# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 00:54:31 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: {4-methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-yl)amino]phenyl}methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
#
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
 AS6  AS6  {4-methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-yl)amino]phenyl}methanol  ligand  69  36  .  2022-07-24  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_AS6
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
 AS6  C1    C  CH3   0  -0.667   6.6199   0.9645   1.4252
 AS6  C2    C  CH1   0  -0.120   5.5188   1.7803   0.7648
 AS6  C3    C  CH3   0  -0.654   6.0394   2.4768  -0.4879
 AS6  N1    N  NT    0  -0.578   4.3080   0.9881   0.5003
 AS6  C4    C  CR6   0   0.540   3.0770   1.5523   0.5544
 AS6  C5    C  CR16  0  -0.445   2.8617   2.9246   0.8255
 AS6  C6    C  CR16  0  -0.007   1.5543   3.3319   0.8849
 AS6  N2    N  N     0  -0.496   0.5059   2.5303   0.6884
 AS6  C7    C  CR6   0   0.593   0.8167   1.2722   0.4104
 AS6  N3    N  NH1   0  -0.780  -0.1773   0.3652   0.1552
 AS6  C8    C  CR6   0   0.435  -1.5549   0.4919   0.1534
 AS6  C9    C  CR16  0  -0.490  -2.2755  -0.6421  -0.2412
 AS6  C10   C  CR6   0   0.435  -3.6705  -0.6649  -0.2994
 AS6  C11   C  CR16  0  -0.367  -4.3576   0.4979   0.0944
 AS6  C12   C  CR6   0  -0.170  -3.6262   1.5945   0.4975
 AS6  C13   C  CR16  0  -0.351  -2.2413   1.6441   0.5341
 AS6  S1    S  S     0   1.217  -4.5120   3.0335   1.0531
 AS6  O1    O  OS    0  -0.670  -3.6944   4.2181   0.7966
 AS6  O2    O  OS    0  -0.671  -5.8685   2.9949   0.5080
 AS6  C14   C  CH3   0  -0.789  -4.6107   2.7962   2.8134
 AS6  N4    N  NT    0  -0.533  -4.3637  -1.7710  -0.7593
 AS6  C15   C  CH2   0  -0.331  -3.6188  -2.9609  -1.1285
 AS6  C16   C  CH2   0  -0.186  -4.4887  -3.8970  -1.9473
 AS6  O3    O  O2    0  -0.480  -5.6837  -4.2307  -1.2826
 AS6  C17   C  CH2   0  -0.189  -6.4239  -3.0636  -1.0145
 AS6  C18   C  CH2   0  -0.325  -5.6476  -2.0923  -0.1479
 AS6  N5    N  N     0  -0.513   2.0366   0.7513   0.3399
 AS6  C19   C  CR6   0   0.271   4.4177  -0.3732   0.0874
 AS6  C20   C  CR16  0  -0.274   4.5489  -1.3508   1.0652
 AS6  C21   C  CR6   0   0.034   4.6891  -2.6928   0.7338
 AS6  C22   C  CH2   0  -0.203   4.8839  -3.7391   1.7953
 AS6  O4    O  OH1   0  -0.667   4.0648  -3.4503   2.9044
 AS6  C23   C  CR16  0  -0.287   4.6715  -3.0398  -0.6115
 AS6  C24   C  CR16  0  -0.308   4.5180  -2.0681  -1.5875
 AS6  C25   C  CR6   0   0.093   4.3842  -0.7194  -1.2664
 AS6  C26   C  CH3   0  -0.737   4.2017   0.2848  -2.3663
 AS6  H11C  H  HCH3  0   0.247   7.4569   1.6288   1.6412
 AS6  H12C  H  HCH3  0   0.240   6.2943   0.5253   2.3673
 AS6  H13C  H  HCH3  0   0.233   6.9910   0.1663   0.7824
 AS6  H2    H  HCH1  0   0.251   5.2336   2.5438   1.4898
 AS6  H31C  H  HCH3  0   0.227   6.5067   1.7667  -1.1711
 AS6  H32C  H  HCH3  0   0.237   5.2461   2.9946  -1.0272
 AS6  H33C  H  HCH3  0   0.240   6.7952   3.2147  -0.2163
 AS6  H5    H  HCR6  0   0.276   3.6556   3.6402   0.9662
 AS6  H6    H  HCR6  0   0.266   1.3257   4.3706   1.0964
 AS6  H3    H  HNH1  0   0.407   0.1788  -0.5468  -0.0884
 AS6  H9    H  HCR6  0   0.289  -1.7075  -1.5236  -0.5048
 AS6  H13   H  HCR6  0   0.303  -1.7102   2.5295   0.8414
 AS6  H11   H  HCR6  0   0.287  -5.4355   0.5541   0.0623
 AS6  H141  H  HCH3  0   0.294  -3.6061   2.7285   3.2240
 AS6  H142  H  HCH3  0   0.310  -5.1292   3.6589   3.2305
 AS6  H143  H  HCH3  0   0.294  -5.1671   1.8860   3.0244
 AS6  H151  H  HCH2  0   0.260  -2.7662  -2.6927  -1.7527
 AS6  H152  H  HCH2  0   0.229  -3.2305  -3.4827  -0.2416
 AS6  H181  H  HCH2  0   0.231  -5.5016  -2.5164   0.8553
 AS6  H182  H  HCH2  0   0.263  -6.2575  -1.1992  -0.0375
 AS6  H161  H  HCH2  0   0.208  -4.7085  -3.4281  -2.9168
 AS6  H162  H  HCH2  0   0.246  -3.9435  -4.8222  -2.1374
 AS6  H171  H  HCH2  0   0.209  -6.7098  -2.5660  -1.9517
 AS6  H172  H  HCH2  0   0.246  -7.3371  -3.3592  -0.4969
 AS6  H20   H  HCR6  0   0.247   4.5395  -1.0461   2.1042
 AS6  H221  H  HCH2  0   0.211   4.6607  -4.7260   1.3705
 AS6  H222  H  HCH2  0   0.218   5.9432  -3.7584   2.0831
 AS6  H23   H  HCR6  0   0.249   4.7654  -4.0794  -0.9040
 AS6  H4    H  HOH1  0   0.459   4.3518  -4.0015   3.6379
 AS6  H24   H  HCR6  0   0.248   4.4874  -2.3659  -2.6293
 AS6  H261  H  HCH3  0   0.249   5.1600   0.6753  -2.7111
 AS6  H262  H  HCH3  0   0.252   3.7142  -0.1745  -3.2253
 AS6  H263  H  HCH3  0   0.246   3.5997   1.1383  -2.0624

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
 AS6  C1   C2    single    1.521  0.020  1.521
 AS6  C2   C3    single    1.525  0.020  1.525
 AS6  C2   N1    single    1.471  0.020  1.471
 AS6  N1   C4    single    1.355  0.020  1.355
 AS6  N1   C19   single    1.427  0.020  1.427
 AS6  C4   C5    aromatic  1.415  0.020  1.415
 AS6  C4   N5    aromatic  1.330  0.020  1.330
 AS6  C5   C6    aromatic  1.371  0.020  1.371
 AS6  C6   N2    aromatic  1.334  0.020  1.334
 AS6  N2   C7    aromatic  1.325  0.020  1.325
 AS6  C7   N3    single    1.370  0.020  1.370
 AS6  C7   N5    aromatic  1.328  0.020  1.328
 AS6  N3   C8    single    1.383  0.020  1.383
 AS6  C8   C9    aromatic  1.400  0.020  1.400
 AS6  C8   C13   aromatic  1.394  0.020  1.394
 AS6  C9   C10   aromatic  1.396  0.020  1.396
 AS6  C10  C11   aromatic  1.407  0.020  1.407
 AS6  C10  N4    single    1.384  0.020  1.384
 AS6  C11  C12   aromatic  1.378  0.020  1.378
 AS6  C12  C13   aromatic  1.386  0.020  1.386
 AS6  C12  S1    single    1.779  0.020  1.779
 AS6  S1   O1    double    1.462  0.020  1.462
 AS6  S1   O2    double    1.462  0.020  1.462
 AS6  S1   C14   single    1.779  0.020  1.779
 AS6  N4   C15   single    1.452  0.020  1.452
 AS6  N4   C18   single    1.458  0.020  1.458
 AS6  C15  C16   single    1.518  0.020  1.518
 AS6  C16  O3    single    1.408  0.020  1.408
 AS6  O3   C17   single    1.408  0.020  1.408
 AS6  C17  C18   single    1.516  0.020  1.516
 AS6  C19  C20   aromatic  1.389  0.020  1.389
 AS6  C19  C25   aromatic  1.398  0.020  1.398
 AS6  C20  C21   aromatic  1.389  0.020  1.389
 AS6  C21  C22   single    1.503  0.020  1.503
 AS6  C21  C23   aromatic  1.389  0.020  1.389
 AS6  C22  O4    single    1.409  0.020  1.409
 AS6  C23  C24   aromatic  1.386  0.020  1.386
 AS6  C24  C25   aromatic  1.393  0.020  1.393
 AS6  C25  C26   single    1.500  0.020  1.500
 AS6  C1   H11C  single    0.970  0.020  1.090
 AS6  C1   H12C  single    0.970  0.020  1.090
 AS6  C1   H13C  single    0.970  0.020  1.090
 AS6  C2   H2    single    0.970  0.020  1.090
 AS6  C3   H31C  single    0.970  0.020  1.090
 AS6  C3   H32C  single    0.970  0.020  1.090
 AS6  C3   H33C  single    0.970  0.020  1.090
 AS6  C5   H5    single    0.930  0.020  1.080
 AS6  C6   H6    single    0.930  0.020  1.080
 AS6  N3   H3    single    0.860  0.020  1.020
 AS6  C9   H9    single    0.930  0.020  1.080
 AS6  C13  H13   single    0.930  0.020  1.080
 AS6  C11  H11   single    0.930  0.020  1.080
 AS6  C14  H141  single    0.970  0.020  1.090
 AS6  C14  H142  single    0.970  0.020  1.090
 AS6  C14  H143  single    0.970  0.020  1.090
 AS6  C15  H151  single    0.970  0.020  1.090
 AS6  C15  H152  single    0.970  0.020  1.090
 AS6  C18  H181  single    0.970  0.020  1.090
 AS6  C18  H182  single    0.970  0.020  1.090
 AS6  C16  H161  single    0.970  0.020  1.090
 AS6  C16  H162  single    0.970  0.020  1.090
 AS6  C17  H171  single    0.970  0.020  1.090
 AS6  C17  H172  single    0.970  0.020  1.090
 AS6  C20  H20   single    0.930  0.020  1.080
 AS6  C22  H221  single    0.970  0.020  1.090
 AS6  C22  H222  single    0.970  0.020  1.090
 AS6  C23  H23   single    0.930  0.020  1.080
 AS6  O4   H4    single    0.850  0.020  0.980
 AS6  C24  H24   single    0.930  0.020  1.080
 AS6  C26  H261  single    0.970  0.020  1.090
 AS6  C26  H262  single    0.970  0.020  1.090
 AS6  C26  H263  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
 AS6  H13C  C1   H12C  108.46  3.000
 AS6  H13C  C1   H11C  107.56  3.000
 AS6  H12C  C1   H11C  107.69  3.000
 AS6  H13C  C1   C2    112.53  3.000
 AS6  H12C  C1   C2    112.04  3.000
 AS6  H11C  C1   C2    108.35  3.000
 AS6  H2    C2   N1    106.33  3.000
 AS6  H2    C2   C3    108.39  3.000
 AS6  N1    C2   C3    112.29  3.000
 AS6  H2    C2   C1    106.03  3.000
 AS6  N1    C2   C1    112.65  3.000
 AS6  C3    C2   C1    110.76  3.000
 AS6  H33C  C3   H32C  107.83  3.000
 AS6  H33C  C3   H31C  107.43  3.000
 AS6  H32C  C3   H31C  108.13  3.000
 AS6  H33C  C3   C2    109.94  3.000
 AS6  H32C  C3   C2    112.02  3.000
 AS6  H31C  C3   C2    111.32  3.000
 AS6  C19   N1   C4    118.60  3.000
 AS6  C19   N1   C2    120.17  3.000
 AS6  C4    N1   C2    121.09  3.000
 AS6  N5    C4   C5    119.71  3.000
 AS6  N5    C4   N1    116.95  3.000
 AS6  C5    C4   N1    123.34  3.000
 AS6  H5    C5   C6    119.97  3.000
 AS6  H5    C5   C4    123.82  3.000
 AS6  C6    C5   C4    116.20  3.000
 AS6  H6    C6   N2    116.01  3.000
 AS6  H6    C6   C5    119.61  3.000
 AS6  N2    C6   C5    124.38  3.000
 AS6  C7    N2   C6    114.64  3.000
 AS6  N5    C7   N3    113.39  3.000
 AS6  N5    C7   N2    126.78  3.000
 AS6  N3    C7   N2    119.83  3.000
 AS6  H3    N3   C8    115.71  3.000
 AS6  H3    N3   C7    112.80  3.000
 AS6  C8    N3   C7    131.48  3.000
 AS6  C13   C8   C9    119.54  3.000
 AS6  C13   C8   N3    124.44  3.000
 AS6  C9    C8   N3    116.01  3.000
 AS6  H9    C9   C10   120.08  3.000
 AS6  H9    C9   C8    117.30  3.000
 AS6  C10   C9   C8    122.61  3.000
 AS6  N4    C10  C11   120.60  3.000
 AS6  N4    C10  C9    121.82  3.000
 AS6  C11   C10  C9    117.56  3.000
 AS6  H11   C11  C12   119.80  3.000
 AS6  H11   C11  C10   121.48  3.000
 AS6  C12   C11  C10   118.70  3.000
 AS6  S1    C12  C13   117.40  3.000
 AS6  S1    C12  C11   118.08  3.000
 AS6  C13   C12  C11   124.49  3.000
 AS6  H13   C13  C12   121.97  3.000
 AS6  H13   C13  C8    120.96  3.000
 AS6  C12   C13  C8    117.06  3.000
 AS6  C14   S1   O2    108.29  3.000
 AS6  C14   S1   O1    108.23  3.000
 AS6  O2    S1   O1    118.34  3.000
 AS6  C14   S1   C12   103.22  3.000
 AS6  O2    S1   C12   108.91  3.000
 AS6  O1    S1   C12   108.80  3.000
 AS6  H143  C14  H142  110.17  3.000
 AS6  H143  C14  H141  110.32  3.000
 AS6  H142  C14  H141  110.14  3.000
 AS6  H143  C14  S1    109.40  3.000
 AS6  H142  C14  S1    107.43  3.000
 AS6  H141  C14  S1    109.32  3.000
 AS6  C18   N4   C15   112.21  3.000
 AS6  C18   N4   C10   118.54  3.000
 AS6  C15   N4   C10   118.86  3.000
 AS6  H152  C15  H151  107.59  3.000
 AS6  H152  C15  C16   110.17  3.000
 AS6  H151  C15  C16   106.93  3.000
 AS6  H152  C15  N4    111.41  3.000
 AS6  H151  C15  N4    110.20  3.000
 AS6  C16   C15  N4    110.41  3.000
 AS6  H162  C16  H161  107.95  3.000
 AS6  H162  C16  O3    107.80  3.000
 AS6  H161  C16  O3    110.36  3.000
 AS6  H162  C16  C15   109.31  3.000
 AS6  H161  C16  C15   109.11  3.000
 AS6  O3    C16  C15   112.21  3.000
 AS6  C17   O3   C16   109.86  3.000
 AS6  H172  C17  H171  108.04  3.000
 AS6  H172  C17  C18   109.34  3.000
 AS6  H171  C17  C18   109.31  3.000
 AS6  H172  C17  O3    107.82  3.000
 AS6  H171  C17  O3    110.47  3.000
 AS6  C18   C17  O3    111.77  3.000
 AS6  H182  C18  H181  107.39  3.000
 AS6  H182  C18  C17   107.29  3.000
 AS6  H181  C18  C17   110.04  3.000
 AS6  H182  C18  N4    110.84  3.000
 AS6  H181  C18  N4    110.55  3.000
 AS6  C17   C18  N4    110.64  3.000
 AS6  C7    N5   C4    118.26  3.000
 AS6  C25   C19  C20   120.65  3.000
 AS6  C25   C19  N1    120.98  3.000
 AS6  C20   C19  N1    118.37  3.000
 AS6  H20   C20  C21   120.10  3.000
 AS6  H20   C20  C19   118.47  3.000
 AS6  C21   C20  C19   121.43  3.000
 AS6  C23   C21  C22   120.77  3.000
 AS6  C23   C21  C20   118.09  3.000
 AS6  C22   C21  C20   121.13  3.000
 AS6  H222  C22  H221  106.37  3.000
 AS6  H222  C22  O4    111.00  3.000
 AS6  H221  C22  O4    111.77  3.000
 AS6  H222  C22  C21   108.81  3.000
 AS6  H221  C22  C21   109.04  3.000
 AS6  O4    C22  C21   109.75  3.000
 AS6  H4    O4   C22   108.03  3.000
 AS6  H23   C23  C24   119.47  3.000
 AS6  H23   C23  C21   119.98  3.000
 AS6  C24   C23  C21   120.54  3.000
 AS6  H24   C24  C25   119.01  3.000
 AS6  H24   C24  C23   119.17  3.000
 AS6  C25   C24  C23   121.82  3.000
 AS6  C26   C25  C24   119.39  3.000
 AS6  C26   C25  C19   123.17  3.000
 AS6  C24   C25  C19   117.44  3.000
 AS6  H263  C26  H262  107.66  3.000
 AS6  H263  C26  H261  107.07  3.000
 AS6  H262  C26  H261  107.15  3.000
 AS6  H263  C26  C25   112.81  3.000
 AS6  H262  C26  C25   110.51  3.000
 AS6  H261  C26  C25   111.38  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
 AS6  CONST_01  N2    C6   C5   C4      0.00   0.0  0
 AS6  CONST_02  N2    C7   N5   C4      0.00   0.0  0
 AS6  CONST_03  C7    N5   C4   C5      0.00   0.0  0
 AS6  CONST_04  C7    N2   C6   C5      0.00   0.0  0
 AS6  CONST_05  N5    C4   C5   C6      0.00   0.0  0
 AS6  CONST_06  N5    C7   N2   C6      0.00   0.0  0
 AS6  CONST_07  C11   C10  C9   C8      0.00   0.0  0
 AS6  CONST_08  C11   C12  C13  C8      0.00   0.0  0
 AS6  CONST_09  C12   C13  C8   C9      0.00   0.0  0
 AS6  CONST_10  C12   C11  C10  C9      0.00   0.0  0
 AS6  CONST_11  C13   C8   C9   C10     0.00   0.0  0
 AS6  CONST_12  C13   C12  C11  C10     0.00   0.0  0
 AS6  CONST_13  C23   C21  C20  C19     0.00   0.0  0
 AS6  CONST_14  C23   C24  C25  C19     0.00   0.0  0
 AS6  CONST_15  C24   C25  C19  C20     0.00   0.0  0
 AS6  CONST_16  C24   C23  C21  C20     0.00   0.0  0
 AS6  CONST_17  C25   C19  C20  C21     0.00   0.0  0
 AS6  CONST_18  C25   C24  C23  C21     0.00   0.0  0
 AS6  CONST_19  N4    C10  C9   C8    180.00   0.0  0
 AS6  CONST_20  N4    C10  C11  C12   180.00   0.0  0
 AS6  CONST_21  C6    C5   C4   N1    180.00   0.0  0
 AS6  CONST_22  C7    N5   C4   N1    180.00   0.0  0
 AS6  CONST_23  C21   C20  C19  N1    180.00   0.0  0
 AS6  CONST_24  C24   C25  C19  N1    180.00   0.0  0
 AS6  CONST_25  N3    C7   N5   C4    180.00   0.0  0
 AS6  CONST_26  N3    C7   N2   C6    180.00   0.0  0
 AS6  CONST_27  C10   C9   C8   N3    180.00   0.0  0
 AS6  CONST_28  C12   C13  C8   N3    180.00   0.0  0
 AS6  CONST_29  S1    C12  C13  C8    180.00   0.0  0
 AS6  CONST_30  S1    C12  C11  C10   180.00   0.0  0
 AS6  CONST_31  C22   C21  C20  C19   180.00   0.0  0
 AS6  CONST_32  C26   C25  C19  C20   180.00   0.0  0
 AS6  CONST_33  C24   C23  C21  C22   180.00   0.0  0
 AS6  CONST_34  C26   C25  C24  C23   180.00   0.0  0
 AS6  CONST_35  H6    C6   C5   C4    180.00   0.0  0
 AS6  CONST_36  H5    C5   C6   N2    180.00   0.0  0
 AS6  CONST_37  H13   C13  C8   C9    180.00   0.0  0
 AS6  CONST_38  H11   C11  C10  C9    180.00   0.0  0
 AS6  CONST_39  H9    C9   C10  C11   180.00   0.0  0
 AS6  CONST_40  H24   C24  C25  C19   180.00   0.0  0
 AS6  CONST_41  H23   C23  C21  C20   180.00   0.0  0
 AS6  CONST_42  H20   C20  C21  C23   180.00   0.0  0
 AS6  Var_01    C15   N4   C10  C9      3.06  30.0  2
 AS6  Var_02    C16   C15  N4   C10  -164.50  30.0  1
 AS6  Var_03    C17   C18  N4   C10   164.02  30.0  1
 AS6  Var_04    O3    C16  C15  N4    -55.36  30.0  1
 AS6  Var_05    O3    C17  C18  N4     55.61  30.0  1
 AS6  Var_06    C18   C17  O3   C16   -59.54  30.0  1
 AS6  Var_07    C20   C19  N1   C4    -99.18  30.0  2
 AS6  Var_08    C19   N1   C4   C5   -173.78  30.0  2
 AS6  Var_09    C8    N3   C7   N2     -1.65  30.0  2
 AS6  Var_10    C9    C8   N3   C7    176.10  30.0  2
 AS6  Var_11    O1    S1   C12  C11  -152.13  30.0  2
 AS6  Var_12    O4    C22  C21  C20    39.79  30.0  2
 AS6  Var_13    H261  C26  C25  C19    89.78  30.0  2
 AS6  Var_14    C4    N1   C2   C1    147.23  30.0  3
 AS6  Var_15    H141  C14  S1   C12    59.37  30.0  3
 AS6  Var_16    H31C  C3   C2   C1     53.66  30.0  3
 AS6  Var_17    H11C  C1   C2   C3     56.54  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
 AS6  plan-1  N1   0.020
 AS6  plan-1  C4   0.020
 AS6  plan-1  C5   0.020
 AS6  plan-1  C6   0.020
 AS6  plan-1  N2   0.020
 AS6  plan-1  C7   0.020
 AS6  plan-1  N3   0.020
 AS6  plan-1  N5   0.020
 AS6  plan-1  H5   0.020
 AS6  plan-1  H6   0.020
 AS6  plan-2  N3   0.020
 AS6  plan-2  C8   0.020
 AS6  plan-2  C9   0.020
 AS6  plan-2  C10  0.020
 AS6  plan-2  C11  0.020
 AS6  plan-2  C12  0.020
 AS6  plan-2  C13  0.020
 AS6  plan-2  S1   0.020
 AS6  plan-2  N4   0.020
 AS6  plan-2  H9   0.020
 AS6  plan-2  H13  0.020
 AS6  plan-2  H11  0.020
 AS6  plan-3  N1   0.020
 AS6  plan-3  C19  0.020
 AS6  plan-3  C20  0.020
 AS6  plan-3  C21  0.020
 AS6  plan-3  C22  0.020
 AS6  plan-3  C23  0.020
 AS6  plan-3  C24  0.020
 AS6  plan-3  C25  0.020
 AS6  plan-3  C26  0.020
 AS6  plan-3  H20  0.020
 AS6  plan-3  H23  0.020
 AS6  plan-3  H24  0.020

