# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 05:33:32 2021
#   Inital geometry file: a 159 line input string
#   Ligand name: 6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCn1c2ccc(OC3CCC3)cc2c4cc(ccc14)C(=O)NCc5ccc(cc5)[S](=O)(=O)CC
#
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
 EKL  EKL  6-cyclobutyloxy-9-ethyl-~{N}-[(4-ethylsulfonylphenyl)methyl]carbazole-3-carboxamide  ligand  65  35  .  2022-07-24  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EKL
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
 EKL  C10   C  CH2   0  -0.337   -0.8519  26.2813  11.0337
 EKL  C13   C  CR16  0  -0.215    2.1543  24.1992  12.0114
 EKL  C17   C  CH3   0  -0.674    1.8451  22.2387  15.7361
 EKL  C20   C  CR16  0  -0.217    1.3952  25.3883  13.9733
 EKL  C21   C  CR16  0  -0.277    0.3667  25.9453  13.2291
 EKL  C24   C  CR16  0  -0.308   -5.1895  28.0276  14.2725
 EKL  C26   C  CR16  0  -0.494   -8.3096  24.2621  13.4916
 EKL  C01   C  CH3   0  -0.662   -7.5784  28.4187  17.1381
 EKL  C02   C  CH2   0  -0.337   -7.8895  28.6400  15.6661
 EKL  C04   C  CR56  0   0.362   -6.3427  27.2446  14.2802
 EKL  C05   C  CR56  0   0.085   -6.3708  25.9841  13.6424
 EKL  C06   C  CR16  0  -0.401   -5.2465  25.5141  12.9825
 EKL  C07   C  CR6   0  -0.050   -4.1010  26.3007  12.9398
 EKL  C08   C  C     0   0.542   -2.9173  25.7683  12.2118
 EKL  C11   C  CR6   0   0.115    0.2182  25.6388  11.8808
 EKL  C12   C  CR16  0  -0.290    1.1179  24.7582  11.2848
 EKL  C14   C  CR6   0  -0.215    2.2826  24.5174  13.3575
 EKL  C16   C  CH2   0  -0.595    3.0066  22.1823  14.7646
 EKL  C23   C  CR16  0  -0.307   -4.0868  27.5443  13.5961
 EKL  C25   C  CR56  0   0.094   -7.6887  25.4469  13.8634
 EKL  C27   C  CR6   0   0.392   -9.6255  24.0408  13.8806
 EKL  C29   C  C     0   0.027  -11.4861  22.5466  13.8727
 EKL  C30   C  C     0  -0.481  -12.6658  23.2062  13.1381
 EKL  C31   C  C     0  -0.459  -13.3569  21.8283  13.1675
 EKL  C32   C  C     0  -0.473  -11.9717  21.1845  13.3786
 EKL  C33   C  CR16  0  -0.384  -10.3098  25.0066  14.6344
 EKL  C34   C  CR16  0  -0.307   -9.6957  26.1927  15.0105
 EKL  C35   C  CR56  0   0.336   -8.3832  26.4095  14.6193
 EKL  N03   N  NR5   0  -0.623   -7.5596  27.4958  14.8452
 EKL  N09   N  NH1   0  -0.664   -2.0272  26.6768  11.7631
 EKL  O18   O  OS    0  -0.670    3.8025  24.6002  15.4992
 EKL  O19   O  OS    0  -0.672    4.7464  23.6086  13.3885
 EKL  O22   O  O     0  -0.483   -2.7621  24.5697  12.0185
 EKL  O28   O  O2    0  -0.490  -10.1677  22.8614  13.4948
 EKL  S15   S  S     0   1.219    3.6092  23.8017  14.2885
 EKL  H101  H  HCH2  0   0.262   -1.1165  25.6097  10.2135
 EKL  H102  H  HCH2  0   0.288   -0.4403  27.1820  10.5761
 EKL  H131  H  HCR6  0   0.284    2.8480  23.5243  11.5277
 EKL  H173  H  HCH3  0   0.266    1.5447  21.2220  15.9848
 EKL  H171  H  HCH3  0   0.249    2.1221  22.7407  16.6608
 EKL  H172  H  HCH3  0   0.247    0.9775  22.7407  15.3099
 EKL  H201  H  HCR6  0   0.283    1.5004  25.6413  15.0195
 EKL  H211  H  HCR6  0   0.259   -0.3223  26.6261  13.7120
 EKL  H241  H  HCR6  0   0.272   -5.1410  28.9792  14.7844
 EKL  H261  H  HCR6  0   0.253   -7.7844  23.5141  12.9096
 EKL  H013  H  HCH3  0   0.240   -7.8401  29.3068  17.7129
 EKL  H011  H  HCH3  0   0.234   -8.1469  27.5791  17.5385
 EKL  H012  H  HCH3  0   0.234   -6.5179  28.2172  17.2902
 EKL  H022  H  HCH2  0   0.266   -7.3440  29.5025  15.2828
 EKL  H021  H  HCH2  0   0.265   -8.9475  28.8636  15.5268
 EKL  H061  H  HCR6  0   0.250   -5.2598  24.5487  12.4925
 EKL  H121  H  HCR6  0   0.266    1.0107  24.5069  10.2366
 EKL  H162  H  HCH2  0   0.298    2.7497  21.6635  13.8399
 EKL  H161  H  HCH2  0   0.312    3.8758  21.6841  15.2006
 EKL  H231  H  HCR6  0   0.256   -3.1855  28.1443  13.6104
 EKL  H291  H  H     0   0.230  -11.6076  22.6304  14.9595
 EKL  H302  H  H     0   0.239  -12.3827  23.4851  12.1214
 EKL  H301  H  H     0   0.241  -13.1661  24.0484  13.6154
 EKL  H311  H  H     0   0.241  -13.9162  21.5297  12.2825
 EKL  H312  H  H     0   0.236  -13.9980  21.7150  14.0417
 EKL  H322  H  H     0   0.242  -11.8839  20.3359  14.0566
 EKL  H321  H  H     0   0.238  -11.5098  20.9317  12.4227
 EKL  H331  H  HCR6  0   0.279  -11.3345  24.8484  14.9406
 EKL  H341  H  HCR6  0   0.271  -10.2461  26.9177  15.5958
 EKL  H091  H  HNH1  0   0.412   -2.2396  27.6582  11.8137

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
 EKL  C10  N09   single    1.439  0.020  1.439
 EKL  C10  C11   single    1.508  0.020  1.508
 EKL  C12  C11   aromatic  1.393  0.020  1.393
 EKL  C12  C13   aromatic  1.384  0.020  1.384
 EKL  O22  C08   double    1.224  0.020  1.224
 EKL  N09  C08   single    1.349  0.020  1.349
 EKL  C11  C21   aromatic  1.391  0.020  1.391
 EKL  C08  C07   single    1.488  0.020  1.488
 EKL  C13  C14   aromatic  1.389  0.020  1.389
 EKL  C07  C06   aromatic  1.390  0.020  1.390
 EKL  C07  C23   aromatic  1.406  0.020  1.406
 EKL  C06  C05   aromatic  1.386  0.020  1.386
 EKL  C32  C31   single    1.542  0.020  1.542
 EKL  C32  C29   single    1.528  0.020  1.528
 EKL  C21  C20   aromatic  1.386  0.020  1.386
 EKL  O28  C27   single    1.354  0.020  1.354
 EKL  O28  C29   single    1.407  0.020  1.407
 EKL  C26  C27   aromatic  1.390  0.020  1.390
 EKL  C26  C25   aromatic  1.388  0.020  1.388
 EKL  C23  C24   aromatic  1.381  0.020  1.381
 EKL  C05  C25   aromatic  1.440  0.020  1.440
 EKL  C05  C04   aromatic  1.413  0.020  1.413
 EKL  C14  C20   aromatic  1.388  0.020  1.388
 EKL  C14  S15   single    1.772  0.020  1.772
 EKL  C31  C30   single    1.542  0.020  1.542
 EKL  C27  C33   aromatic  1.403  0.020  1.403
 EKL  C25  C35   aromatic  1.407  0.020  1.407
 EKL  C29  C30   single    1.538  0.020  1.538
 EKL  O19  S15   double    1.463  0.020  1.463
 EKL  C24  C04   aromatic  1.394  0.020  1.394
 EKL  C04  N03   aromatic  1.365  0.020  1.365
 EKL  C33  C34   aromatic  1.388  0.020  1.388
 EKL  C35  N03   aromatic  1.382  0.020  1.382
 EKL  C35  C34   aromatic  1.387  0.020  1.387
 EKL  S15  C16   single    1.792  0.020  1.792
 EKL  S15  O18   double    1.463  0.020  1.463
 EKL  N03  C02   single    1.446  0.020  1.446
 EKL  C16  C17   single    1.515  0.020  1.515
 EKL  C02  C01   single    1.521  0.020  1.521
 EKL  C10  H101  single    0.970  0.020  1.090
 EKL  C10  H102  single    0.970  0.020  1.090
 EKL  C13  H131  single    0.930  0.020  1.080
 EKL  C17  H173  single    0.970  0.020  1.090
 EKL  C17  H171  single    0.970  0.020  1.090
 EKL  C17  H172  single    0.970  0.020  1.090
 EKL  C20  H201  single    0.930  0.020  1.080
 EKL  C21  H211  single    0.930  0.020  1.080
 EKL  C24  H241  single    0.930  0.020  1.080
 EKL  C26  H261  single    0.930  0.020  1.080
 EKL  C01  H013  single    0.970  0.020  1.090
 EKL  C01  H011  single    0.970  0.020  1.090
 EKL  C01  H012  single    0.970  0.020  1.090
 EKL  C02  H022  single    0.970  0.020  1.090
 EKL  C02  H021  single    0.970  0.020  1.090
 EKL  C06  H061  single    0.930  0.020  1.080
 EKL  C12  H121  single    0.930  0.020  1.080
 EKL  C16  H162  single    0.970  0.020  1.090
 EKL  C16  H161  single    0.970  0.020  1.090
 EKL  C23  H231  single    0.930  0.020  1.080
 EKL  C29  H291  single    0.970  0.020  1.090
 EKL  C30  H302  single    0.970  0.020  1.090
 EKL  C30  H301  single    0.970  0.020  1.090
 EKL  C31  H311  single    0.970  0.020  1.090
 EKL  C31  H312  single    0.970  0.020  1.090
 EKL  C32  H322  single    0.970  0.020  1.090
 EKL  C32  H321  single    0.970  0.020  1.090
 EKL  C33  H331  single    0.930  0.020  1.080
 EKL  C34  H341  single    0.930  0.020  1.080
 EKL  N09  H091  single    0.860  0.020  1.020

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
 EKL  H102  C10  H101  106.49  3.000
 EKL  H102  C10  N09   107.09  3.000
 EKL  H101  C10  N09   110.59  3.000
 EKL  H102  C10  C11   108.63  3.000
 EKL  H101  C10  C11   109.37  3.000
 EKL  N09   C10  C11   114.32  3.000
 EKL  H131  C13  C14   121.12  3.000
 EKL  H131  C13  C12   119.83  3.000
 EKL  C14   C13  C12   119.05  3.000
 EKL  H172  C17  H171  108.82  3.000
 EKL  H172  C17  H173  107.46  3.000
 EKL  H171  C17  H173  107.87  3.000
 EKL  H172  C17  C16   112.14  3.000
 EKL  H171  C17  C16   111.53  3.000
 EKL  H173  C17  C16   108.85  3.000
 EKL  H201  C20  C14   120.92  3.000
 EKL  H201  C20  C21   119.83  3.000
 EKL  C14   C20  C21   119.24  3.000
 EKL  H211  C21  C11   120.22  3.000
 EKL  H211  C21  C20   119.05  3.000
 EKL  C11   C21  C20   120.73  3.000
 EKL  H241  C24  C23   120.26  3.000
 EKL  H241  C24  C04   121.91  3.000
 EKL  C23   C24  C04   117.83  3.000
 EKL  H261  C26  C27   119.95  3.000
 EKL  H261  C26  C25   121.08  3.000
 EKL  C27   C26  C25   118.97  3.000
 EKL  H012  C01  H011  108.28  3.000
 EKL  H012  C01  H013  108.10  3.000
 EKL  H011  C01  H013  107.98  3.000
 EKL  H012  C01  C02   111.16  3.000
 EKL  H011  C01  C02   111.16  3.000
 EKL  H013  C01  C02   110.05  3.000
 EKL  H021  C02  H022  106.16  3.000
 EKL  H021  C02  N03   108.13  3.000
 EKL  H022  C02  N03   108.19  3.000
 EKL  H021  C02  C01   110.61  3.000
 EKL  H022  C02  C01   110.67  3.000
 EKL  N03   C02  C01   112.81  3.000
 EKL  N03   C04  C05   109.47  3.000
 EKL  N03   C04  C24   129.53  3.000
 EKL  C05   C04  C24   121.00  3.000
 EKL  C25   C05  C06   133.55  3.000
 EKL  C25   C05  C04   106.36  3.000
 EKL  C06   C05  C04   120.09  3.000
 EKL  H061  C06  C07   120.05  3.000
 EKL  H061  C06  C05   120.52  3.000
 EKL  C07   C06  C05   119.42  3.000
 EKL  C23   C07  C08   122.45  3.000
 EKL  C23   C07  C06   119.63  3.000
 EKL  C08   C07  C06   117.90  3.000
 EKL  O22   C08  N09   121.56  3.000
 EKL  N09   C08  C07   116.53  3.000
 EKL  O22   C08  C07   121.90  3.000
 EKL  C12   C11  C21   119.03  3.000
 EKL  C21   C11  C10   121.76  3.000
 EKL  C12   C11  C10   119.15  3.000
 EKL  H121  C12  C11   119.79  3.000
 EKL  H121  C12  C13   119.25  3.000
 EKL  C11   C12  C13   120.96  3.000
 EKL  S15   C14  C20   119.95  3.000
 EKL  S15   C14  C13   119.07  3.000
 EKL  C20   C14  C13   120.98  3.000
 EKL  H161  C16  H162  107.98  3.000
 EKL  H161  C16  S15   104.50  3.000
 EKL  H162  C16  S15   106.48  3.000
 EKL  H161  C16  C17   111.77  3.000
 EKL  H162  C16  C17   112.38  3.000
 EKL  S15   C16  C17   113.23  3.000
 EKL  H231  C23  C07   120.30  3.000
 EKL  H231  C23  C24   117.67  3.000
 EKL  C07   C23  C24   122.00  3.000
 EKL  C35   C25  C05   106.19  3.000
 EKL  C35   C25  C26   120.46  3.000
 EKL  C05   C25  C26   133.35  3.000
 EKL  O28   C27  C33   123.86  3.000
 EKL  C33   C27  C26   120.15  3.000
 EKL  O28   C27  C26   115.98  3.000
 EKL  H291  C29  O28   110.66  3.000
 EKL  H291  C29  C32   110.69  3.000
 EKL  O28   C29  C32   114.22  3.000
 EKL  H291  C29  C30   110.83  3.000
 EKL  O28   C29  C30   119.63  3.000
 EKL  C32   C29  C30    89.09  3.000
 EKL  H301  C30  H302  109.24  3.000
 EKL  H301  C30  C31   118.46  3.000
 EKL  H302  C30  C31   111.25  3.000
 EKL  H301  C30  C29   118.32  3.000
 EKL  H302  C30  C29   110.82  3.000
 EKL  C31   C30  C29    87.22  3.000
 EKL  H312  C31  H311  108.74  3.000
 EKL  H312  C31  C32   112.04  3.000
 EKL  H311  C31  C32   117.27  3.000
 EKL  H312  C31  C30   111.83  3.000
 EKL  H311  C31  C30   117.38  3.000
 EKL  C32   C31  C30    88.45  3.000
 EKL  H321  C32  H322  109.29  3.000
 EKL  H321  C32  C31   110.92  3.000
 EKL  H322  C32  C31   118.86  3.000
 EKL  H321  C32  C29   110.80  3.000
 EKL  H322  C32  C29   117.86  3.000
 EKL  C31   C32  C29    87.57  3.000
 EKL  H331  C33  C34   117.89  3.000
 EKL  H331  C33  C27   120.90  3.000
 EKL  C34   C33  C27   121.21  3.000
 EKL  H341  C34  C35   121.95  3.000
 EKL  H341  C34  C33   119.61  3.000
 EKL  C35   C34  C33   118.43  3.000
 EKL  N03   C35  C34   129.87  3.000
 EKL  C34   C35  C25   120.78  3.000
 EKL  N03   C35  C25   109.35  3.000
 EKL  C35   N03  C04   108.61  3.000
 EKL  C35   N03  C02   125.36  3.000
 EKL  C04   N03  C02   125.73  3.000
 EKL  H091  N09  C08   120.09  3.000
 EKL  H091  N09  C10   117.80  3.000
 EKL  C08   N09  C10   121.51  3.000
 EKL  C29   O28  C27   119.57  3.000
 EKL  O19   S15  O18   118.58  3.000
 EKL  O18   S15  C16   108.53  3.000
 EKL  O19   S15  C16   107.79  3.000
 EKL  O18   S15  C14   108.26  3.000
 EKL  C16   S15  C14   104.64  3.000
 EKL  O19   S15  C14   108.18  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
 EKL  CONST_01  C21   C11  C12  C13     0.00   0.0  0
 EKL  CONST_02  C21   C20  C14  C13     0.00   0.0  0
 EKL  CONST_03  C12   C11  C21  C20     0.00   0.0  0
 EKL  CONST_04  C12   C13  C14  C20     0.00   0.0  0
 EKL  CONST_05  C06   C07  C23  C24     0.00   0.0  0
 EKL  CONST_06  C06   C05  C04  C24     0.00   0.0  0
 EKL  CONST_07  C25   C05  C04  C24   180.00   0.0  0
 EKL  CONST_08  C35   N03  C04  C24   180.00   0.0  0
 EKL  CONST_09  C34   C33  C27  C26     0.00   0.0  0
 EKL  CONST_10  C06   C05  C25  C26     0.00   0.0  0
 EKL  CONST_11  C04   C05  C25  C26   180.00   0.0  0
 EKL  CONST_12  N03   C35  C25  C26   180.00   0.0  0
 EKL  CONST_13  C34   C35  C25  C26     0.00   0.0  0
 EKL  CONST_14  C07   C06  C05  C04     0.00   0.0  0
 EKL  CONST_15  C35   C25  C05  C04     0.00   0.0  0
 EKL  CONST_16  C07   C23  C24  C04     0.00   0.0  0
 EKL  CONST_17  C25   C35  N03  C04     0.00   0.0  0
 EKL  CONST_18  C34   C35  N03  C04   180.00   0.0  0
 EKL  CONST_19  C23   C07  C06  C05     0.00   0.0  0
 EKL  CONST_20  C27   C26  C25  C05   180.00   0.0  0
 EKL  CONST_21  N03   C35  C25  C05     0.00   0.0  0
 EKL  CONST_22  C34   C35  C25  C05   180.00   0.0  0
 EKL  CONST_23  C23   C24  C04  C05     0.00   0.0  0
 EKL  CONST_24  C35   N03  C04  C05     0.00   0.0  0
 EKL  CONST_25  C35   C25  C05  C06   180.00   0.0  0
 EKL  CONST_26  N03   C04  C05  C06   180.00   0.0  0
 EKL  CONST_27  C25   C05  C06  C07   180.00   0.0  0
 EKL  CONST_28  C14   C13  C12  C11     0.00   0.0  0
 EKL  CONST_29  C14   C20  C21  C11     0.00   0.0  0
 EKL  CONST_30  N03   C04  C24  C23   180.00   0.0  0
 EKL  CONST_31  C33   C27  C26  C25     0.00   0.0  0
 EKL  CONST_32  N03   C04  C05  C25     0.00   0.0  0
 EKL  CONST_33  C33   C34  C35  C25     0.00   0.0  0
 EKL  CONST_34  C35   C25  C26  C27     0.00   0.0  0
 EKL  CONST_35  C35   C34  C33  C27     0.00   0.0  0
 EKL  CONST_36  N03   C35  C34  C33   180.00   0.0  0
 EKL  CONST_37  C13   C12  C11  C10   180.00   0.0  0
 EKL  CONST_38  C20   C21  C11  C10   180.00   0.0  0
 EKL  CONST_39  S15   C14  C20  C21   180.00   0.0  0
 EKL  CONST_40  C08   C07  C23  C24   180.00   0.0  0
 EKL  CONST_41  C02   N03  C04  C24     0.00   0.0  0
 EKL  CONST_42  C05   C04  N03  C02   180.00   0.0  0
 EKL  CONST_43  C25   C35  N03  C02   180.00   0.0  0
 EKL  CONST_44  C34   C35  N03  C02     0.00   0.0  0
 EKL  CONST_45  C08   C07  C06  C05   180.00   0.0  0
 EKL  CONST_46  S15   C14  C13  C12   180.00   0.0  0
 EKL  CONST_47  O28   C27  C26  C25   180.00   0.0  0
 EKL  CONST_48  O28   C27  C33  C34   180.00   0.0  0
 EKL  CONST_49  H201  C20  C14  C13   180.00   0.0  0
 EKL  CONST_50  H131  C13  C14  C20   180.00   0.0  0
 EKL  CONST_51  H121  C12  C11  C21   180.00   0.0  0
 EKL  CONST_52  H331  C33  C27  C26   180.00   0.0  0
 EKL  CONST_53  H061  C06  C05  C04   180.00   0.0  0
 EKL  CONST_54  H231  C23  C24  C04   180.00   0.0  0
 EKL  CONST_55  H261  C26  C25  C05     0.00   0.0  0
 EKL  CONST_56  H241  C24  C04  C05   180.00   0.0  0
 EKL  CONST_57  H211  C21  C11  C12   180.00   0.0  0
 EKL  CONST_58  H341  C34  C35  C25   180.00   0.0  0
 EKL  CONST_59  C07   C08  N09  C10   180.00   0.0  0
 EKL  CONST_60  H091  N09  C08  C07     0.00   0.0  0
 EKL  CONST_61  O22   C08  N09  C10     0.00   0.0  0
 EKL  Var_01    C30   C31  C32  C29    20.74  30.0  1
 EKL  Var_02    C33   C27  O28  C29    -1.00  30.0  2
 EKL  Var_03    O19   S15  C14  C13    31.75  30.0  2
 EKL  Var_04    N09   C10  C11  C21   -28.37  30.0  1
 EKL  Var_05    C04   N03  C02  C01   -87.33  30.0  3
 EKL  Var_06    O22   C08  C07  C06   -22.71  30.0  2
 EKL  Var_07    C14   S15  C16  C17   -66.70  30.0  2
 EKL  Var_08    C11   C10  N09  C08   -73.49  30.0  1
 EKL  Var_09    H013  C01  C02  N03   179.80  30.0  3
 EKL  Var_10    H173  C17  C16  S15  -179.36  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
 EKL  chir_01  C29  C32  O28  C30  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
 EKL  plan-1  C10   0.020
 EKL  plan-1  C13   0.020
 EKL  plan-1  C20   0.020
 EKL  plan-1  C21   0.020
 EKL  plan-1  C11   0.020
 EKL  plan-1  C12   0.020
 EKL  plan-1  C14   0.020
 EKL  plan-1  S15   0.020
 EKL  plan-1  H131  0.020
 EKL  plan-1  H201  0.020
 EKL  plan-1  H211  0.020
 EKL  plan-1  H121  0.020
 EKL  plan-2  C24   0.020
 EKL  plan-2  C26   0.020
 EKL  plan-2  C02   0.020
 EKL  plan-2  C04   0.020
 EKL  plan-2  C05   0.020
 EKL  plan-2  C06   0.020
 EKL  plan-2  C07   0.020
 EKL  plan-2  C08   0.020
 EKL  plan-2  C23   0.020
 EKL  plan-2  C25   0.020
 EKL  plan-2  C27   0.020
 EKL  plan-2  C33   0.020
 EKL  plan-2  C34   0.020
 EKL  plan-2  C35   0.020
 EKL  plan-2  N03   0.020
 EKL  plan-2  O28   0.020
 EKL  plan-2  H241  0.020
 EKL  plan-2  H261  0.020
 EKL  plan-2  H061  0.020
 EKL  plan-2  H231  0.020
 EKL  plan-2  H331  0.020
 EKL  plan-2  H341  0.020
 EKL  plan-3  C10   0.020
 EKL  plan-3  C07   0.020
 EKL  plan-3  C08   0.020
 EKL  plan-3  N09   0.020
 EKL  plan-3  O22   0.020
 EKL  plan-3  H091  0.020

