# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 15:45:38 2022
#   Inital geometry file: a 160 line input string
#   Ligand name: (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](O)C(=O)N([C@@H](C(=O)N[C@@H](C)c1ccc(F)cc1)c2cccnc2)c3ccc4c(oc5ccccc45)c3
#
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
 2RI  2RI  (2~{R})-~{N}-dibenzofuran-3-yl-~{N}-[(1~{R})-2-[[(1~{S})-1-(4-fluorophenyl)ethyl]amino]-2-oxidanylidene-1-pyridin-3-yl-ethyl]-2-oxidanyl-propanamide  ligand  64  38  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2RI
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
 2RI  C10  C  CH1   0  -0.268  19.9754   6.6999  -25.8047
 2RI  C13  C  CR16  0  -0.317  16.4017   6.5958  -24.5879
 2RI  C20  C  CR56  0   0.364  22.7175   3.8896  -28.1842
 2RI  C22  C  CR56  0   0.346  23.7727   2.8646  -29.7912
 2RI  C24  C  CR16  0  -0.361  25.6834   4.2522  -30.2628
 2RI  C26  C  CR16  0  -0.264  25.2703   2.2007  -31.4834
 2RI  C28  C  CR56  0   0.093  23.8266   4.6913  -28.4669
 2RI  C02  C  CR6   0   0.517  24.1604   7.6925  -30.8182
 2RI  C03  C  CR16  0  -0.393  24.0924   8.7102  -29.8856
 2RI  C04  C  CR16  0  -0.287  22.8628   9.0124  -29.3224
 2RI  C05  C  CR6   0   0.168  21.7131   8.3148  -29.6859
 2RI  C06  C  CH1   0  -0.201  20.3709   8.6382  -29.0629
 2RI  C07  C  CH3   0  -0.658  20.0131  10.1163  -29.1442
 2RI  C09  C  C     0   0.551  19.9208   6.9732  -27.3159
 2RI  C11  C  CR6   0   0.052  18.6214   6.1885  -25.3814
 2RI  C12  C  CR16  0  -0.181  17.6602   7.0737  -24.9161
 2RI  C14  C  CR16  0  -0.073  16.1517   5.2410  -24.7385
 2RI  C16  C  CR16  0  -0.090  18.2626   4.8507  -25.4970
 2RI  C18  C  CR6   0   0.176  21.9913   5.3796  -26.5138
 2RI  C19  C  CR16  0  -0.337  21.7844   4.2014  -27.2186
 2RI  C23  C  CR56  0   0.079  24.5279   4.0095  -29.5276
 2RI  C25  C  CR16  0  -0.256  26.0455   3.3381  -31.2386
 2RI  C27  C  CR16  0  -0.341  24.1147   1.9403  -30.7599
 2RI  C29  C  CR16  0  -0.365  24.0121   5.8690  -27.7558
 2RI  C30  C  CR16  0  -0.230  23.0832   6.2081  -26.7865
 2RI  C32  C  CH1   0  -0.073  22.4470   4.5666  -23.8095
 2RI  C34  C  CH3   0  -0.686  23.6438   5.4002  -23.3654
 2RI  C37  C  CR16  0  -0.295  21.8250   7.2937  -30.6225
 2RI  C38  C  CR16  0  -0.389  23.0475   6.9721  -31.1982
 2RI  N08  N  NH1   0  -0.607  20.3249   8.1967  -27.6774
 2RI  N15  N  N     0  -0.400  17.0627   4.3819  -25.1818
 2RI  N17  N  NT    0  -0.557  21.0625   5.7635  -25.5012
 2RI  O21  O  O     0  -0.483  22.6828   2.7898  -28.9804
 2RI  O33  O  OH1   0  -0.649  22.0095   3.6804  -22.8136
 2RI  O36  O  O     0  -0.455  19.4977   6.1338  -28.0913
 2RI  H1   H  HCH1  0   0.295  20.1658   7.6376  -25.2734
 2RI  H2   H  HCR6  0   0.270  15.6308   7.2575  -24.2176
 2RI  H3   H  HCR6  0   0.256  26.2906   5.1272  -30.0747
 2RI  H4   H  HCR6  0   0.264  25.5772   1.5046  -32.2528
 2RI  H5   H  HCR6  0   0.275  24.9830   9.2569  -29.6037
 2RI  H6   H  HCR6  0   0.261  22.8124   9.8054  -28.5861
 2RI  H7   H  HCH1  0   0.271  19.6055   8.0752  -29.5980
 2RI  H8   H  HCH3  0   0.247  19.0067  10.2844  -28.7612
 2RI  H9   H  HCH3  0   0.234  20.7009  10.7376  -28.5684
 2RI  H10  H  HCH3  0   0.246  20.0442  10.4528  -30.1794
 2RI  H11  H  HCR6  0   0.270  17.8947   8.1260  -24.8051
 2RI  H12  H  HCR6  0   0.262  15.1791   4.8318  -24.4887
 2RI  H13  H  HCR6  0   0.266  18.9822   4.1183  -25.8457
 2RI  H14  H  HCR6  0   0.285  20.9375   3.5609  -27.0132
 2RI  H15  H  HCR6  0   0.259  26.9405   3.5046  -31.8230
 2RI  H16  H  HCR6  0   0.272  23.5143   1.0601  -30.9472
 2RI  H17  H  HCR6  0   0.261  24.8564   6.5157  -27.9512
 2RI  H18  H  HCR6  0   0.272  23.1978   7.1277  -26.2272
 2RI  H19  H  HCH1  0   0.261  22.7401   3.9447  -24.6555
 2RI  H20  H  HCH3  0   0.250  24.4613   4.7456  -23.0642
 2RI  H21  H  HCH3  0   0.239  24.0058   6.0384  -24.1710
 2RI  H22  H  HCH3  0   0.235  23.3846   6.0400  -22.5198
 2RI  H23  H  HCR6  0   0.260  20.9443   6.7358  -30.9161
 2RI  H24  H  HCR6  0   0.275  23.1277   6.1753  -31.9259
 2RI  H25  H  HNH1  0   0.409  20.7059   8.8165  -26.9776
 2RI  H26  H  HOH1  0   0.442  21.6963   4.2012  -22.0647
 2RI  C31  C  C     0   0.519  21.2914   5.4973  -24.1868
 2RI  F01  F  F     0  -0.318  25.3512   7.3970  -31.3676
 2RI  O35  O  O     0  -0.466  20.5992   5.9778  -23.3067

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
 2RI  F01  C02  single    1.344  0.020  1.344
 2RI  C38  C02  aromatic  1.379  0.020  1.379
 2RI  C38  C37  aromatic  1.389  0.020  1.389
 2RI  C02  C03  aromatic  1.382  0.020  1.382
 2RI  C26  C27  aromatic  1.388  0.020  1.388
 2RI  C26  C25  aromatic  1.398  0.020  1.398
 2RI  C37  C05  aromatic  1.390  0.020  1.390
 2RI  C27  C22  aromatic  1.382  0.020  1.382
 2RI  C25  C24  aromatic  1.385  0.020  1.385
 2RI  C03  C04  aromatic  1.386  0.020  1.386
 2RI  C05  C04  aromatic  1.393  0.020  1.393
 2RI  C05  C06  single    1.515  0.020  1.515
 2RI  C22  O21  aromatic  1.360  0.020  1.360
 2RI  C22  C23  aromatic  1.397  0.020  1.397
 2RI  C24  C23  aromatic  1.391  0.020  1.391
 2RI  C07  C06  single    1.523  0.020  1.523
 2RI  O21  C20  aromatic  1.358  0.020  1.358
 2RI  C06  N08  single    1.455  0.020  1.455
 2RI  C23  C28  aromatic  1.443  0.020  1.443
 2RI  C20  C28  aromatic  1.397  0.020  1.397
 2RI  C20  C19  aromatic  1.378  0.020  1.378
 2RI  C28  C29  aromatic  1.388  0.020  1.388
 2RI  O36  C09  double    1.219  0.020  1.219
 2RI  N08  C09  single    1.338  0.020  1.338
 2RI  C19  C18  aromatic  1.388  0.020  1.388
 2RI  C09  C10  single    1.537  0.020  1.537
 2RI  C29  C30  aromatic  1.385  0.020  1.385
 2RI  C18  C30  aromatic  1.398  0.020  1.398
 2RI  C18  N17  single    1.427  0.020  1.427
 2RI  C10  N17  single    1.466  0.020  1.466
 2RI  C10  C11  single    1.508  0.020  1.508
 2RI  N17  C31  single    1.361  0.020  1.361
 2RI  C11  C16  aromatic  1.390  0.020  1.390
 2RI  C11  C12  aromatic  1.387  0.020  1.387
 2RI  C16  N15  aromatic  1.326  0.020  1.326
 2RI  C12  C13  aromatic  1.386  0.020  1.386
 2RI  N15  C14  aromatic  1.328  0.020  1.328
 2RI  C13  C14  aromatic  1.386  0.020  1.386
 2RI  C31  C32  single    1.531  0.020  1.531
 2RI  C31  O35  double    1.218  0.020  1.218
 2RI  C34  C32  single    1.525  0.020  1.525
 2RI  C32  O33  single    1.403  0.020  1.403
 2RI  C10  H1   single    0.970  0.020  1.090
 2RI  C13  H2   single    0.930  0.020  1.080
 2RI  C24  H3   single    0.930  0.020  1.080
 2RI  C26  H4   single    0.930  0.020  1.080
 2RI  C03  H5   single    0.930  0.020  1.080
 2RI  C04  H6   single    0.930  0.020  1.080
 2RI  C06  H7   single    0.970  0.020  1.090
 2RI  C07  H8   single    0.970  0.020  1.090
 2RI  C07  H9   single    0.970  0.020  1.090
 2RI  C07  H10  single    0.970  0.020  1.090
 2RI  C12  H11  single    0.930  0.020  1.080
 2RI  C14  H12  single    0.930  0.020  1.080
 2RI  C16  H13  single    0.930  0.020  1.080
 2RI  C19  H14  single    0.930  0.020  1.080
 2RI  C25  H15  single    0.930  0.020  1.080
 2RI  C27  H16  single    0.930  0.020  1.080
 2RI  C29  H17  single    0.930  0.020  1.080
 2RI  C30  H18  single    0.930  0.020  1.080
 2RI  C32  H19  single    0.970  0.020  1.090
 2RI  C34  H20  single    0.970  0.020  1.090
 2RI  C34  H21  single    0.970  0.020  1.090
 2RI  C34  H22  single    0.970  0.020  1.090
 2RI  C37  H23  single    0.930  0.020  1.080
 2RI  C38  H24  single    0.930  0.020  1.080
 2RI  N08  H25  single    0.860  0.020  1.020
 2RI  O33  H26  single    0.850  0.020  0.980

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
 2RI  H1   C10  N17  108.52  3.000
 2RI  H1   C10  C11  108.09  3.000
 2RI  N17  C10  C11  113.02  3.000
 2RI  H1   C10  C09  109.34  3.000
 2RI  C11  C10  C09  107.72  3.000
 2RI  N17  C10  C09  110.09  3.000
 2RI  H2   C13  C14  120.45  3.000
 2RI  H2   C13  C12  121.18  3.000
 2RI  C14  C13  C12  118.37  3.000
 2RI  O21  C20  C19  125.20  3.000
 2RI  C19  C20  C28  123.31  3.000
 2RI  O21  C20  C28  111.48  3.000
 2RI  O21  C22  C27  125.40  3.000
 2RI  O21  C22  C23  111.46  3.000
 2RI  C27  C22  C23  123.15  3.000
 2RI  H3   C24  C25  120.64  3.000
 2RI  H3   C24  C23  121.04  3.000
 2RI  C25  C24  C23  118.32  3.000
 2RI  H4   C26  C27  119.08  3.000
 2RI  H4   C26  C25  119.38  3.000
 2RI  C27  C26  C25  121.53  3.000
 2RI  C29  C28  C23  135.44  3.000
 2RI  C29  C28  C20  119.29  3.000
 2RI  C23  C28  C20  105.27  3.000
 2RI  F01  C02  C38  119.17  3.000
 2RI  C38  C02  C03  122.07  3.000
 2RI  F01  C02  C03  118.76  3.000
 2RI  H5   C03  C04  120.94  3.000
 2RI  H5   C03  C02  120.48  3.000
 2RI  C04  C03  C02  118.59  3.000
 2RI  H6   C04  C05  120.37  3.000
 2RI  H6   C04  C03  118.50  3.000
 2RI  C05  C04  C03  121.13  3.000
 2RI  C37  C05  C06  120.35  3.000
 2RI  C06  C05  C04  121.14  3.000
 2RI  C37  C05  C04  118.51  3.000
 2RI  H7   C06  N08  106.76  3.000
 2RI  H7   C06  C07  108.06  3.000
 2RI  N08  C06  C07  109.75  3.000
 2RI  H7   C06  C05  108.06  3.000
 2RI  N08  C06  C05  110.79  3.000
 2RI  C07  C06  C05  113.17  3.000
 2RI  H10  C07  H9   107.92  3.000
 2RI  H10  C07  H8   108.23  3.000
 2RI  H9   C07  H8   107.99  3.000
 2RI  H10  C07  C06  110.12  3.000
 2RI  H9   C07  C06  112.10  3.000
 2RI  H8   C07  C06  110.36  3.000
 2RI  O36  C09  N08  124.25  3.000
 2RI  N08  C09  C10  114.68  3.000
 2RI  O36  C09  C10  121.04  3.000
 2RI  C16  C11  C12  117.60  3.000
 2RI  C12  C11  C10  120.00  3.000
 2RI  C16  C11  C10  122.33  3.000
 2RI  H11  C12  C11  120.27  3.000
 2RI  H11  C12  C13  120.47  3.000
 2RI  C11  C12  C13  119.26  3.000
 2RI  H12  C14  N15  116.62  3.000
 2RI  H12  C14  C13  120.37  3.000
 2RI  N15  C14  C13  123.01  3.000
 2RI  H13  C16  N15  115.98  3.000
 2RI  H13  C16  C11  120.37  3.000
 2RI  N15  C16  C11  123.64  3.000
 2RI  N17  C18  C30  119.18  3.000
 2RI  N17  C18  C19  119.45  3.000
 2RI  C30  C18  C19  121.36  3.000
 2RI  H14  C19  C18  121.52  3.000
 2RI  H14  C19  C20  121.95  3.000
 2RI  C18  C19  C20  116.53  3.000
 2RI  C28  C23  C24  135.23  3.000
 2RI  C28  C23  C22  105.27  3.000
 2RI  C24  C23  C22  119.50  3.000
 2RI  H15  C25  C26  119.30  3.000
 2RI  H15  C25  C24  119.68  3.000
 2RI  C26  C25  C24  121.02  3.000
 2RI  H16  C27  C26  121.64  3.000
 2RI  H16  C27  C22  121.88  3.000
 2RI  C26  C27  C22  116.48  3.000
 2RI  H17  C29  C30  120.25  3.000
 2RI  H17  C29  C28  121.28  3.000
 2RI  C30  C29  C28  118.47  3.000
 2RI  H18  C30  C29  119.92  3.000
 2RI  H18  C30  C18  119.05  3.000
 2RI  C29  C30  C18  121.03  3.000
 2RI  H19  C32  O33  105.92  3.000
 2RI  H19  C32  C34  109.08  3.000
 2RI  O33  C32  C34  112.54  3.000
 2RI  H19  C32  C31  111.01  3.000
 2RI  O33  C32  C31  108.88  3.000
 2RI  C34  C32  C31  109.38  3.000
 2RI  H22  C34  H21  107.96  3.000
 2RI  H22  C34  H20  108.43  3.000
 2RI  H21  C34  H20  107.87  3.000
 2RI  H22  C34  C32  111.08  3.000
 2RI  H21  C34  C32  111.45  3.000
 2RI  H20  C34  C32  109.93  3.000
 2RI  H23  C37  C38  118.95  3.000
 2RI  H23  C37  C05  119.71  3.000
 2RI  C38  C37  C05  121.34  3.000
 2RI  H24  C38  C37  120.96  3.000
 2RI  H24  C38  C02  120.67  3.000
 2RI  C37  C38  C02  118.37  3.000
 2RI  H25  N08  C09  119.21  3.000
 2RI  H25  N08  C06  117.51  3.000
 2RI  C09  N08  C06  122.97  3.000
 2RI  C16  N15  C14  118.11  3.000
 2RI  C31  N17  C18  121.56  3.000
 2RI  C31  N17  C10  116.72  3.000
 2RI  C18  N17  C10  120.50  3.000
 2RI  C22  O21  C20  106.52  3.000
 2RI  H26  O33  C32  108.14  3.000
 2RI  O35  C31  N17  121.67  3.000
 2RI  O35  C31  C32  119.38  3.000
 2RI  N17  C31  C32  118.95  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
 2RI  CONST_01  C16  C11  C12  C13    0.00  0.0  0
 2RI  CONST_02  C16  N15  C14  C13    0.00  0.0  0
 2RI  CONST_03  C27  C22  O21  C20  180.00  0.0  0
 2RI  CONST_04  C23  C22  O21  C20    0.00  0.0  0
 2RI  CONST_05  C22  C23  C28  C20    0.00  0.0  0
 2RI  CONST_06  C24  C23  C28  C20  180.00  0.0  0
 2RI  CONST_07  C30  C29  C28  C20    0.00  0.0  0
 2RI  CONST_08  C30  C18  C19  C20    0.00  0.0  0
 2RI  CONST_09  C25  C26  C27  C22    0.00  0.0  0
 2RI  CONST_10  C28  C20  O21  C22    0.00  0.0  0
 2RI  CONST_11  C19  C20  O21  C22  180.00  0.0  0
 2RI  CONST_12  C25  C24  C23  C22    0.00  0.0  0
 2RI  CONST_13  C29  C28  C23  C22  180.00  0.0  0
 2RI  CONST_14  C27  C26  C25  C24    0.00  0.0  0
 2RI  CONST_15  C27  C22  C23  C24    0.00  0.0  0
 2RI  CONST_16  O21  C22  C23  C24  180.00  0.0  0
 2RI  CONST_17  C29  C28  C23  C24    0.00  0.0  0
 2RI  CONST_18  O21  C22  C27  C26  180.00  0.0  0
 2RI  CONST_19  C23  C22  C27  C26    0.00  0.0  0
 2RI  CONST_20  C23  C24  C25  C26    0.00  0.0  0
 2RI  CONST_21  C27  C22  C23  C28  180.00  0.0  0
 2RI  CONST_22  O21  C22  C23  C28    0.00  0.0  0
 2RI  CONST_23  C25  C24  C23  C28  180.00  0.0  0
 2RI  CONST_24  C18  C19  C20  C28    0.00  0.0  0
 2RI  CONST_25  C18  C30  C29  C28    0.00  0.0  0
 2RI  CONST_26  C05  C37  C38  C02    0.00  0.0  0
 2RI  CONST_27  C05  C04  C03  C02    0.00  0.0  0
 2RI  CONST_28  C37  C38  C02  C03    0.00  0.0  0
 2RI  CONST_29  C37  C05  C04  C03    0.00  0.0  0
 2RI  CONST_30  C38  C02  C03  C04    0.00  0.0  0
 2RI  CONST_31  C38  C37  C05  C04    0.00  0.0  0
 2RI  CONST_32  C14  N15  C16  C11    0.00  0.0  0
 2RI  CONST_33  C14  C13  C12  C11    0.00  0.0  0
 2RI  CONST_34  N15  C16  C11  C12    0.00  0.0  0
 2RI  CONST_35  N15  C14  C13  C12    0.00  0.0  0
 2RI  CONST_36  O21  C20  C19  C18  180.00  0.0  0
 2RI  CONST_37  C23  C28  C20  C19  180.00  0.0  0
 2RI  CONST_38  C29  C28  C20  C19    0.00  0.0  0
 2RI  CONST_39  C29  C30  C18  C19    0.00  0.0  0
 2RI  CONST_40  O21  C20  C28  C23    0.00  0.0  0
 2RI  CONST_41  C30  C29  C28  C23  180.00  0.0  0
 2RI  CONST_42  O21  C20  C28  C29  180.00  0.0  0
 2RI  CONST_43  N15  C16  C11  C10  180.00  0.0  0
 2RI  CONST_44  C13  C12  C11  C10  180.00  0.0  0
 2RI  CONST_45  N17  C18  C19  C20  180.00  0.0  0
 2RI  CONST_46  C06  C05  C04  C03  180.00  0.0  0
 2RI  CONST_47  F01  C02  C03  C04  180.00  0.0  0
 2RI  CONST_48  C38  C37  C05  C06  180.00  0.0  0
 2RI  CONST_49  N17  C18  C30  C29  180.00  0.0  0
 2RI  CONST_50  F01  C02  C38  C37  180.00  0.0  0
 2RI  CONST_51  H17  C29  C28  C20  180.00  0.0  0
 2RI  CONST_52  H4   C26  C27  C22  180.00  0.0  0
 2RI  CONST_53  H3   C24  C23  C22  180.00  0.0  0
 2RI  CONST_54  H14  C19  C20  C28  180.00  0.0  0
 2RI  CONST_55  H18  C30  C29  C28  180.00  0.0  0
 2RI  CONST_56  H23  C37  C38  C02  180.00  0.0  0
 2RI  CONST_57  H6   C04  C03  C02  180.00  0.0  0
 2RI  CONST_58  H24  C38  C02  C03  180.00  0.0  0
 2RI  CONST_59  H5   C03  C04  C05  180.00  0.0  0
 2RI  CONST_60  H2   C13  C12  C11  180.00  0.0  0
 2RI  CONST_61  H13  C16  C11  C12  180.00  0.0  0
 2RI  CONST_62  H12  C14  C13  C12  180.00  0.0  0
 2RI  CONST_63  H11  C12  C13  C14  180.00  0.0  0
 2RI  CONST_64  H16  C27  C22  C23  180.00  0.0  0
 2RI  CONST_65  H15  C25  C24  C23  180.00  0.0  0
 2RI  CONST_70  C32  C31  N17  C18    0.00  0.0  0
 2RI  CONST_71  O35  C31  N17  C18  180.00  0.0  0
 2RI  CONST_72  C06  N08  C09  C10  180.00  0.0  0
 2RI  CONST_73  C32  C31  N17  C10  180.00  0.0  0
 2RI  CONST_74  O35  C31  N17  C10    0.00  0.0  0
 2RI  CONST_75  O36  C09  N08  C06    0.00  0.0  0
 2RI  CONST_76  H25  N08  C09  C10    0.00  0.0  0

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
 2RI  chir_01  C10  C09  N17  C11  positiv
 2RI  chir_02  C06  N08  C05  C07  positiv
 2RI  chir_03  C32  O33  C31  C34  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
 2RI  plan-1  C10  0.020
 2RI  plan-1  C13  0.020
 2RI  plan-1  C11  0.020
 2RI  plan-1  C12  0.020
 2RI  plan-1  C14  0.020
 2RI  plan-1  C16  0.020
 2RI  plan-1  N15  0.020
 2RI  plan-1  H2   0.020
 2RI  plan-1  H11  0.020
 2RI  plan-1  H12  0.020
 2RI  plan-1  H13  0.020
 2RI  plan-2  C02  0.020
 2RI  plan-2  C03  0.020
 2RI  plan-2  C04  0.020
 2RI  plan-2  C05  0.020
 2RI  plan-2  C06  0.020
 2RI  plan-2  C37  0.020
 2RI  plan-2  C38  0.020
 2RI  plan-2  H5   0.020
 2RI  plan-2  H6   0.020
 2RI  plan-2  H23  0.020
 2RI  plan-2  H24  0.020
 2RI  plan-2  F01  0.020
 2RI  plan-3  C20  0.020
 2RI  plan-3  C22  0.020
 2RI  plan-3  C24  0.020
 2RI  plan-3  C26  0.020
 2RI  plan-3  C28  0.020
 2RI  plan-3  C18  0.020
 2RI  plan-3  C19  0.020
 2RI  plan-3  C23  0.020
 2RI  plan-3  C25  0.020
 2RI  plan-3  C27  0.020
 2RI  plan-3  C29  0.020
 2RI  plan-3  C30  0.020
 2RI  plan-3  N17  0.020
 2RI  plan-3  O21  0.020
 2RI  plan-3  H3   0.020
 2RI  plan-3  H4   0.020
 2RI  plan-3  H14  0.020
 2RI  plan-3  H15  0.020
 2RI  plan-3  H16  0.020
 2RI  plan-3  H17  0.020
 2RI  plan-3  H18  0.020
 2RI  plan-4  C10  0.020
 2RI  plan-4  C06  0.020
 2RI  plan-4  C09  0.020
 2RI  plan-4  N08  0.020
 2RI  plan-4  O36  0.020
 2RI  plan-4  H25  0.020
 2RI  plan-5  C10  0.020
 2RI  plan-5  C18  0.020
 2RI  plan-5  C32  0.020
 2RI  plan-5  N17  0.020
 2RI  plan-5  C31  0.020
 2RI  plan-5  O35  0.020

