# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 23:02:15 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C1CCN(CC1)c2ccc3[nH]c(nc3n2)C(=O)c4ccnc(c4)c5cncc6ccccc56
#
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
 0RS  0RS  {5-[4-(dimethylamino)piperidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl}[2-(isoquinolin-4-yl)pyridin-4-yl]methanone  ligand  63  36  .  2022-07-22  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_0RS
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
 0RS  C1   C  CH3   0  -0.531   -9.7840  -2.2415  -0.7852
 0RS  C2   C  CH3   0  -0.531   -8.5364  -3.7625   0.5270
 0RS  C3   C  CH1   0  -0.028   -7.4577  -1.7768  -0.3330
 0RS  O1   O  O     0  -0.366    1.9165   3.4558   0.3312
 0RS  C11  C  CR56  0   0.241   -2.0774   2.7371  -0.0624
 0RS  C12  C  CR5   0   0.357   -0.0210   2.1730   0.3708
 0RS  C13  C  CR56  0   0.273   -1.9682   1.3594   0.1660
 0RS  C14  C  C     0   0.292    1.4264   2.3649   0.5366
 0RS  C15  C  CR6   0   0.093    2.2804   1.2053   0.9169
 0RS  C16  C  CR16  0  -0.331    1.8708   0.2018   1.7856
 0RS  C17  C  CR16  0  -0.068    2.7780  -0.8011   2.0964
 0RS  C18  C  CR6   0   0.180    4.4082   0.1051   0.7794
 0RS  C19  C  CR16  0  -0.343    3.5751   1.1572   0.4128
 0RS  C20  C  CR6   0  -0.045    5.7985   0.0490   0.2809
 0RS  C21  C  CR16  0  -0.113    6.5756   1.1778   0.3683
 0RS  C22  C  CR16  0  -0.087    8.4074   0.1837  -0.5325
 0RS  C23  C  CR66  0  -0.011    7.7270  -1.0444  -0.6942
 0RS  C24  C  CR16  0  -0.297    8.3662  -2.1636  -1.2713
 0RS  C25  C  CR16  0  -0.258    7.6778  -3.3312  -1.4462
 0RS  C26  C  CR16  0  -0.236    6.3260  -3.4128  -1.0538
 0RS  C27  C  CR16  0  -0.326    5.6860  -2.3448  -0.4836
 0RS  C28  C  CR66  0   0.223    6.3750  -1.1263  -0.2799
 0RS  N1   N  NT    0  -0.414   -8.6970  -2.3653   0.1683
 0RS  C4   C  CH2   0  -0.460   -7.6277  -0.2958  -0.6655
 0RS  C5   C  CH2   0  -0.301   -6.3248   0.3255  -1.1401
 0RS  N2   N  NT    0  -0.500   -5.2570   0.1558  -0.1672
 0RS  C6   C  CH2   0  -0.290   -5.0373  -1.2339   0.1841
 0RS  C7   C  CH2   0  -0.465   -6.3197  -1.8873   0.6793
 0RS  C8   C  CR6   0   0.498   -4.1783   1.0084  -0.1675
 0RS  C9   C  CR16  0  -0.377   -4.3744   2.4086  -0.4055
 0RS  C10  C  CR16  0  -0.193   -3.3258   3.2871  -0.3574
 0RS  N3   N  NR15  0  -0.673   -0.8195   3.2275   0.0773
 0RS  N4   N  N     0  -0.456   -0.6762   1.0347   0.4305
 0RS  N5   N  N     0  -0.496   -2.9896   0.5035   0.1088
 0RS  N6   N  N     0  -0.409    4.0066  -0.8587   1.6067
 0RS  N7   N  N     0  -0.405    7.8611   1.2564  -0.0299
 0RS  H1   H  HCH3  0   0.235  -10.6658  -2.7528  -0.3988
 0RS  H2   H  HCH3  0   0.237  -10.0660  -1.2021  -0.9435
 0RS  H3   H  HCH3  0   0.191   -9.5475  -2.6801  -1.7678
 0RS  H4   H  HCH3  0   0.238   -7.8496  -3.8856   1.3621
 0RS  H5   H  HCH3  0   0.236   -9.4973  -4.1695   0.8422
 0RS  H6   H  HCH3  0   0.190   -8.1689  -4.3840  -0.3053
 0RS  H7   H  HCH1  0   0.181   -7.1419  -2.2969  -1.2601
 0RS  H8   H  HCR6  0   0.281    0.8839   0.1888   2.2216
 0RS  H9   H  HCR6  0   0.275    2.4913  -1.5960   2.7751
 0RS  H10  H  HCR6  0   0.286    3.9266   1.9140  -0.2756
 0RS  H11  H  HCR6  0   0.269    6.1644   2.0832   0.8014
 0RS  H12  H  HCR6  0   0.272    9.4454   0.2546  -0.8457
 0RS  H13  H  HCR6  0   0.264    9.4020  -2.0786  -1.5766
 0RS  H14  H  HCR6  0   0.267    8.1603  -4.1914  -1.8902
 0RS  H15  H  HCR6  0   0.269    5.7850  -4.3374  -1.2082
 0RS  H16  H  HCR6  0   0.259    4.6505  -2.4406  -0.1926
 0RS  H18  H  HCH2  0   0.248   -8.3581  -0.1426  -1.4603
 0RS  H19  H  HCH2  0   0.227   -7.9924   0.2360   0.2186
 0RS  H20  H  HCH2  0   0.225   -6.0314  -0.1322  -2.0957
 0RS  H21  H  HCH2  0   0.261   -6.4985   1.3795  -1.3391
 0RS  H22  H  HCH2  0   0.215   -4.6407  -1.7956  -0.6742
 0RS  H23  H  HCH2  0   0.257   -4.2856  -1.2904   0.9675
 0RS  H24  H  HCH2  0   0.224   -6.6308  -1.4213   1.6196
 0RS  H25  H  HCH2  0   0.246   -6.0757  -2.9268   0.9004
 0RS  H26  H  HCR6  0   0.283   -5.3631   2.7964  -0.5987
 0RS  H27  H  HCR6  0   0.287   -3.4734   4.3453  -0.5241
 0RS  H28  H  HNR5  0   0.430   -0.5231   4.1874  -0.0213

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
 0RS  N7   C22  aromatic  1.304  0.020  1.304
 0RS  N7   C21  aromatic  1.348  0.020  1.348
 0RS  C22  C23  aromatic  1.413  0.020  1.413
 0RS  C21  C20  aromatic  1.373  0.020  1.373
 0RS  C23  C24  aromatic  1.412  0.020  1.412
 0RS  C23  C28  aromatic  1.416  0.020  1.416
 0RS  C24  C25  aromatic  1.367  0.020  1.367
 0RS  C20  C28  aromatic  1.424  0.020  1.424
 0RS  C20  C18  single    1.478  0.020  1.478
 0RS  C28  C27  aromatic  1.415  0.020  1.415
 0RS  N6   C18  aromatic  1.332  0.020  1.332
 0RS  N6   C17  aromatic  1.324  0.020  1.324
 0RS  C25  C26  aromatic  1.410  0.020  1.410
 0RS  C18  C19  aromatic  1.391  0.020  1.391
 0RS  C17  C16  aromatic  1.388  0.020  1.388
 0RS  C27  C26  aromatic  1.369  0.020  1.369
 0RS  C19  C15  aromatic  1.390  0.020  1.390
 0RS  C16  C15  aromatic  1.389  0.020  1.389
 0RS  C15  C14  single    1.490  0.020  1.490
 0RS  C14  C12  single    1.470  0.020  1.470
 0RS  C14  O1   double    1.213  0.020  1.213
 0RS  N3   C12  aromatic  1.355  0.020  1.355
 0RS  N3   C11  aromatic  1.357  0.020  1.357
 0RS  C12  N4   aromatic  1.315  0.020  1.315
 0RS  C10  C11  aromatic  1.396  0.020  1.396
 0RS  C10  C9   aromatic  1.369  0.020  1.369
 0RS  C11  C13  aromatic  1.401  0.020  1.401
 0RS  N4   C13  aromatic  1.358  0.020  1.358
 0RS  C9   C8   aromatic  1.434  0.020  1.434
 0RS  C13  N5   aromatic  1.334  0.020  1.334
 0RS  C8   N5   aromatic  1.321  0.020  1.321
 0RS  C8   N2   single    1.375  0.020  1.375
 0RS  N2   C6   single    1.450  0.020  1.450
 0RS  N2   C5   single    1.455  0.020  1.455
 0RS  C6   C7   single    1.522  0.020  1.522
 0RS  C7   C3   single    1.527  0.020  1.527
 0RS  C5   C4   single    1.519  0.020  1.519
 0RS  C2   N1   single    1.451  0.020  1.451
 0RS  C4   C3   single    1.527  0.020  1.527
 0RS  C3   N1   single    1.461  0.020  1.461
 0RS  N1   C1   single    1.451  0.020  1.451
 0RS  C1   H1   single    0.970  0.020  1.090
 0RS  C1   H2   single    0.970  0.020  1.090
 0RS  C1   H3   single    0.970  0.020  1.090
 0RS  C2   H4   single    0.970  0.020  1.090
 0RS  C2   H5   single    0.970  0.020  1.090
 0RS  C2   H6   single    0.970  0.020  1.090
 0RS  C3   H7   single    0.970  0.020  1.090
 0RS  C16  H8   single    0.930  0.020  1.080
 0RS  C17  H9   single    0.930  0.020  1.080
 0RS  C19  H10  single    0.930  0.020  1.080
 0RS  C21  H11  single    0.930  0.020  1.080
 0RS  C22  H12  single    0.930  0.020  1.080
 0RS  C24  H13  single    0.930  0.020  1.080
 0RS  C25  H14  single    0.930  0.020  1.080
 0RS  C26  H15  single    0.930  0.020  1.080
 0RS  C27  H16  single    0.930  0.020  1.080
 0RS  C4   H18  single    0.970  0.020  1.090
 0RS  C4   H19  single    0.970  0.020  1.090
 0RS  C5   H20  single    0.970  0.020  1.090
 0RS  C5   H21  single    0.970  0.020  1.090
 0RS  C6   H22  single    0.970  0.020  1.090
 0RS  C6   H23  single    0.970  0.020  1.090
 0RS  C7   H24  single    0.970  0.020  1.090
 0RS  C7   H25  single    0.970  0.020  1.090
 0RS  C9   H26  single    0.930  0.020  1.080
 0RS  C10  H27  single    0.930  0.020  1.080
 0RS  N3   H28  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
 0RS  H3   C1   H2   107.82  3.000
 0RS  H3   C1   H1   107.64  3.000
 0RS  H2   C1   H1   106.85  3.000
 0RS  H3   C1   N1   113.03  3.000
 0RS  H2   C1   N1   111.78  3.000
 0RS  H1   C1   N1   109.45  3.000
 0RS  H6   C2   H5   107.57  3.000
 0RS  H6   C2   H4   107.78  3.000
 0RS  H5   C2   H4   106.99  3.000
 0RS  H6   C2   N1   113.16  3.000
 0RS  H5   C2   N1   109.47  3.000
 0RS  H4   C2   N1   111.62  3.000
 0RS  H7   C3   C7   107.94  3.000
 0RS  H7   C3   C4   107.72  3.000
 0RS  C7   C3   C4   107.30  3.000
 0RS  H7   C3   N1   109.85  3.000
 0RS  C4   C3   N1   111.78  3.000
 0RS  C7   C3   N1   112.06  3.000
 0RS  N3   C11  C10  135.09  3.000
 0RS  C10  C11  C13  119.46  3.000
 0RS  N3   C11  C13  105.45  3.000
 0RS  N4   C12  N3   112.96  3.000
 0RS  N4   C12  C14  126.79  3.000
 0RS  N3   C12  C14  120.21  3.000
 0RS  N5   C13  N4   125.69  3.000
 0RS  N5   C13  C11  124.36  3.000
 0RS  N4   C13  C11  109.94  3.000
 0RS  C15  C14  C12  119.46  3.000
 0RS  C12  C14  O1   119.75  3.000
 0RS  C15  C14  O1   120.77  3.000
 0RS  C19  C15  C16  118.46  3.000
 0RS  C16  C15  C14  123.58  3.000
 0RS  C19  C15  C14  117.92  3.000
 0RS  H8   C16  C17  119.91  3.000
 0RS  H8   C16  C15  122.08  3.000
 0RS  C17  C16  C15  118.00  3.000
 0RS  H9   C17  N6   116.44  3.000
 0RS  H9   C17  C16  119.83  3.000
 0RS  N6   C17  C16  123.73  3.000
 0RS  N6   C18  C20  117.74  3.000
 0RS  N6   C18  C19  122.03  3.000
 0RS  C20  C18  C19  120.21  3.000
 0RS  H10  C19  C18  120.15  3.000
 0RS  H10  C19  C15  120.61  3.000
 0RS  C18  C19  C15  119.23  3.000
 0RS  C28  C20  C21  118.31  3.000
 0RS  C28  C20  C18  123.02  3.000
 0RS  C21  C20  C18  118.67  3.000
 0RS  H11  C21  N7   115.52  3.000
 0RS  H11  C21  C20  119.80  3.000
 0RS  N7   C21  C20  124.67  3.000
 0RS  H12  C22  N7   117.23  3.000
 0RS  H12  C22  C23  118.92  3.000
 0RS  N7   C22  C23  123.85  3.000
 0RS  C28  C23  C24  120.38  3.000
 0RS  C28  C23  C22  118.45  3.000
 0RS  C24  C23  C22  121.17  3.000
 0RS  H13  C24  C25  120.84  3.000
 0RS  H13  C24  C23  119.06  3.000
 0RS  C25  C24  C23  120.10  3.000
 0RS  H14  C25  C26  119.73  3.000
 0RS  H14  C25  C24  120.48  3.000
 0RS  C26  C25  C24  119.79  3.000
 0RS  H15  C26  C27  119.47  3.000
 0RS  H15  C26  C25  119.28  3.000
 0RS  C27  C26  C25  121.25  3.000
 0RS  H16  C27  C28  120.31  3.000
 0RS  H16  C27  C26  119.42  3.000
 0RS  C28  C27  C26  120.27  3.000
 0RS  C27  C28  C23  118.21  3.000
 0RS  C27  C28  C20  124.78  3.000
 0RS  C23  C28  C20  116.99  3.000
 0RS  C3   N1   C2   112.26  3.000
 0RS  C3   N1   C1   112.06  3.000
 0RS  C2   N1   C1   109.11  3.000
 0RS  H19  C4   H18  107.31  3.000
 0RS  H19  C4   C5   109.84  3.000
 0RS  H18  C4   C5   106.81  3.000
 0RS  H19  C4   C3   109.41  3.000
 0RS  H18  C4   C3   111.68  3.000
 0RS  C5   C4   C3   111.66  3.000
 0RS  H21  C5   H20  106.70  3.000
 0RS  H21  C5   N2   110.67  3.000
 0RS  H20  C5   N2   109.68  3.000
 0RS  H21  C5   C4   108.47  3.000
 0RS  H20  C5   C4   109.28  3.000
 0RS  N2   C5   C4   111.89  3.000
 0RS  C8   N2   C6   118.39  3.000
 0RS  C6   N2   C5   112.65  3.000
 0RS  C8   N2   C5   120.23  3.000
 0RS  H23  C6   H22  106.65  3.000
 0RS  H23  C6   C7   109.01  3.000
 0RS  H22  C6   C7   109.79  3.000
 0RS  H23  C6   N2   109.21  3.000
 0RS  H22  C6   N2   110.80  3.000
 0RS  C7   C6   N2   111.26  3.000
 0RS  H25  C7   H24  107.18  3.000
 0RS  H25  C7   C6   106.66  3.000
 0RS  H24  C7   C6   109.65  3.000
 0RS  H25  C7   C3   111.73  3.000
 0RS  H24  C7   C3   109.07  3.000
 0RS  C6   C7   C3   112.40  3.000
 0RS  N5   C8   C9   122.09  3.000
 0RS  N5   C8   N2   117.97  3.000
 0RS  C9   C8   N2   119.89  3.000
 0RS  H26  C9   C10  118.52  3.000
 0RS  H26  C9   C8   120.38  3.000
 0RS  C10  C9   C8   121.07  3.000
 0RS  H27  C10  C9   121.20  3.000
 0RS  H27  C10  C11  122.71  3.000
 0RS  C9   C10  C11  116.09  3.000
 0RS  H28  N3   C12  126.03  3.000
 0RS  H28  N3   C11  127.28  3.000
 0RS  C12  N3   C11  106.69  3.000
 0RS  C13  N4   C12  104.96  3.000
 0RS  C8   N5   C13  116.93  3.000
 0RS  C18  N6   C17  118.56  3.000
 0RS  C22  N7   C21  117.72  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
 0RS  CONST_01  N4   C12  N3   C11     0.00   0.0  0
 0RS  CONST_02  C8   C9   C10  C11     0.00   0.0  0
 0RS  CONST_03  C12  N4   C13  C11     0.00   0.0  0
 0RS  CONST_04  C8   N5   C13  C11     0.00   0.0  0
 0RS  CONST_05  C10  C11  N3   C12   180.00   0.0  0
 0RS  CONST_06  C13  C11  N3   C12     0.00   0.0  0
 0RS  CONST_07  N5   C13  N4   C12   180.00   0.0  0
 0RS  CONST_08  C9   C10  C11  C13     0.00   0.0  0
 0RS  CONST_09  N3   C12  N4   C13     0.00   0.0  0
 0RS  CONST_10  C9   C8   N5   C13     0.00   0.0  0
 0RS  CONST_11  C20  C18  C19  C15   180.00   0.0  0
 0RS  CONST_12  N6   C18  C19  C15     0.00   0.0  0
 0RS  CONST_13  N6   C17  C16  C15     0.00   0.0  0
 0RS  CONST_14  C18  N6   C17  C16     0.00   0.0  0
 0RS  CONST_15  C18  C19  C15  C16     0.00   0.0  0
 0RS  CONST_16  C20  C18  N6   C17   180.00   0.0  0
 0RS  CONST_17  C19  C18  N6   C17     0.00   0.0  0
 0RS  CONST_18  C19  C15  C16  C17     0.00   0.0  0
 0RS  CONST_19  N7   C21  C20  C18   180.00   0.0  0
 0RS  CONST_20  C23  C28  C20  C18   180.00   0.0  0
 0RS  CONST_21  C27  C28  C20  C18     0.00   0.0  0
 0RS  CONST_24  C22  N7   C21  C20     0.00   0.0  0
 0RS  CONST_25  C22  C23  C28  C20     0.00   0.0  0
 0RS  CONST_26  C24  C23  C28  C20   180.00   0.0  0
 0RS  CONST_27  C26  C27  C28  C20   180.00   0.0  0
 0RS  CONST_28  C23  C22  N7   C21     0.00   0.0  0
 0RS  CONST_29  C23  C28  C20  C21     0.00   0.0  0
 0RS  CONST_30  C27  C28  C20  C21   180.00   0.0  0
 0RS  CONST_32  C25  C24  C23  C22   180.00   0.0  0
 0RS  CONST_33  C27  C28  C23  C22   180.00   0.0  0
 0RS  CONST_34  C26  C25  C24  C23     0.00   0.0  0
 0RS  CONST_35  C26  C27  C28  C23     0.00   0.0  0
 0RS  CONST_36  N7   C22  C23  C24   180.00   0.0  0
 0RS  CONST_37  C27  C28  C23  C24     0.00   0.0  0
 0RS  CONST_38  C27  C26  C25  C24     0.00   0.0  0
 0RS  CONST_39  C28  C23  C24  C25     0.00   0.0  0
 0RS  CONST_40  C28  C27  C26  C25     0.00   0.0  0
 0RS  CONST_41  N7   C22  C23  C28     0.00   0.0  0
 0RS  CONST_42  N7   C21  C20  C28     0.00   0.0  0
 0RS  CONST_44  N4   C13  N5   C8    180.00   0.0  0
 0RS  CONST_45  N3   C11  C10  C9    180.00   0.0  0
 0RS  CONST_46  N4   C13  C11  C10   180.00   0.0  0
 0RS  CONST_47  N5   C13  C11  C10     0.00   0.0  0
 0RS  CONST_48  N5   C8   C9   C10     0.00   0.0  0
 0RS  CONST_49  N4   C13  C11  N3      0.00   0.0  0
 0RS  CONST_50  N5   C13  C11  N3    180.00   0.0  0
 0RS  CONST_51  N2   C8   N5   C13   180.00   0.0  0
 0RS  CONST_52  C10  C9   C8   N2    180.00   0.0  0
 0RS  CONST_53  C14  C12  N3   C11   180.00   0.0  0
 0RS  CONST_54  C14  C12  N4   C13   180.00   0.0  0
 0RS  CONST_55  C18  C19  C15  C14   180.00   0.0  0
 0RS  CONST_56  C17  C16  C15  C14   180.00   0.0  0
 0RS  CONST_57  H26  C9   C10  C11   180.00   0.0  0
 0RS  CONST_58  H28  N3   C11  C13   180.00   0.0  0
 0RS  CONST_59  H27  C10  C11  C13   180.00   0.0  0
 0RS  CONST_60  H9   C17  C16  C15   180.00   0.0  0
 0RS  CONST_61  H10  C19  C15  C16   180.00   0.0  0
 0RS  CONST_62  H11  C21  C20  C18     0.00   0.0  0
 0RS  CONST_63  H8   C16  C15  C19   180.00   0.0  0
 0RS  CONST_64  H16  C27  C28  C20     0.00   0.0  0
 0RS  CONST_65  H12  C22  N7   C21   180.00   0.0  0
 0RS  CONST_66  H13  C24  C23  C22     0.00   0.0  0
 0RS  CONST_67  H14  C25  C24  C23   180.00   0.0  0
 0RS  CONST_68  H15  C26  C25  C24   180.00   0.0  0
 0RS  Var_01    N2   C6   C7   C3     56.07  30.0  1
 0RS  Var_02    N2   C5   C4   C3    -56.33  30.0  1
 0RS  Var_03    C8   N2   C5   C4   -157.12  30.0  1
 0RS  Var_04    C9   C8   N2   C5     39.71  30.0  2
 0RS  Var_05    C7   C6   N2   C5    -55.24  30.0  1
 0RS  Var_06    C19  C15  C14  C12   146.51  30.0  2
 0RS  Var_07    N3   C12  C14  C15   177.37  30.0  2
 0RS  Var_08    H4   C2   N1   C3     64.82  30.0  3
 0RS  Var_09    H1   C1   N1   C3    176.13  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
 0RS  chir_01  C3  C7  C4  N1  positiv

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
 0RS  plan-1  C14  0.020
 0RS  plan-1  C15  0.020
 0RS  plan-1  C16  0.020
 0RS  plan-1  C17  0.020
 0RS  plan-1  C18  0.020
 0RS  plan-1  C19  0.020
 0RS  plan-1  C20  0.020
 0RS  plan-1  N6   0.020
 0RS  plan-1  H8   0.020
 0RS  plan-1  H9   0.020
 0RS  plan-1  H10  0.020
 0RS  plan-2  C11  0.020
 0RS  plan-2  C12  0.020
 0RS  plan-2  C13  0.020
 0RS  plan-2  C14  0.020
 0RS  plan-2  N2   0.020
 0RS  plan-2  C8   0.020
 0RS  plan-2  C9   0.020
 0RS  plan-2  C10  0.020
 0RS  plan-2  N3   0.020
 0RS  plan-2  N4   0.020
 0RS  plan-2  N5   0.020
 0RS  plan-2  H26  0.020
 0RS  plan-2  H27  0.020
 0RS  plan-2  H28  0.020
 0RS  plan-3  C18  0.020
 0RS  plan-3  C20  0.020
 0RS  plan-3  C21  0.020
 0RS  plan-3  C22  0.020
 0RS  plan-3  C23  0.020
 0RS  plan-3  C24  0.020
 0RS  plan-3  C25  0.020
 0RS  plan-3  C26  0.020
 0RS  plan-3  C27  0.020
 0RS  plan-3  C28  0.020
 0RS  plan-3  N7   0.020
 0RS  plan-3  H11  0.020
 0RS  plan-3  H12  0.020
 0RS  plan-3  H13  0.020
 0RS  plan-3  H14  0.020
 0RS  plan-3  H15  0.020
 0RS  plan-3  H16  0.020
 0RS  plan-4  O1   0.020
 0RS  plan-4  C12  0.020
 0RS  plan-4  C14  0.020
 0RS  plan-4  C15  0.020

