -0.0038  -1.0074
 631  C29  C  CR16  0  -0.313   5.0593  -0.3266  -0.6167
 631  N30  N  NR15  0  -0.511   0.4814  -1.0282   2.1092
 631  N31  N  N     0  -0.301  -0.8065  -1.2705   2.2992
 631  C32  C  CR56  0   0.255  -1.3003  -1.3920   1.0635
 631  C33  C  CR16  0  -0.321  -2.6356  -1.6325   0.6770
 631  C34  C  CR56  0   0.125  -5.0491   0.5286  -0.4004
 631  C35  C  CR16  0  -0.467  -3.9576   1.3589  -0.5076
 631  H1   H  HCH3  0   0.257  -1.8529   5.0408   0.4185
 631  H2   H  HCH3  0   0.225  -3.6070   5.2745   0.3241
 631  H3   H  HCH3  0   0.225  -2.8870   4.4987   1.7517
 631  H4   H  HCR6  0   0.279  -5.1078   3.9054   1.4442
 631  H5   H  HCR6  0   0.269  -7.0439   2.4146   1.6161
 631  H6   H  HNR5  0   0.410  -8.0114  -0.0633   0.7755
 631  H7   H  HCH2  0   0.281  -5.6152  -1.8529  -2.8907
 631  H8   H  HCH2  0   0.275  -4.2759  -0.6120  -2.8715
 631  H9   H  HCH1  0   0.298  -4.7369  -2.9043  -0.8379
 631  H10  H  HCR6  0   0.253  -2.1575  -1.6111  -2.6830
 631  H11  H  HCR6  0   0.254   0.1670  -1.1868  -2.0440
 631  H12  H  H     0   0.264   2.3533  -0.8303  -0.7024
 631  H13  H  H     0   0.250   3.0935  -0.1587   2.1968
 631  H14  H  HCR6  0   0.253   5.1744   0.8245   2.5611
 631  H15  H  HCR6  0   0.251   7.4530   1.3973   1.8577
 631  H16  H  HCH2  0   0.252   8.5174   1.8127  -1.3350
 631  H17  H  HCH2  0   0.210   9.1549   1.4673   0.2663
 631  H19  H  HCH3  0   0.192  11.2471   0.8755  -1.1469
 631  H20  H  HCH3  0   0.234  11.0514  -0.4419  -2.3114
 631  H21  H  HCH3  0   0.234  10.2812   1.1168  -2.6106
 631  H22  H  HCH3  0   0.237   8.7185  -1.5244   0.2069
 631  H23  H  HCH3  0   0.234  10.1704  -1.9289  -0.7040
 631  H24  H  HCH3  0   0.192  10.2588  -0.7565   0.6198
 631  H25  H  HCR6  0   0.248   6.6771  -0.2542  -2.0072
 631  H26  H  HCR6  0   0.249   4.4091  -0.8257  -1.3243
 631  H27  H  HNR5  0   0.428   1.0681  -0.9051   2.9217
 631  H28  H  HCR6  0   0.253  -3.4139  -1.7377   1.4233
 631  H29  H  HCR6  0   0.254  -3.0903   1.0793  -1.0935

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
 631  N07  C06  single    1.394  0.020  1.394
 631  N07  C08  single    1.359  0.020  1.359
 631  C05  C06  aromatic  1.376  0.020  1.376
 631  C05  C04  aromatic  1.397  0.020  1.397
 631  O09  C08  double    1.217  0.020  1.217
 631  C06  C34  aromatic  1.398  0.020  1.398
 631  C08  C10  single    1.497  0.020  1.497
 631  C04  C03  aromatic  1.392  0.020  1.392
 631  C34  C10  single    1.473  0.020  1.473
 631  C34  C35  aromatic  1.376  0.020  1.376
 631  C10  C12  single    1.525  0.020  1.525
 631  C10  C11  single    1.507  0.020  1.507
 631  C03  C35  aromatic  1.402  0.020  1.402
 631  C03  O02  single    1.352  0.020  1.352
 631  C12  C11  single    1.478  0.020  1.478
 631  C12  C13  single    1.489  0.020  1.489
 631  C01  O02  single    1.411  0.020  1.411
 631  C14  C13  aromatic  1.426  0.020  1.426
 631  C14  C15  aromatic  1.368  0.020  1.368
 631  C13  C33  aromatic  1.370  0.020  1.370
 631  C15  C16  aromatic  1.408  0.020  1.408
 631  C33  C32  aromatic  1.411  0.020  1.411
 631  C29  C28  aromatic  1.382  0.020  1.382
 631  C29  C20  aromatic  1.401  0.020  1.401
 631  C28  C23  aromatic  1.396  0.020  1.396
 631  C16  C32  aromatic  1.420  0.020  1.420
 631  C16  C17  aromatic  1.402  0.020  1.402
 631  C27  N25  single    1.447  0.020  1.447
 631  C32  N31  aromatic  1.336  0.020  1.336
 631  C19  C20  single    1.459  0.020  1.459
 631  C19  C18  double    1.342  0.020  1.342
 631  C20  C21  aromatic  1.396  0.020  1.396
 631  C23  C24  single    1.505  0.020  1.505
 631  C23  C22  aromatic  1.388  0.020  1.388
 631  C24  N25  single    1.449  0.020  1.449
 631  C17  C18  single    1.440  0.020  1.440
 631  C17  N30  aromatic  1.345  0.020  1.345
 631  N25  C26  single    1.447  0.020  1.447
 631  N31  N30  aromatic  1.324  0.020  1.324
 631  C21  C22  aromatic  1.387  0.020  1.387
 631  C01  H1   single    0.970  0.020  1.090
 631  C01  H2   single    0.970  0.020  1.090
 631  C01  H3   single    0.970  0.020  1.090
 631  C04  H4   single    0.930  0.020  1.080
 631  C05  H5   single    0.930  0.020  1.080
 631  N07  H6   single    0.860  0.020  1.020
 631  C11  H7   single    0.970  0.020  1.090
 631  C11  H8   single    0.970  0.020  1.090
 631  C12  H9   single    0.970  0.020  1.090
 631  C14  H10  single    0.930  0.020  1.080
 631  C15  H11  single    0.930  0.020  1.080
 631  C18  H12  single    0.930  0.020  1.080
 631  C19  H13  single    0.930  0.020  1.080
 631  C21  H14  single    0.930  0.020  1.080
 631  C22  H15  single    0.930  0.020  1.080
 631  C24  H16  single    0.970  0.020  1.090
 631  C24  H17  single    0.970  0.020  1.090
 631  C26  H19  single    0.970  0.020  1.090
 631  C26  H20  single    0.970  0.020  1.090
 631  C26  H21  single    0.970  0.020  1.090
 631  C27  H22  single    0.970  0.020  1.090
 631  C27  H23  single    0.970  0.020  1.090
 631  C27  H24  single    0.970  0.020  1.090
 631  C28  H25  single    0.930  0.020  1.080
 631  C29  H26  single    0.930  0.020  1.080
 631  N30  H27  single    0.860  0.020  1.020
 631  C33  H28  single    0.930  0.020  1.080
 631  C35  H29  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
 631  H3   C01  H2   108.66  3.000
 631  H3   C01  H1   108.68  3.000
 631  H2   C01  H1   108.67  3.000
 631  H3   C01  O02  112.05  3.000
 631  H2   C01  O02  112.07  3.000
 631  H1   C01  O02  106.59  3.000
 631  C03  O02  C01  118.41  3.000
 631  C35  C03  C04  120.20  3.000
 631  C35  C03  O02  115.55  3.000
 631  C04  C03  O02  124.26  3.000
 631  H4   C04  C05  118.23  3.000
 631  H4   C04  C03  121.07  3.000
 631  C05  C04  C03  120.70  3.000
 631  H5   C05  C06  121.60  3.000
 631  H5   C05  C04  119.96  3.000
 631  C06  C05  C04  118.43  3.000
 631  C34  C06  N07  109.16  3.000
 631  C34  C06  C05  121.26  3.000
 631  N07  C06  C05  129.58  3.000
 631  H6   N07  C08  123.44  3.000
 631  H6   N07  C06  124.48  3.000
 631  C08  N07  C06  112.08  3.000
 631  C10  C08  O09  127.22  3.000
 631  C10  C08  N07  106.28  3.000
 631  O09  C08  N07  126.50  3.000
 631  C34  C10  C12  124.66  3.000
 631  C12  C10  C11   58.34  3.000
 631  C34  C10  C11  124.97  3.000
 631  C11  C10  C08  119.65  3.000
 631  C12  C10  C08  118.16  3.000
 631  C34  C10  C08  105.54  3.000
 631  H8   C11  H7   114.94  3.000
 631  H8   C11  C12  118.78  3.000
 631  H7   C11  C12  118.57  3.000
 631  H8   C11  C10  115.60  3.000
 631  H7   C11  C10  116.96  3.000
 631  C12  C11  C10   61.41  3.000
 631  H9   C12  C13  115.12  3.000
 631  H9   C12  C11  115.72  3.000
 631  C13  C12  C11  122.20  3.000
 631  H9   C12  C10  113.01  3.000
 631  C13  C12  C10  119.18  3.000
 631  C11  C12  C10   60.25  3.000
 631  C33  C13  C14  120.67  3.000
 631  C33  C13  C12  119.42  3.000
 631  C14  C13  C12  119.91  3.000
 631  H10  C14  C15  119.31  3.000
 631  H10  C14  C13  118.71  3.000
 631  C15  C14  C13  121.98  3.000
 631  H11  C15  C16  121.43  3.000
 631  H11  C15  C14  120.52  3.000
 631  C16  C15  C14  118.05  3.000
 631  C32  C16  C17  104.65  3.000
 631  C17  C16  C15  135.05  3.000
 631  C32  C16  C15  120.29  3.000
 631  N30  C17  C18  126.03  3.000
 631  N30  C17  C16  104.42  3.000
 631  C18  C17  C16  129.54  3.000
 631  H12  C18  C19  120.13  3.000
 631  H12  C18  C17  114.05  3.000
 631  C19  C18  C17  125.80  3.000
 631  H13  C19  C20  114.42  3.000
 631  H13  C19  C18  119.43  3.000
 631  C20  C19  C18  126.13  3.000
 631  C29  C20  C21  117.83  3.000
 631  C21  C20  C19  118.80  3.000
 631  C29  C20  C19  123.37  3.000
 631  H14  C21  C22  119.39  3.000
 631  H14  C21  C20  119.53  3.000
 631  C22  C21  C20  121.08  3.000
 631  H15  C22  C23  119.62  3.000
 631  H15  C22  C21  119.49  3.000
 631  C23  C22  C21  120.89  3.000
 631  C28  C23  C24  120.59  3.000
 631  C24  C23  C22  121.15  3.000
 631  C28  C23  C22  118.26  3.000
 631  H17  C24  H16  106.18  3.000
 631  H17  C24  N25  111.99  3.000
 631  H16  C24  N25  107.75  3.000
 631  H17  C24  C23  109.26  3.000
 631  H16  C24  C23  108.58  3.000
 631  N25  C24  C23  112.81  3.000
 631  C27  N25  C26  111.15  3.000
 631  C26  N25  C24  110.88  3.000
 631  C27  N25  C24  111.87  3.000
 631  H21  C26  H20  107.92  3.000
 631  H21  C26  H19  107.67  3.000
 631  H20  C26  H19  107.63  3.000
 631  H21  C26  N25  110.09  3.000
 631  H20  C26  N25  109.96  3.000
 631  H19  C26  N25  113.38  3.000
 631  H24  C27  H23  107.72  3.000
 631  H24  C27  H22  107.68  3.000
 631  H23  C27  H22  107.71  3.000
 631  H24  C27  N25  113.09  3.000
 631  H23  C27  N25  109.79  3.000
 631  H22  C27  N25  110.66  3.000
 631  H25  C28  C29  119.52  3.000
 631  H25  C28  C23  119.43  3.000
 631  C29  C28  C23  121.05  3.000
 631  H26  C29  C28  118.78  3.000
 631  H26  C29  C20  120.34  3.000
 631  C28  C29  C20  120.87  3.000
 631  H27  N30  N31  118.16  3.000
 631  H27  N30  C17  126.14  3.000
 631  N31  N30  C17  115.70  3.000
 631  C32  N31  N30  104.08  3.000
 631  C33  C32  N31  128.21  3.000
 631  N31  C32  C16  111.15  3.000
 631  C33  C32  C16  120.63  3.000
 631  H28  C33  C32  120.52  3.000
 631  H28  C33  C13  121.10  3.000
 631  C32  C33  C13  118.37  3.000
 631  C35  C34  C10  132.58  3.000
 631  C35  C34  C06  120.48  3.000
 631  C10  C34  C06  106.94  3.000
 631  H29  C35  C34  121.43  3.000
 631  H29  C35  C03  119.64  3.000
 631  C34  C35  C03  118.93  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
 631  CONST_01  C06  C05  C04  C03     0.00   0.0  0
 631  CONST_02  C06  C34  C35  C03     0.00   0.0  0
 631  CONST_03  C34  C06  C05  C04     0.00   0.0  0
 631  CONST_04  C34  C35  C03  C04     0.00   0.0  0
 631  CONST_05  C35  C34  C06  C05     0.00   0.0  0
 631  CONST_06  C35  C03  C04  C05     0.00   0.0  0
 631  CONST_07  C16  C15  C14  C13     0.00   0.0  0
 631  CONST_08  C16  C32  C33  C13     0.00   0.0  0
 631  CONST_09  N31  C32  C33  C13   180.00   0.0  0
 631  CONST_10  C32  C33  C13  C14     0.00   0.0  0
 631  CONST_11  C32  C16  C15  C14     0.00   0.0  0
 631  CONST_12  C17  C16  C15  C14   180.00   0.0  0
 631  CONST_13  C33  C13  C14  C15     0.00   0.0  0
 631  CONST_14  C33  C32  C16  C15     0.00   0.0  0
 631  CONST_15  N31  C32  C16  C15   180.00   0.0  0
 631  CONST_16  N30  C17  C16  C15   180.00   0.0  0
 631  CONST_17  N30  N31  C32  C16     0.00   0.0  0
 631  CONST_18  N31  N30  C17  C16     0.00   0.0  0
 631  CONST_19  C33  C32  C16  C17   180.00   0.0  0
 631  CONST_20  N31  C32  C16  C17     0.00   0.0  0
 631  CONST_21  C32  N31  N30  C17     0.00   0.0  0
 631  CONST_22  C23  C28  C29  C20     0.00   0.0  0
 631  CONST_23  C23  C22  C21  C20     0.00   0.0  0
 631  CONST_24  C28  C29  C20  C21     0.00   0.0  0
 631  CONST_25  C28  C23  C22  C21     0.00   0.0  0
 631  CONST_26  C29  C28  C23  C22     0.00   0.0  0
 631  CONST_27  C29  C20  C21  C22     0.00   0.0  0
 631  CONST_28  C32  C16  C17  N30     0.00   0.0  0
 631  CONST_29  C33  C32  N31  N30   180.00   0.0  0
 631  CONST_30  C10  C34  C35  C03   180.00   0.0  0
 631  CONST_31  C10  C34  C06  C05   180.00   0.0  0
 631  CONST_32  C10  C34  C06  N07     0.00   0.0  0
 631  CONST_33  C15  C14  C13  C12   180.00   0.0  0
 631  CONST_34  C32  C33  C13  C12   180.00   0.0  0
 631  CONST_35  C10  C08  N07  C06     0.00   0.0  0
 631  CONST_36  C05  C04  C03  O02   180.00   0.0  0
 631  CONST_37  C34  C35  C03  O02   180.00   0.0  0
 631  CONST_38  C18  C17  C16  C15     0.00   0.0  0
 631  CONST_39  C32  C16  C17  C18   180.00   0.0  0
 631  CONST_40  N31  N30  C17  C18   180.00   0.0  0
 631  CONST_41  C28  C29  C20  C19   180.00   0.0  0
 631  CONST_42  C22  C21  C20  C19   180.00   0.0  0
 631  CONST_43  C24  C23  C22  C21   180.00   0.0  0
 631  CONST_44  C29  C28  C23  C24   180.00   0.0  0
 631  CONST_45  O09  C08  N07  C06   180.00   0.0  0
 631  CONST_46  H5   C05  C04  C03   180.00   0.0  0
 631  CONST_47  H29  C35  C03  C04   180.00   0.0  0
 631  CONST_48  H4   C04  C05  C06   180.00   0.0  0
 631  CONST_49  H10  C14  C13  C12     0.00   0.0  0
 631  CONST_50  H28  C33  C13  C12     0.00   0.0  0
 631  CONST_51  H11  C15  C14  C13   180.00   0.0  0
 631  CONST_52  H27  N30  C17  C16   180.00   0.0  0
 631  CONST_53  H25  C28  C29  C20   180.00   0.0  0
 631  CONST_54  H15  C22  C21  C20   180.00   0.0  0
 631  CONST_55  H26  C29  C20  C21   180.00   0.0  0
 631  CONST_56  H14  C21  C22  C23   180.00   0.0  0
 631  CONST_57  H6   N07  C08  C10   180.00   0.0  0
 631  CONST_58  C20  C19  C18  C17   180.00   0.0  0
 631  CONST_59  H13  C19  C18  C17     0.00   0.0  0
 631  CONST_60  H12  C18  C19  C20     0.00   0.0  0
 631  Var_01    C12  C10  C34  C06  -141.34  30.0  1
 631  Var_02    C11  C12  C10  C08   109.21  30.0  3
 631  Var_03    C14  C13  C12  C10  -106.80  30.0  2
 631  Var_04    C04  C03  O02  C01     0.24  30.0  2
 631  Var_05    C19  C18  C17  C16   170.69  30.0  2
 631  Var_06    C29  C20  C19  C18   -10.34  30.0  2
 631  Var_07    N25  C24  C23  C22   129.03  30.0  2
 631  Var_08    C27  N25  C24  C23   -66.69  30.0  3
 631  Var_09    H1   C01  O02  C03   179.81  30.0  3
 631  Var_10    H22  C27  N25  C24    60.52  30.0  3
 631  Var_11    H19  C26  N25  C24    61.53  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
 631  chir_01  C12  C10  C11  C13  both

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
 631  plan-1  C19  0.020
 631  plan-1  C20  0.020
 631  plan-1  C21  0.020
 631  plan-1  C22  0.020
 631  plan-1  C23  0.020
 631  plan-1  C24  0.020
 631  plan-1  C28  0.020
 631  plan-1  C29  0.020
 631  plan-1  H14  0.020
 631  plan-1  H15  0.020
 631  plan-1  H25  0.020
 631  plan-1  H26  0.020
 631  plan-2  O02  0.020
 631  plan-2  C03  0.020
 631  plan-2  C04  0.020
 631  plan-2  C05  0.020
 631  plan-2  C06  0.020
 631  plan-2  N07  0.020
 631  plan-2  C08  0.020
 631  plan-2  O09  0.020
 631  plan-2  C10  0.020
 631  plan-2  C34  0.020
 631  plan-2  C35  0.020
 631  plan-2  H4   0.020
 631  plan-2  H5   0.020
 631  plan-2  H6   0.020
 631  plan-2  H29  0.020
 631  plan-3  C12  0.020
 631  plan-3  C13  0.020
 631  plan-3  C14  0.020
 631  plan-3  C15  0.020
 631  plan-3  C16  0.020
 631  plan-3  C17  0.020
 631  plan-3  C18  0.020
 631  plan-3  N30  0.020
 631  plan-3  N31  0.020
 631  plan-3  C32  0.020
 631  plan-3  C33  0.020
 631  plan-3  H10  0.020
 631  plan-3  H11  0.020
 631  plan-3  H27  0.020
 631  plan-3  H28  0.020
 631  plan-4  C17  0.020
 631  plan-4  C18  0.020
 631  plan-4  C19  0.020
 631  plan-4  C20  0.020
 631  plan-4  H12  0.020
 631  plan-4  H13  0.020

