# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 21:46:48 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: 2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccnc(c1)n2ncc([C@H](OCCN3CCCCC3)c4ccccc4)c2c5ccccc5
#
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
 H6A  H6A  '2-(5-phenyl-4-{(R)-phenyl[2-(piperidin-1-yl)ethoxy]methyl}-1H-pyrazol-1-yl)pyridine-4-carboxylic acid'  ligand  66  36  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H6A
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
 H6A  C02  C  C     0   0.550   5.7501  -2.8558  -1.0515
 H6A  C04  C  CR6   0   0.031   5.0664  -1.5866  -0.6655
 H6A  C05  C  CR16  0  -0.346   5.7436  -0.5133  -0.0959
 H6A  C06  C  CR16  0  -0.045   5.0137   0.6205   0.2199
 H6A  C08  C  CR6   0   0.512   3.0809  -0.2953  -0.5263
 H6A  C10  C  CR5   0   0.457   0.8079   0.6018  -0.0246
 H6A  C11  C  CR6   0   0.053   1.1089   1.2518   1.2567
 H6A  C12  C  CR16  0  -0.287   0.9346   2.6238   1.4065
 H6A  C13  C  CR16  0  -0.243   1.1749   3.2320   2.6309
 H6A  C14  C  CR16  0  -0.259   1.5958   2.4728   3.7139
 H6A  C15  C  CR16  0  -0.242   1.7709   1.1015   3.5696
 H6A  C16  C  CR16  0  -0.281   1.5257   0.4928   2.3491
 H6A  C18  C  CR5   0  -0.230  -0.3936   0.4898  -0.6858
 H6A  C35  C  CR15  0  -0.056  -0.1200  -0.3543  -1.7824
 H6A  C37  C  CR16  0  -0.363   3.7012  -1.4869  -0.8808
 H6A  N07  N  N     0  -0.395   3.7122   0.7353  -0.0030
 H6A  N09  N  NR5   0  -0.455   1.6998  -0.1409  -0.7412
 H6A  N36  N  N     0  -0.270   1.1383  -0.7257  -1.8032
 H6A  O01  O  OH1   0  -0.585   7.0437  -2.8344  -0.7891
 H6A  O03  O  O     0  -0.420   5.1750  -3.7899  -1.5498
 H6A  C19  C  CH1   0  -0.090  -1.7126   1.0821  -0.3036
 H6A  C22  C  CH2   0  -0.299  -4.9194  -0.6978  -0.4630
 H6A  C24  C  CH2   0  -0.278  -5.1797  -3.0805  -0.3486
 H6A  C25  C  CH2   0  -0.436  -4.6484  -4.3619   0.2755
 H6A  C26  C  CH2   0  -0.439  -4.8393  -4.3444   1.7870
 H6A  C27  C  CH2   0  -0.435  -4.2395  -3.0718   2.3701
 H6A  C28  C  CH2   0  -0.281  -4.7804  -1.8399   1.6593
 H6A  C29  C  CR6   0   0.107  -1.9548   2.4183  -0.9818
 H6A  C30  C  CR16  0  -0.287  -2.0907   2.4978  -2.3659
 H6A  C31  C  CR16  0  -0.241  -2.3229   3.7189  -2.9799
 H6A  C32  C  CR16  0  -0.267  -2.4242   4.8785  -2.2184
 H6A  C33  C  CR16  0  -0.241  -2.2985   4.8059  -0.8392
 H6A  C34  C  CR16  0  -0.317  -2.0716   3.5784  -0.2271
 H6A  N23  N  NT    0  -0.409  -4.5414  -1.9114   0.2292
 H6A  O20  O  O2    0  -0.476  -2.6932   0.1353  -0.6463
 H6A  H1   H  HCR6  0   0.286   6.8053  -0.5379   0.0993
 H6A  H2   H  HCR6  0   0.280   5.5040   1.4798   0.6602
 H6A  H3   H  HCR6  0   0.258   0.6249   3.2196   0.5577
 H6A  H4   H  HCR6  0   0.259   1.0371   4.3003   2.7357
 H6A  H5   H  HCR6  0   0.260   1.7858   2.9458   4.6686
 H6A  H6   H  HCR6  0   0.259   2.0928   0.5044   4.4127
 H6A  H7   H  HCR6  0   0.256   1.6533  -0.5778   2.2460
 H6A  H8   H  HCR5  0   0.270  -0.7985  -0.7069  -2.5442
 H6A  H9   H  HCR6  0   0.294   3.1370  -2.3041  -1.3060
 H6A  H10  H  HOH1  0   0.495   7.4566  -3.6667  -1.0653
 H6A  H11  H  HCH1  0   0.231  -1.7177   1.2573   0.7844
 H6A  H12  H  HCH2  0   0.218  -4.3812   1.3426  -0.7509
 H6A  H13  H  HCH2  0   0.204  -3.9742   0.7488   0.8526
 H6A  H14  H  HCH2  0   0.198  -5.9423  -0.3685  -0.2095
 H6A  H15  H  HCH2  0   0.234  -4.9240  -0.9028  -1.5373
 H6A  H17  H  HCH2  0   0.180  -6.2781  -3.0477  -0.2242
 H6A  H18  H  HCH2  0   0.228  -5.1557  -5.2200  -0.1711
 H6A  H19  H  HCH2  0   0.213  -3.5843  -4.4605   0.0396
 H6A  H20  H  HCH2  0   0.209  -5.9098  -4.3824   2.0167
 H6A  H21  H  HCH2  0   0.230  -4.3896  -5.2286   2.2442
 H6A  H22  H  HCH2  0   0.228  -4.4507  -2.9949   3.4390
 H6A  H23  H  HCH2  0   0.214  -3.1510  -3.0942   2.2608
 H6A  H24  H  HCH2  0   0.181  -5.8598  -1.7344   1.8768
 H6A  H25  H  HCH2  0   0.233  -4.2954  -0.9499   2.0649
 H6A  H26  H  HCR6  0   0.252  -2.0186   1.6047  -2.9748
 H6A  H27  H  HCR6  0   0.256  -2.4252   3.7680  -4.0564
 H6A  H28  H  HCR6  0   0.257  -2.6051   5.8308  -2.6999
 H6A  H29  H  HCR6  0   0.256  -2.3840   5.7003  -0.2357
 H6A  H30  H  HCR6  0   0.254  -1.9852   3.5256   0.8523
 H6A  C21  C  CH2   0  -0.160  -3.9907   0.4717  -0.2099
 H6A  H16  H  HCH2  0   0.231  -4.9888  -3.0856  -1.4249

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
 H6A  C25  C24  single    1.521  0.020  1.521
 H6A  C25  C26  single    1.524  0.020  1.524
 H6A  C24  N23  single    1.452  0.020  1.452
 H6A  C26  C27  single    1.523  0.020  1.523
 H6A  C30  C31  aromatic  1.386  0.020  1.386
 H6A  C30  C29  aromatic  1.393  0.020  1.393
 H6A  C31  C32  aromatic  1.391  0.020  1.391
 H6A  C22  N23  single    1.447  0.020  1.447
 H6A  C22  C21  single    1.515  0.020  1.515
 H6A  N23  C28  single    1.452  0.020  1.452
 H6A  C19  C29  single    1.518  0.020  1.518
 H6A  C19  O20  single    1.405  0.020  1.405
 H6A  C19  C18  single    1.496  0.020  1.496
 H6A  C29  C34  aromatic  1.389  0.020  1.389
 H6A  C27  C28  single    1.522  0.020  1.522
 H6A  C32  C33  aromatic  1.387  0.020  1.387
 H6A  C35  C18  aromatic  1.411  0.020  1.411
 H6A  C35  N36  aromatic  1.312  0.020  1.312
 H6A  O20  C21  single    1.410  0.020  1.410
 H6A  C34  C33  aromatic  1.390  0.020  1.390
 H6A  C18  C10  aromatic  1.376  0.020  1.376
 H6A  N36  N09  aromatic  1.336  0.020  1.336
 H6A  C10  N09  aromatic  1.364  0.020  1.364
 H6A  C10  C11  single    1.468  0.020  1.468
 H6A  N09  C08  single    1.406  0.020  1.406
 H6A  C11  C16  aromatic  1.394  0.020  1.394
 H6A  C11  C12  aromatic  1.391  0.020  1.391
 H6A  N07  C08  aromatic  1.317  0.020  1.317
 H6A  N07  C06  aromatic  1.325  0.020  1.325
 H6A  C08  C37  aromatic  1.389  0.020  1.389
 H6A  C16  C15  aromatic  1.386  0.020  1.386
 H6A  C12  C13  aromatic  1.388  0.020  1.388
 H6A  C06  C05  aromatic  1.385  0.020  1.385
 H6A  C15  C14  aromatic  1.390  0.020  1.390
 H6A  C13  C14  aromatic  1.388  0.020  1.388
 H6A  C37  C04  aromatic  1.386  0.020  1.386
 H6A  C05  C04  aromatic  1.391  0.020  1.391
 H6A  C04  C02  single    1.492  0.020  1.492
 H6A  C02  O03  double    1.205  0.020  1.205
 H6A  C02  O01  single    1.320  0.020  1.320
 H6A  C05  H1   single    0.930  0.020  1.080
 H6A  C06  H2   single    0.930  0.020  1.080
 H6A  C12  H3   single    0.930  0.020  1.080
 H6A  C13  H4   single    0.930  0.020  1.080
 H6A  C14  H5   single    0.930  0.020  1.080
 H6A  C15  H6   single    0.930  0.020  1.080
 H6A  C16  H7   single    0.930  0.020  1.080
 H6A  C35  H8   single    0.930  0.020  1.080
 H6A  C37  H9   single    0.930  0.020  1.080
 H6A  O01  H10  single    0.850  0.020  0.980
 H6A  C19  H11  single    0.970  0.020  1.090
 H6A  C21  H12  single    0.970  0.020  1.090
 H6A  C21  H13  single    0.970  0.020  1.090
 H6A  C22  H14  single    0.970  0.020  1.090
 H6A  C22  H15  single    0.970  0.020  1.090
 H6A  C24  H16  single    0.970  0.020  1.090
 H6A  C24  H17  single    0.970  0.020  1.090
 H6A  C25  H18  single    0.970  0.020  1.090
 H6A  C25  H19  single    0.970  0.020  1.090
 H6A  C26  H20  single    0.970  0.020  1.090
 H6A  C26  H21  single    0.970  0.020  1.090
 H6A  C27  H22  single    0.970  0.020  1.090
 H6A  C27  H23  single    0.970  0.020  1.090
 H6A  C28  H24  single    0.970  0.020  1.090
 H6A  C28  H25  single    0.970  0.020  1.090
 H6A  C30  H26  single    0.930  0.020  1.080
 H6A  C31  H27  single    0.930  0.020  1.080
 H6A  C32  H28  single    0.930  0.020  1.080
 H6A  C33  H29  single    0.930  0.020  1.080
 H6A  C34  H30  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
 H6A  O03  C02  O01  124.23  3.000
 H6A  O01  C02  C04  112.57  3.000
 H6A  O03  C02  C04  123.20  3.000
 H6A  C37  C04  C05  119.19  3.000
 H6A  C05  C04  C02  122.62  3.000
 H6A  C37  C04  C02  118.19  3.000
 H6A  H1   C05  C06  119.72  3.000
 H6A  H1   C05  C04  122.35  3.000
 H6A  C06  C05  C04  117.93  3.000
 H6A  H2   C06  N07  116.38  3.000
 H6A  H2   C06  C05  120.24  3.000
 H6A  N07  C06  C05  123.37  3.000
 H6A  N09  C08  N07  116.46  3.000
 H6A  N07  C08  C37  123.96  3.000
 H6A  N09  C08  C37  119.58  3.000
 H6A  N09  C10  C18  105.91  3.000
 H6A  N09  C10  C11  124.45  3.000
 H6A  C18  C10  C11  129.38  3.000
 H6A  C16  C11  C12  119.34  3.000
 H6A  C12  C11  C10  120.33  3.000
 H6A  C16  C11  C10  120.28  3.000
 H6A  H3   C12  C13  120.00  3.000
 H6A  H3   C12  C11  119.63  3.000
 H6A  C13  C12  C11  120.36  3.000
 H6A  H4   C13  C14  120.20  3.000
 H6A  H4   C13  C12  119.73  3.000
 H6A  C14  C13  C12  120.07  3.000
 H6A  H5   C14  C15  120.05  3.000
 H6A  H5   C14  C13  120.16  3.000
 H6A  C15  C14  C13  119.79  3.000
 H6A  H6   C15  C16  119.77  3.000
 H6A  H6   C15  C14  120.06  3.000
 H6A  C16  C15  C14  120.17  3.000
 H6A  H7   C16  C15  119.81  3.000
 H6A  H7   C16  C11  119.93  3.000
 H6A  C15  C16  C11  120.26  3.000
 H6A  C19  C18  C35  127.36  3.000
 H6A  C35  C18  C10  104.65  3.000
 H6A  C19  C18  C10  127.95  3.000
 H6A  H8   C35  N36  119.94  3.000
 H6A  H8   C35  C18  128.48  3.000
 H6A  N36  C35  C18  111.58  3.000
 H6A  H9   C37  C08  121.07  3.000
 H6A  H9   C37  C04  121.42  3.000
 H6A  C08  C37  C04  117.51  3.000
 H6A  C08  N07  C06  118.01  3.000
 H6A  N36  N09  C10  112.40  3.000
 H6A  C10  N09  C08  128.44  3.000
 H6A  N36  N09  C08  119.09  3.000
 H6A  N09  N36  C35  105.45  3.000
 H6A  H10  O01  C02  110.29  3.000
 H6A  H11  C19  O20  110.16  3.000
 H6A  H11  C19  C29  107.49  3.000
 H6A  O20  C19  C29  111.88  3.000
 H6A  H11  C19  C18  108.63  3.000
 H6A  O20  C19  C18  106.63  3.000
 H6A  C29  C19  C18  112.03  3.000
 H6A  H15  C22  H14  106.11  3.000
 H6A  H15  C22  N23  108.28  3.000
 H6A  H14  C22  N23  112.47  3.000
 H6A  H15  C22  C21  108.14  3.000
 H6A  H14  C22  C21  107.42  3.000
 H6A  N23  C22  C21  114.04  3.000
 H6A  H17  C24  H16  106.52  3.000
 H6A  H17  C24  N23  111.59  3.000
 H6A  H16  C24  N23  108.59  3.000
 H6A  H17  C24  C25  109.01  3.000
 H6A  H16  C24  C25  109.82  3.000
 H6A  N23  C24  C25  111.19  3.000
 H6A  H19  C25  H18  107.02  3.000
 H6A  H19  C25  C26  109.68  3.000
 H6A  H18  C25  C26  110.88  3.000
 H6A  H19  C25  C24  109.09  3.000
 H6A  H18  C25  C24  109.38  3.000
 H6A  C26  C25  C24  110.71  3.000
 H6A  H21  C26  H20  106.64  3.000
 H6A  H21  C26  C27  110.73  3.000
 H6A  H20  C26  C27  109.48  3.000
 H6A  H21  C26  C25  110.76  3.000
 H6A  H20  C26  C25  109.28  3.000
 H6A  C27  C26  C25  109.88  3.000
 H6A  H23  C27  H22  106.95  3.000
 H6A  H23  C27  C28  108.87  3.000
 H6A  H22  C27  C28  109.35  3.000
 H6A  H23  C27  C26  109.66  3.000
 H6A  H22  C27  C26  110.94  3.000
 H6A  C28  C27  C26  110.96  3.000
 H6A  H25  C28  H24  106.42  3.000
 H6A  H25  C28  N23  109.46  3.000
 H6A  H24  C28  N23  111.04  3.000
 H6A  H25  C28  C27  109.18  3.000
 H6A  H24  C28  C27  109.40  3.000
 H6A  N23  C28  C27  111.21  3.000
 H6A  C34  C29  C30  118.95  3.000
 H6A  C34  C29  C19  120.39  3.000
 H6A  C30  C29  C19  120.65  3.000
 H6A  H26  C30  C31  119.23  3.000
 H6A  H26  C30  C29  120.32  3.000
 H6A  C31  C30  C29  120.45  3.000
 H6A  H27  C31  C32  119.99  3.000
 H6A  H27  C31  C30  119.75  3.000
 H6A  C32  C31  C30  120.26  3.000
 H6A  H28  C32  C33  120.24  3.000
 H6A  H28  C32  C31  120.14  3.000
 H6A  C33  C32  C31  119.62  3.000
 H6A  H29  C33  C34  119.80  3.000
 H6A  H29  C33  C32  120.27  3.000
 H6A  C34  C33  C32  119.93  3.000
 H6A  H30  C34  C33  119.63  3.000
 H6A  H30  C34  C29  119.58  3.000
 H6A  C33  C34  C29  120.79  3.000
 H6A  C28  N23  C24  111.06  3.000
 H6A  C28  N23  C22  112.76  3.000
 H6A  C24  N23  C22  111.72  3.000
 H6A  C21  O20  C19  113.95  3.000
 H6A  H13  C21  H12  106.39  3.000
 H6A  H13  C21  O20  110.24  3.000
 H6A  H12  C21  O20  111.37  3.000
 H6A  H13  C21  C22  111.45  3.000
 H6A  H12  C21  C22  108.19  3.000
 H6A  O20  C21  C22  109.17  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
 H6A  CONST_01  N09  C08  C37  C04   180.00   0.0  0
 H6A  CONST_02  N07  C08  C37  C04     0.00   0.0  0
 H6A  CONST_03  N07  C06  C05  C04     0.00   0.0  0
 H6A  CONST_04  C08  N07  C06  C05     0.00   0.0  0
 H6A  CONST_05  C08  C37  C04  C05     0.00   0.0  0
 H6A  CONST_06  N09  C08  N07  C06   180.00   0.0  0
 H6A  CONST_07  C37  C08  N07  C06     0.00   0.0  0
 H6A  CONST_08  C37  C04  C05  C06     0.00   0.0  0
 H6A  CONST_09  C35  N36  N09  C08   180.00   0.0  0
 H6A  CONST_10  C18  C10  N09  C08   180.00   0.0  0
 H6A  CONST_11  C11  C10  N09  C08     0.00   0.0  0
 H6A  CONST_12  N36  C35  C18  C10     0.00   0.0  0
 H6A  CONST_13  C35  N36  N09  C10     0.00   0.0  0
 H6A  CONST_16  C15  C16  C11  C10   180.00   0.0  0
 H6A  CONST_17  C13  C12  C11  C10   180.00   0.0  0
 H6A  CONST_18  C35  C18  C10  C11   180.00   0.0  0
 H6A  CONST_19  N36  N09  C10  C11   180.00   0.0  0
 H6A  CONST_20  C14  C15  C16  C11     0.00   0.0  0
 H6A  CONST_21  C14  C13  C12  C11     0.00   0.0  0
 H6A  CONST_24  C15  C16  C11  C12     0.00   0.0  0
 H6A  CONST_25  C15  C14  C13  C12     0.00   0.0  0
 H6A  CONST_26  C16  C11  C12  C13     0.00   0.0  0
 H6A  CONST_27  C16  C15  C14  C13     0.00   0.0  0
 H6A  CONST_30  N09  N36  C35  C18     0.00   0.0  0
 H6A  CONST_31  N36  N09  C10  C18     0.00   0.0  0
 H6A  CONST_32  N09  C10  C18  C35     0.00   0.0  0
 H6A  CONST_35  C32  C31  C30  C29     0.00   0.0  0
 H6A  CONST_36  C32  C33  C34  C29     0.00   0.0  0
 H6A  CONST_37  C33  C32  C31  C30     0.00   0.0  0
 H6A  CONST_38  C33  C34  C29  C30     0.00   0.0  0
 H6A  CONST_39  C34  C29  C30  C31     0.00   0.0  0
 H6A  CONST_40  C34  C33  C32  C31     0.00   0.0  0
 H6A  CONST_41  C08  C37  C04  C02   180.00   0.0  0
 H6A  CONST_42  C06  C05  C04  C02   180.00   0.0  0
 H6A  CONST_43  C19  C18  C10  C11     0.00   0.0  0
 H6A  CONST_44  C19  C18  C10  N09   180.00   0.0  0
 H6A  CONST_45  C19  C18  C35  N36   180.00   0.0  0
 H6A  CONST_46  C31  C30  C29  C19   180.00   0.0  0
 H6A  CONST_47  C33  C34  C29  C19   180.00   0.0  0
 H6A  CONST_48  H2   C06  C05  C04   180.00   0.0  0
 H6A  CONST_49  H9   C37  C04  C05   180.00   0.0  0
 H6A  CONST_50  H8   C35  C18  C10   180.00   0.0  0
 H6A  CONST_51  H7   C16  C11  C10     0.00   0.0  0
 H6A  CONST_52  H3   C12  C11  C10     0.00   0.0  0
 H6A  CONST_53  H6   C15  C16  C11   180.00   0.0  0
 H6A  CONST_54  H4   C13  C12  C11   180.00   0.0  0
 H6A  CONST_55  H5   C14  C13  C12   180.00   0.0  0
 H6A  CONST_56  H1   C05  C04  C37   180.00   0.0  0
 H6A  CONST_57  H27  C31  C30  C29   180.00   0.0  0
 H6A  CONST_58  H29  C33  C34  C29   180.00   0.0  0
 H6A  CONST_59  H28  C32  C31  C30   180.00   0.0  0
 H6A  CONST_60  H30  C34  C29  C30   180.00   0.0  0
 H6A  CONST_61  H26  C30  C31  C32   180.00   0.0  0
 H6A  CONST_62  H10  O01  C02  C04   180.00   0.0  0
 H6A  Var_01    C27  C26  C25  C24   -52.99  30.0  1
 H6A  Var_02    C27  C28  N23  C24    59.64  30.0  1
 H6A  Var_03    C28  N23  C24  C25   -60.00  30.0  1
 H6A  Var_04    C28  C27  C26  C25    52.78  30.0  1
 H6A  Var_05    N23  C24  C25  C26    56.86  30.0  1
 H6A  Var_06    N23  C28  C27  C26   -56.30  30.0  1
 H6A  Var_07    O03  C02  C04  C05  -179.72  30.0  2
 H6A  Var_08    C24  N23  C22  C21  -162.02  30.0  3
 H6A  Var_09    O20  C21  C22  N23    60.39  30.0  3
 H6A  Var_10    C22  C21  O20  C19  -172.25  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
 H6A  chir_01  C19  C29  O20  C18  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
 H6A  plan-1  C08  0.020
 H6A  plan-1  C10  0.020
 H6A  plan-1  C11  0.020
 H6A  plan-1  C18  0.020
 H6A  plan-1  C35  0.020
 H6A  plan-1  N09  0.020
 H6A  plan-1  N36  0.020
 H6A  plan-1  C19  0.020
 H6A  plan-1  H8   0.020
 H6A  plan-2  C10  0.020
 H6A  plan-2  C11  0.020
 H6A  plan-2  C12  0.020
 H6A  plan-2  C13  0.020
 H6A  plan-2  C14  0.020
 H6A  plan-2  C15  0.020
 H6A  plan-2  C16  0.020
 H6A  plan-2  H3   0.020
 H6A  plan-2  H4   0.020
 H6A  plan-2  H5   0.020
 H6A  plan-2  H6   0.020
 H6A  plan-2  H7   0.020
 H6A  plan-3  C02  0.020
 H6A  plan-3  C04  0.020
 H6A  plan-3  C05  0.020
 H6A  plan-3  C06  0.020
 H6A  plan-3  C08  0.020
 H6A  plan-3  C37  0.020
 H6A  plan-3  N07  0.020
 H6A  plan-3  N09  0.020
 H6A  plan-3  H1   0.020
 H6A  plan-3  H2   0.020
 H6A  plan-3  H9   0.020
 H6A  plan-4  C19  0.020
 H6A  plan-4  C29  0.020
 H6A  plan-4  C30  0.020
 H6A  plan-4  C31  0.020
 H6A  plan-4  C32  0.020
 H6A  plan-4  C33  0.020
 H6A  plan-4  C34  0.020
 H6A  plan-4  H26  0.020
 H6A  plan-4  H27  0.020
 H6A  plan-4  H28  0.020
 H6A  plan-4  H29  0.020
 H6A  plan-4  H30  0.020
 H6A  plan-5  C02  0.020
 H6A  plan-5  C04  0.020
 H6A  plan-5  O01  0.020
 H6A  plan-5  O03  0.020
 H6A  plan-5  H10  0.020

