# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 05:26:04 2020
#   Inital geometry file: a 167 line input string
#   Ligand name: (5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(OCCC[S](C)(=O)=O)cc(C)c1c2cccc(COc3cc4C[C@H]5[C@@H]([C@H]5c4cn3)C(O)=O)c2
#
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
 MK6  MK6  '(5aR,6S,6aS)-3-({2',6'-dimethyl-4'-[3-(methylsulfonyl)propoxy][1,1'-biphenyl]-3-yl}methoxy)-5,5a,6,6a-tetrahydrocyclopropa[4,5]cyclopenta[1,2-c]pyridine-6-carboxylic acid'  ligand  67  37  .  2022-09-22  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_MK6
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
 MK6  O5   O  O      0  -0.609   11.3981  -2.2013  -0.4520
 MK6  C28  C  C      0   0.434   11.0881  -0.9996  -0.3206
 MK6  O4   O  OC    -1  -0.616   11.8493  -0.0633  -0.0039
 MK6  C27  C  CH1    0  -0.386    9.6399  -0.6311  -0.5723
 MK6  C2   C  CR15   0  -0.270    8.8995  -1.3579  -1.6568
 MK6  C1   C  CR15   0  -0.352    8.5702  -1.6444  -0.2196
 MK6  C    C  CR56   0   0.059    7.2262  -1.0684   0.0051
 MK6  C7   C  CR16   0  -0.119    6.4377  -1.0253   1.1304
 MK6  N    N  N      0  -0.476    5.2492  -0.4084   1.1520
 MK6  C6   C  CR6    0   0.541    4.8300   0.1876   0.0587
 MK6  C5   C  CR16   0  -0.466    5.5436   0.2015  -1.1499
 MK6  C4   C  CR56   0   0.157    6.7515  -0.4517  -1.1622
 MK6  C3   C  CH2    0  -0.469    7.7163  -0.6501  -2.2993
 MK6  O    O  O2     0  -0.480    3.6506   0.8259   0.0617
 MK6  C8   C  CH2    0  -0.245    2.9287   0.9004   1.2893
 MK6  C9   C  CR6    0   0.108    1.7435   1.7843   1.0398
 MK6  C26  C  CR16   0  -0.303    1.8874   3.1685   1.0624
 MK6  C25  C  CR16   0  -0.231    0.7993   3.9881   0.8041
 MK6  C24  C  CR16   0  -0.296   -0.4408   3.4304   0.5219
 MK6  C11  C  CR6    0   0.044   -0.6058   2.0483   0.4967
 MK6  C10  C  CR16   0  -0.337    0.4973   1.2380   0.7551
 MK6  C12  C  CR6    0  -0.021   -1.9344   1.4520   0.2021
 MK6  C17  C  CR6    0   0.107   -2.2412   1.0292  -1.0991
 MK6  C18  C  CH3    0  -0.741   -1.2354   1.1608  -2.2069
 MK6  C16  C  CR16   0  -0.425   -3.4876   0.4825  -1.3640
 MK6  C15  C  CR6    0   0.412   -4.4374   0.3479  -0.3537
 MK6  C14  C  CR16   0  -0.457   -4.1305   0.7637   0.9360
 MK6  C13  C  CR6    0   0.110   -2.8806   1.3142   1.2188
 MK6  C23  C  CH3    0  -0.742   -2.5647   1.7353   2.6261
 MK6  O1   O  O2     0  -0.480   -5.6188  -0.1943  -0.7173
 MK6  C19  C  CH2    0  -0.165   -6.6376  -0.3302   0.2541
 MK6  C20  C  CH2    0  -0.470   -7.8256  -0.9848  -0.4236
 MK6  C21  C  CH2    0  -0.618   -8.9696  -1.1275   0.5702
 MK6  S    S  S      0   1.195  -10.3782  -1.9083  -0.2134
 MK6  O2   O  OS     0  -0.689  -10.8920  -1.0045  -1.2441
 MK6  O3   O  OS     0  -0.688   -9.9906  -3.2590  -0.6235
 MK6  C22  C  CH3    0  -0.786  -11.5804  -2.0293   1.0896
 MK6  H2   H  HCH1   0   0.234    9.3807   0.4127  -0.4145
 MK6  H3   H  HCR5   0   0.255    9.4579  -2.0765  -2.2419
 MK6  H4   H  HCR5   0   0.254    8.8709  -2.5618   0.2705
 MK6  H5   H  HCR6   0   0.254    6.7495  -1.4962   2.0567
 MK6  H6   H  HCR6   0   0.262    5.1404   0.6963  -2.0244
 MK6  H7   H  HCH2   0   0.261    7.9911   0.2958  -2.7725
 MK6  H8   H  HCH2   0   0.264    7.2603  -1.2700  -3.0760
 MK6  H9   H  HCH2   0   0.238    2.6153  -0.0963   1.6102
 MK6  H10  H  HCH2   0   0.238    3.5623   1.3173   2.0762
 MK6  H11  H  HCR6   0   0.253    2.8518   3.6071   1.2901
 MK6  H12  H  HCR6   0   0.256    0.9147   5.0641   0.8254
 MK6  H13  H  HCR6   0   0.250   -1.2906   4.0730   0.3265
 MK6  H14  H  HCR6   0   0.247    0.3780   0.1601   0.7393
 MK6  H15  H  HCH3   0   0.248   -0.3412   0.5696  -2.0035
 MK6  H16  H  HCH3   0   0.249   -1.6493   0.8236  -3.1561
 MK6  H17  H  HCH3   0   0.246   -0.9082   2.1942  -2.3326
 MK6  H18  H  HCR6   0   0.252   -3.7351   0.1593  -2.3685
 MK6  H19  H  HCR6   0   0.270   -4.8470   0.6719   1.7415
 MK6  H20  H  HCH3   0   0.248   -2.2989   2.7916   2.6852
 MK6  H21  H  HCH3   0   0.248   -3.4131   1.5682   3.2881
 MK6  H22  H  HCH3   0   0.247   -1.7163   1.1756   3.0234
 MK6  H23  H  HCH2   0   0.229   -6.2954  -0.9487   1.0913
 MK6  H24  H  HCH2   0   0.230   -6.9177   0.6488   0.6595
 MK6  H25  H  HCH2   0   0.263   -8.1427  -0.3784  -1.2739
 MK6  H26  H  HCH2   0   0.263   -7.5334  -1.9666  -0.7997
 MK6  H27  H  HCH2   0   0.302   -8.6908  -1.7483   1.4238
 MK6  H28  H  HCH2   0   0.303   -9.3097  -0.1594   0.9417
 MK6  H29  H  HCH3   0   0.295  -11.8382  -1.0322   1.4387
 MK6  H30  H  HCH3   0   0.312  -12.4597  -2.5178   0.6718
 MK6  H31  H  HCH3   0   0.295  -11.1764  -2.6268   1.9037

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
 MK6  C25  C26  aromatic  1.386  0.020  1.386
 MK6  C25  C24  aromatic  1.389  0.020  1.389
 MK6  C26  C9   aromatic  1.392  0.020  1.392
 MK6  C24  C11  aromatic  1.392  0.020  1.392
 MK6  C9   C8   single    1.499  0.020  1.499
 MK6  C9   C10  aromatic  1.390  0.020  1.390
 MK6  C11  C10  aromatic  1.393  0.020  1.393
 MK6  C11  C12  single    1.486  0.020  1.486
 MK6  C18  C17  single    1.502  0.020  1.502
 MK6  C8   O    single    1.426  0.020  1.426
 MK6  C12  C17  aromatic  1.402  0.020  1.402
 MK6  C12  C13  aromatic  1.396  0.020  1.396
 MK6  C17  C16  aromatic  1.387  0.020  1.387
 MK6  O    C6   single    1.341  0.020  1.341
 MK6  C23  C13  single    1.503  0.020  1.503
 MK6  C13  C14  aromatic  1.395  0.020  1.395
 MK6  O5   C28  deloc     1.248  0.020  1.248
 MK6  C6   N    aromatic  1.314  0.020  1.314
 MK6  C6   C5   aromatic  1.404  0.020  1.404
 MK6  C16  C15  aromatic  1.393  0.020  1.393
 MK6  N    C7   aromatic  1.339  0.020  1.339
 MK6  C5   C4   aromatic  1.373  0.020  1.373
 MK6  C14  C15  aromatic  1.389  0.020  1.389
 MK6  C7   C    aromatic  1.375  0.020  1.375
 MK6  C15  O1   single    1.350  0.020  1.350
 MK6  C27  C28  single    1.515  0.020  1.515
 MK6  C27  C1   single    1.515  0.020  1.515
 MK6  C27  C2   single    1.501  0.020  1.501
 MK6  C28  O4   deloc     1.248  0.020  1.248
 MK6  C4   C    aromatic  1.403  0.020  1.403
 MK6  C4   C3   single    1.504  0.020  1.504
 MK6  C    C1   single    1.479  0.020  1.479
 MK6  O1   C19  single    1.414  0.020  1.414
 MK6  C3   C2   single    1.521  0.020  1.521
 MK6  C1   C2   single    1.502  0.020  1.502
 MK6  C19  C20  single    1.516  0.020  1.516
 MK6  C21  C20  single    1.522  0.020  1.522
 MK6  C21  S    single    1.791  0.020  1.791
 MK6  O3   S    double    1.464  0.020  1.464
 MK6  S    O2   double    1.464  0.020  1.464
 MK6  S    C22  single    1.777  0.020  1.777
 MK6  C27  H2   single    0.970  0.020  1.090
 MK6  C2   H3   single    0.970  0.020  1.090
 MK6  C1   H4   single    0.970  0.020  1.090
 MK6  C7   H5   single    0.930  0.020  1.080
 MK6  C5   H6   single    0.930  0.020  1.080
 MK6  C3   H7   single    0.970  0.020  1.090
 MK6  C3   H8   single    0.970  0.020  1.090
 MK6  C8   H9   single    0.970  0.020  1.090
 MK6  C8   H10  single    0.970  0.020  1.090
 MK6  C26  H11  single    0.930  0.020  1.080
 MK6  C25  H12  single    0.930  0.020  1.080
 MK6  C24  H13  single    0.930  0.020  1.080
 MK6  C10  H14  single    0.930  0.020  1.080
 MK6  C18  H15  single    0.970  0.020  1.090
 MK6  C18  H16  single    0.970  0.020  1.090
 MK6  C18  H17  single    0.970  0.020  1.090
 MK6  C16  H18  single    0.930  0.020  1.080
 MK6  C14  H19  single    0.930  0.020  1.080
 MK6  C23  H20  single    0.970  0.020  1.090
 MK6  C23  H21  single    0.970  0.020  1.090
 MK6  C23  H22  single    0.970  0.020  1.090
 MK6  C19  H23  single    0.970  0.020  1.090
 MK6  C19  H24  single    0.970  0.020  1.090
 MK6  C20  H25  single    0.970  0.020  1.090
 MK6  C20  H26  single    0.970  0.020  1.090
 MK6  C21  H27  single    0.970  0.020  1.090
 MK6  C21  H28  single    0.970  0.020  1.090
 MK6  C22  H29  single    0.970  0.020  1.090
 MK6  C22  H30  single    0.970  0.020  1.090
 MK6  C22  H31  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
 MK6  C27  C28  O4   116.28  3.000
 MK6  O4   C28  O5   126.72  3.000
 MK6  C27  C28  O5   117.00  3.000
 MK6  H2   C27  C1   116.11  3.000
 MK6  H2   C27  C2   116.89  3.000
 MK6  C1   C27  C2    59.74  3.000
 MK6  H2   C27  C28  115.93  3.000
 MK6  C2   C27  C28  118.28  3.000
 MK6  C1   C27  C28  118.26  3.000
 MK6  H3   C2   C3   118.82  3.000
 MK6  H3   C2   C1   120.26  3.000
 MK6  C3   C2   C1   108.81  3.000
 MK6  H3   C2   C27  117.24  3.000
 MK6  C1   C2   C27   60.60  3.000
 MK6  C3   C2   C27  117.63  3.000
 MK6  H4   C1   C    120.90  3.000
 MK6  H4   C1   C2   122.26  3.000
 MK6  C    C1   C2   105.68  3.000
 MK6  H4   C1   C27  118.42  3.000
 MK6  C2   C1   C27   59.66  3.000
 MK6  C    C1   C27  114.61  3.000
 MK6  C4   C    C7   118.24  3.000
 MK6  C4   C    C1   110.62  3.000
 MK6  C7   C    C1   131.12  3.000
 MK6  H5   C7   N    116.18  3.000
 MK6  H5   C7   C    121.36  3.000
 MK6  N    C7   C    122.46  3.000
 MK6  C6   N    C7   118.60  3.000
 MK6  O    C6   C5   116.38  3.000
 MK6  C5   C6   N    123.97  3.000
 MK6  O    C6   N    119.65  3.000
 MK6  H6   C5   C4   122.53  3.000
 MK6  H6   C5   C6   120.71  3.000
 MK6  C4   C5   C6   116.76  3.000
 MK6  C3   C4   C5   129.32  3.000
 MK6  C3   C4   C    110.73  3.000
 MK6  C5   C4   C    119.95  3.000
 MK6  H8   C3   H7   106.74  3.000
 MK6  H8   C3   C4   110.14  3.000
 MK6  H7   C3   C4   111.99  3.000
 MK6  H8   C3   C2   111.14  3.000
 MK6  H7   C3   C2   112.96  3.000
 MK6  C4   C3   C2   103.94  3.000
 MK6  C8   O    C6   118.16  3.000
 MK6  H10  C8   H9   107.62  3.000
 MK6  H10  C8   C9   110.69  3.000
 MK6  H9   C8   C9   111.08  3.000
 MK6  H10  C8   O    110.26  3.000
 MK6  H9   C8   O    110.50  3.000
 MK6  C9   C8   O    106.72  3.000
 MK6  C10  C9   C26  119.13  3.000
 MK6  C10  C9   C8   120.74  3.000
 MK6  C26  C9   C8   120.12  3.000
 MK6  H11  C26  C25  119.89  3.000
 MK6  H11  C26  C9   119.86  3.000
 MK6  C25  C26  C9   120.25  3.000
 MK6  H12  C25  C24  119.90  3.000
 MK6  H12  C25  C26  120.02  3.000
 MK6  C24  C25  C26  120.08  3.000
 MK6  H13  C24  C11  119.52  3.000
 MK6  H13  C24  C25  119.93  3.000
 MK6  C11  C24  C25  120.55  3.000
 MK6  C12  C11  C10  120.76  3.000
 MK6  C12  C11  C24  120.53  3.000
 MK6  C10  C11  C24  118.70  3.000
 MK6  H14  C10  C11  119.23  3.000
 MK6  H14  C10  C9   119.48  3.000
 MK6  C11  C10  C9   121.29  3.000
 MK6  C13  C12  C17  119.86  3.000
 MK6  C13  C12  C11  120.10  3.000
 MK6  C17  C12  C11  120.04  3.000
 MK6  C16  C17  C18  119.71  3.000
 MK6  C16  C17  C12  119.53  3.000
 MK6  C18  C17  C12  120.76  3.000
 MK6  H17  C18  H16  107.86  3.000
 MK6  H17  C18  H15  106.79  3.000
 MK6  H16  C18  H15  107.82  3.000
 MK6  H17  C18  C17  111.64  3.000
 MK6  H16  C18  C17  111.18  3.000
 MK6  H15  C18  C17  111.33  3.000
 MK6  H18  C16  C15  119.18  3.000
 MK6  H18  C16  C17  119.99  3.000
 MK6  C15  C16  C17  120.82  3.000
 MK6  O1   C15  C14  124.31  3.000
 MK6  O1   C15  C16  116.11  3.000
 MK6  C14  C15  C16  119.58  3.000
 MK6  H19  C14  C13  118.43  3.000
 MK6  H19  C14  C15  121.29  3.000
 MK6  C13  C14  C15  120.28  3.000
 MK6  C23  C13  C14  119.27  3.000
 MK6  C14  C13  C12  119.93  3.000
 MK6  C23  C13  C12  120.80  3.000
 MK6  H22  C23  H21  107.80  3.000
 MK6  H22  C23  H20  106.71  3.000
 MK6  H21  C23  H20  107.79  3.000
 MK6  H22  C23  C13  111.14  3.000
 MK6  H21  C23  C13  111.26  3.000
 MK6  H20  C23  C13  111.92  3.000
 MK6  C19  O1   C15  118.95  3.000
 MK6  H24  C19  H23  107.54  3.000
 MK6  H24  C19  C20  110.53  3.000
 MK6  H23  C19  C20  110.02  3.000
 MK6  H24  C19  O1   110.64  3.000
 MK6  H23  C19  O1   110.74  3.000
 MK6  C20  C19  O1   107.39  3.000
 MK6  H26  C20  H25  108.01  3.000
 MK6  H26  C20  C21  109.99  3.000
 MK6  H25  C20  C21  110.02  3.000
 MK6  H26  C20  C19  109.43  3.000
 MK6  H25  C20  C19  109.63  3.000
 MK6  C21  C20  C19  109.73  3.000
 MK6  H28  C21  H27  108.53  3.000
 MK6  H28  C21  S    106.89  3.000
 MK6  H27  C21  S    107.16  3.000
 MK6  H28  C21  C20  111.92  3.000
 MK6  H27  C21  C20  111.84  3.000
 MK6  S    C21  C20  110.26  3.000
 MK6  C22  S    O3   108.76  3.000
 MK6  C22  S    O2   108.71  3.000
 MK6  O3   S    O2   117.73  3.000
 MK6  C22  S    C21  103.94  3.000
 MK6  O2   S    C21  108.36  3.000
 MK6  O3   S    C21  108.46  3.000
 MK6  H31  C22  H30  109.91  3.000
 MK6  H31  C22  H29  110.58  3.000
 MK6  H30  C22  H29  110.06  3.000
 MK6  H31  C22  S    109.57  3.000
 MK6  H30  C22  S    107.18  3.000
 MK6  H29  C22  S    109.47  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
 MK6  CONST_01  C6   N    C7   C       0.00   0.0  0
 MK6  CONST_02  C6   C5   C4   C       0.00   0.0  0
 MK6  CONST_03  C5   C6   N    C7      0.00   0.0  0
 MK6  CONST_04  C5   C4   C    C7      0.00   0.0  0
 MK6  CONST_05  C4   C5   C6   N       0.00   0.0  0
 MK6  CONST_06  C4   C    C7   N       0.00   0.0  0
 MK6  CONST_07  C24  C25  C26  C9      0.00   0.0  0
 MK6  CONST_08  C24  C11  C10  C9      0.00   0.0  0
 MK6  CONST_09  C12  C11  C10  C9    180.00   0.0  0
 MK6  CONST_10  C11  C24  C25  C26     0.00   0.0  0
 MK6  CONST_11  C11  C10  C9   C26     0.00   0.0  0
 MK6  CONST_12  C10  C9   C26  C25     0.00   0.0  0
 MK6  CONST_13  C10  C11  C24  C25     0.00   0.0  0
 MK6  CONST_14  C12  C11  C24  C25   180.00   0.0  0
 MK6  CONST_17  C16  C17  C12  C11   180.00   0.0  0
 MK6  CONST_18  C14  C13  C12  C11   180.00   0.0  0
 MK6  CONST_21  C15  C16  C17  C12     0.00   0.0  0
 MK6  CONST_22  C15  C14  C13  C12     0.00   0.0  0
 MK6  CONST_23  C14  C13  C12  C17     0.00   0.0  0
 MK6  CONST_24  C14  C15  C16  C17     0.00   0.0  0
 MK6  CONST_25  C13  C12  C17  C16     0.00   0.0  0
 MK6  CONST_26  C13  C14  C15  C16     0.00   0.0  0
 MK6  CONST_27  O    C6   N    C7    180.00   0.0  0
 MK6  CONST_28  O    C6   C5   C4    180.00   0.0  0
 MK6  CONST_29  C25  C26  C9   C8    180.00   0.0  0
 MK6  CONST_30  C11  C10  C9   C8    180.00   0.0  0
 MK6  CONST_31  C18  C17  C12  C11     0.00   0.0  0
 MK6  CONST_32  C23  C13  C12  C11     0.00   0.0  0
 MK6  CONST_33  C23  C13  C12  C17   180.00   0.0  0
 MK6  CONST_34  O1   C15  C16  C17   180.00   0.0  0
 MK6  CONST_35  C13  C12  C17  C18   180.00   0.0  0
 MK6  CONST_36  C15  C16  C17  C18   180.00   0.0  0
 MK6  CONST_37  C23  C13  C14  C15   180.00   0.0  0
 MK6  CONST_38  O1   C15  C14  C13   180.00   0.0  0
 MK6  CONST_39  H5   C7   C    C1      0.00   0.0  0
 MK6  CONST_40  H6   C5   C4   C     180.00   0.0  0
 MK6  CONST_41  H12  C25  C26  C9    180.00   0.0  0
 MK6  CONST_42  H13  C24  C25  C26   180.00   0.0  0
 MK6  CONST_43  H14  C10  C9   C26   180.00   0.0  0
 MK6  CONST_44  H11  C26  C25  C24   180.00   0.0  0
 MK6  CONST_45  H18  C16  C17  C12   180.00   0.0  0
 MK6  CONST_46  H19  C14  C13  C12   180.00   0.0  0
 MK6  Var_01    C7   C    C1   C27  -116.04  30.0  1
 MK6  Var_02    C3   C2   C1   C27  -111.74  30.0  1
 MK6  Var_03    C4   C3   C2   C27   -61.87  30.0  1
 MK6  Var_04    C5   C4   C3   C2    176.04  30.0  1
 MK6  Var_05    C1   C27  C28  O5     32.88  30.0  2
 MK6  Var_06    C9   C8   O    C6    173.92  30.0  2
 MK6  Var_07    C26  C9   C8   O     -80.92  30.0  1
 MK6  Var_08    H15  C18  C17  C12    62.07  30.0  2
 MK6  Var_09    H20  C23  C13  C12    58.81  30.0  2
 MK6  Var_10    C20  C19  O1   C15  -178.96  30.0  3
 MK6  Var_11    C21  C20  C19  O1   -178.69  30.0  3
 MK6  Var_12    S    C21  C20  C19  -179.68  30.0  1
 MK6  Var_13    O3   S    C21  C20    62.93  30.0  3
 MK6  Var_14    H29  C22  S    C21    61.69  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
 MK6  chir_01  C27  C28  C1  C2   both
 MK6  chir_02  C2   C27  C3  C1   both
 MK6  chir_03  C1   C2   C   C27  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
 MK6  plan-1  C8   0.020
 MK6  plan-1  C9   0.020
 MK6  plan-1  C26  0.020
 MK6  plan-1  C25  0.020
 MK6  plan-1  C24  0.020
 MK6  plan-1  C11  0.020
 MK6  plan-1  C10  0.020
 MK6  plan-1  C12  0.020
 MK6  plan-1  H11  0.020
 MK6  plan-1  H12  0.020
 MK6  plan-1  H13  0.020
 MK6  plan-1  H14  0.020
 MK6  plan-2  C11  0.020
 MK6  plan-2  C12  0.020
 MK6  plan-2  C17  0.020
 MK6  plan-2  C18  0.020
 MK6  plan-2  C16  0.020
 MK6  plan-2  C15  0.020
 MK6  plan-2  C14  0.020
 MK6  plan-2  C13  0.020
 MK6  plan-2  C23  0.020
 MK6  plan-2  O1   0.020
 MK6  plan-2  H18  0.020
 MK6  plan-2  H19  0.020
 MK6  plan-3  C1   0.020
 MK6  plan-3  C    0.020
 MK6  plan-3  C7   0.020
 MK6  plan-3  N    0.020
 MK6  plan-3  C6   0.020
 MK6  plan-3  C5   0.020
 MK6  plan-3  C4   0.020
 MK6  plan-3  C3   0.020
 MK6  plan-3  O    0.020
 MK6  plan-3  H5   0.020
 MK6  plan-3  H6   0.020
 MK6  plan-4  O5   0.020
 MK6  plan-4  C28  0.020
 MK6  plan-4  O4   0.020
 MK6  plan-4  C27  0.020

