# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu May 21 02:54:16 2020
#   Inital geometry file: a 197 line input string
#   Ligand name: (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1ccc2OC3(CCC3)C[C@H](NC[C@@H](O)[C@@H]4Cc5cccc(CCCC[N@@]6C=C(C=CC6=O)C(=O)N4)c5)c2c1
#
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
 1R6  1R6  (12S)-12-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione  ligand  82  41  .  2022-09-22  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1R6
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
 1R6  C2   C  C      0  -0.458  -4.4390   2.9824   0.7302
 1R6  C3   C  C      0  -0.452  -5.4122   4.0492   0.1917
 1R6  C4   C  C      0  -0.454  -5.4577   3.2791  -1.1425
 1R6  C1   C  C      0   0.222  -4.8632   2.0540  -0.4319
 1R6  C19  C  C      0  -0.496  -3.7945   1.2285  -1.1048
 1R6  O1   O  O      0  -0.501  -5.9501   1.2201  -0.0379
 1R6  C21  C  CR66   0   0.348  -5.6435   0.0590   0.5848
 1R6  C22  C  CR16   0  -0.348  -6.6906  -0.6123   1.2106
 1R6  C23  C  CR16   0  -0.314  -6.4630  -1.8216   1.8446
 1R6  C24  C  CR6    0   0.127  -5.1897  -2.3851   1.8792
 1R6  C26  C  CH2    0  -0.502  -4.9463  -3.7242   2.5207
 1R6  C27  C  CH3    0  -0.654  -4.9519  -4.8599   1.4986
 1R6  C25  C  CR16   0  -0.361  -4.1586  -1.6970   1.2504
 1R6  C20  C  CR66   0  -0.011  -4.3560  -0.4835   0.5967
 1R6  C18  C  CR16   0  -0.078  -3.2164   0.2327  -0.0954
 1R6  N2   N  NH1    0  -0.600  -2.2749  -0.7278  -0.6347
 1R6  C17  C  CH2    0  -0.272  -1.0887  -0.1427  -1.2224
 1R6  C16  C  CH1    0   0.038  -0.0876  -1.2331  -1.5893
 1R6  O2   O  OH1    0  -0.659  -0.6616  -2.1783  -2.4667
 1R6  C12  C  CH1    0  -0.145   1.2043  -0.6485  -2.1874
 1R6  C11  C  CH2    0  -0.496   2.2114  -1.7232  -2.6472
 1R6  C9   C  CR6    0   0.124   2.8266  -2.4904  -1.5086
 1R6  C10  C  CR16   0  -0.397   4.0093  -2.0468  -0.9210
 1R6  C8   C  CR16   0  -0.321   2.2062  -3.6221  -0.9775
 1R6  C7   C  CR16   0  -0.221   2.7514  -4.2662   0.1220
 1R6  C6   C  CR16   0  -0.339   3.9110  -3.7836   0.7172
 1R6  C5   C  CR6    0   0.155   4.5575  -2.6641   0.2045
 1R6  C13  C  CH2    0  -0.514   5.7895  -2.1102   0.8709
 1R6  C14  C  CH2    0  -0.441   5.5890  -0.6945   1.4564
 1R6  C15  C  CH2    0  -0.542   6.3554   0.3788   0.6855
 1R6  C34  C  CH2   -1  -0.271   6.1153   1.8030   1.1531
 1R6  N3   N  NR6    0  -0.528   4.7812   2.3566   0.8616
 1R6  C33  C  CR16   0   0.079   3.9359   1.7474   0.0105
 1R6  C32  C  CR6    0   0.577   4.4760   3.5857   1.4555
 1R6  O4   O  O      0  -0.503   5.2744   4.1148   2.2192
 1R6  C31  C  CR16   0  -0.460   3.2051   4.1478   1.0795
 1R6  C30  C  CR16   0  -0.112   2.3757   3.5300   0.2044
 1R6  C29  C  CR6    0  -0.196   2.7262   2.2698  -0.3383
 1R6  C28  C  C      0   0.518   1.8479   1.5918  -1.3256
 1R6  O3   O  O      0  -0.481   1.1927   2.2328  -2.1343
 1R6  N1   N  NH1    0  -0.646   1.8454   0.2464  -1.2494
 1R6  H1   H  H      0   0.236  -3.3973   3.2926   0.6286
 1R6  H2   H  H      0   0.246  -4.5927   2.6121   1.7450
 1R6  H3   H  H      0   0.234  -6.3697   4.0409   0.7124
 1R6  H4   H  H      0   0.234  -5.0490   5.0754   0.1567
 1R6  H5   H  H      0   0.243  -6.4247   3.1378  -1.6268
 1R6  H6   H  H      0   0.240  -4.7584   3.6848  -1.8748
 1R6  H7   H  H      0   0.242  -4.2147   0.6934  -1.9641
 1R6  H8   H  H      0   0.246  -3.0133   1.8884  -1.4868
 1R6  H9   H  HCR6   0   0.253  -7.6841  -0.1809   1.1923
 1R6  H10  H  HCR6   0   0.244  -7.2909  -2.3308   2.3248
 1R6  H11  H  HCH2   0   0.235  -3.9882  -3.7158   3.0464
 1R6  H12  H  HCH2   0   0.235  -5.7126  -3.9119   3.2761
 1R6  H13  H  HCH3   0   0.223  -5.9043  -4.9031   0.9682
 1R6  H14  H  HCH3   0   0.224  -4.1638  -4.7224   0.7570
 1R6  H15  H  HCH3   0   0.228  -4.7931  -5.8254   1.9807
 1R6  H16  H  HCR6   0   0.240  -3.1590  -2.1166   1.2530
 1R6  H17  H  HCR6   0   0.249  -2.6709   0.8139   0.6613
 1R6  H18  H  HNH1   0   0.339  -2.7439  -1.3151  -1.3145
 1R6  H20  H  HCH2   0   0.200  -1.2918   0.4721  -2.1137
 1R6  H21  H  HCH2   0   0.230  -0.6375   0.5221  -0.4826
 1R6  H22  H  HCH1   0   0.230   0.1571  -1.7886  -0.6781
 1R6  H23  H  HOH1   0   0.447  -0.9048  -1.7295  -3.2849
 1R6  H24  H  HCH1   0   0.262   0.9350  -0.0564  -3.0664
 1R6  H25  H  HCH2   0   0.259   1.7090  -2.3999  -3.3384
 1R6  H26  H  HCH2   0   0.260   2.9928  -1.2149  -3.2158
 1R6  H27  H  HCR6   0   0.249   4.5213  -1.1972  -1.3645
 1R6  H28  H  HCR6   0   0.251   1.2962  -3.9977  -1.4292
 1R6  H29  H  HCR6   0   0.253   2.2663  -5.1463   0.5248
 1R6  H30  H  HCR6   0   0.248   4.3162  -4.2868   1.5873
 1R6  H31  H  HCH2   0   0.257   6.0984  -2.7935   1.6631
 1R6  H32  H  HCH2   0   0.252   6.6161  -2.0937   0.1541
 1R6  H33  H  HCH2   0   0.237   4.5205  -0.4645   1.4926
 1R6  H34  H  HCH2   0   0.253   5.9244  -0.6738   2.4952
 1R6  H35  H  HCH2   0   0.280   7.4254   0.2051   0.8223
 1R6  H36  H  HCH2   0   0.245   6.2015   0.2815  -0.3932
 1R6  H37  H  HCH2   0   0.262   6.2615   1.8587   2.2315
 1R6  H38  H  HCH2   0   0.274   6.8524   2.4660   0.6974
 1R6  H39  H  HCR6   0   0.287   4.2833   0.8246  -0.4262
 1R6  H40  H  HCR6   0   0.277   2.9472   5.1028   1.5159
 1R6  H41  H  HCR6   0   0.278   1.4357   3.9905  -0.0720
 1R6  H42  H  HNH1   0   0.403   2.2611  -0.1811  -0.4364

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
 1R6  C15  C14  single    1.528  0.020  1.528
 1R6  C15  C34  single    1.518  0.020  1.518
 1R6  C13  C14  single    1.545  0.020  1.545
 1R6  C13  C5   single    1.506  0.020  1.506
 1R6  C34  N3   single    1.473  0.020  1.473
 1R6  O4   C32  double    1.225  0.020  1.225
 1R6  C10  C5   aromatic  1.396  0.020  1.396
 1R6  C10  C9   aromatic  1.393  0.020  1.393
 1R6  C5   C6   single    1.391  0.020  1.391
 1R6  N3   C32  single    1.399  0.020  1.399
 1R6  N3   C33  single    1.345  0.020  1.345
 1R6  C32  C31  single    1.440  0.020  1.440
 1R6  C33  C29  double    1.363  0.020  1.363
 1R6  C11  C9   single    1.504  0.020  1.504
 1R6  C11  C12  single    1.543  0.020  1.543
 1R6  C9   C8   single    1.396  0.020  1.396
 1R6  C31  C30  double    1.355  0.020  1.355
 1R6  C16  O2   single    1.412  0.020  1.412
 1R6  C16  C12  single    1.539  0.020  1.539
 1R6  C16  C17  single    1.525  0.020  1.525
 1R6  C6   C7   aromatic  1.390  0.020  1.390
 1R6  N1   C12  single    1.446  0.020  1.446
 1R6  N1   C28  single    1.348  0.020  1.348
 1R6  N2   C17  single    1.447  0.020  1.447
 1R6  N2   C18  single    1.449  0.020  1.449
 1R6  C29  C30  single    1.416  0.020  1.416
 1R6  C29  C28  single    1.485  0.020  1.485
 1R6  C8   C7   aromatic  1.386  0.020  1.386
 1R6  C28  O3   double    1.222  0.020  1.222
 1R6  C18  C19  single    1.531  0.020  1.531
 1R6  C18  C20  single    1.513  0.020  1.513
 1R6  C19  C1   single    1.509  0.020  1.509
 1R6  C3   C2   single    1.541  0.020  1.541
 1R6  C3   C4   single    1.541  0.020  1.541
 1R6  C2   C1   single    1.547  0.020  1.547
 1R6  C4   C1   single    1.536  0.020  1.536
 1R6  C1   O1   single    1.425  0.020  1.425
 1R6  C20  C25  aromatic  1.392  0.020  1.392
 1R6  C20  C21  aromatic  1.397  0.020  1.397
 1R6  C25  C24  aromatic  1.390  0.020  1.390
 1R6  O1   C21  single    1.353  0.020  1.353
 1R6  C27  C26  single    1.528  0.020  1.528
 1R6  C21  C22  aromatic  1.392  0.020  1.392
 1R6  C24  C26  single    1.505  0.020  1.505
 1R6  C24  C23  aromatic  1.393  0.020  1.393
 1R6  C22  C23  aromatic  1.384  0.020  1.384
 1R6  C2   H1   single    0.970  0.020  1.090
 1R6  C2   H2   single    0.970  0.020  1.090
 1R6  C3   H3   single    0.970  0.020  1.090
 1R6  C3   H4   single    0.970  0.020  1.090
 1R6  C4   H5   single    0.970  0.020  1.090
 1R6  C4   H6   single    0.970  0.020  1.090
 1R6  C19  H7   single    0.970  0.020  1.090
 1R6  C19  H8   single    0.970  0.020  1.090
 1R6  C22  H9   single    0.930  0.020  1.080
 1R6  C23  H10  single    0.930  0.020  1.080
 1R6  C26  H11  single    0.970  0.020  1.090
 1R6  C26  H12  single    0.970  0.020  1.090
 1R6  C27  H13  single    0.970  0.020  1.090
 1R6  C27  H14  single    0.970  0.020  1.090
 1R6  C27  H15  single    0.970  0.020  1.090
 1R6  C25  H16  single    0.930  0.020  1.080
 1R6  C18  H17  single    0.970  0.020  1.090
 1R6  N2   H18  single    0.890  0.020  1.040
 1R6  C17  H20  single    0.970  0.020  1.090
 1R6  C17  H21  single    0.970  0.020  1.090
 1R6  C16  H22  single    0.970  0.020  1.090
 1R6  O2   H23  single    0.850  0.020  0.980
 1R6  C12  H24  single    0.970  0.020  1.090
 1R6  C11  H25  single    0.970  0.020  1.090
 1R6  C11  H26  single    0.970  0.020  1.090
 1R6  C10  H27  single    0.930  0.020  1.080
 1R6  C8   H28  single    0.930  0.020  1.080
 1R6  C7   H29  single    0.930  0.020  1.080
 1R6  C6   H30  single    0.930  0.020  1.080
 1R6  C13  H31  single    0.970  0.020  1.090
 1R6  C13  H32  single    0.970  0.020  1.090
 1R6  C14  H33  single    0.970  0.020  1.090
 1R6  C14  H34  single    0.970  0.020  1.090
 1R6  C15  H35  single    0.970  0.020  1.090
 1R6  C15  H36  single    0.970  0.020  1.090
 1R6  C34  H37  single    0.970  0.020  1.090
 1R6  C34  H38  single    0.970  0.020  1.090
 1R6  C33  H39  single    0.930  0.020  1.080
 1R6  C31  H40  single    0.930  0.020  1.080
 1R6  C30  H41  single    0.930  0.020  1.080
 1R6  N1   H42  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
 1R6  H2   C2   H1   108.51  3.000
 1R6  H2   C2   C1   117.16  3.000
 1R6  H1   C2   C1   111.24  3.000
 1R6  H2   C2   C3   118.09  3.000
 1R6  H1   C2   C3   111.92  3.000
 1R6  C1   C2   C3    88.84  3.000
 1R6  H4   C3   H3   108.39  3.000
 1R6  H4   C3   C4   116.92  3.000
 1R6  H3   C3   C4   112.58  3.000
 1R6  H4   C3   C2   116.93  3.000
 1R6  H3   C3   C2   112.49  3.000
 1R6  C4   C3   C2    88.58  3.000
 1R6  H6   C4   H5   108.57  3.000
 1R6  H6   C4   C1   111.05  3.000
 1R6  H5   C4   C1   116.44  3.000
 1R6  H6   C4   C3   112.11  3.000
 1R6  H5   C4   C3   118.38  3.000
 1R6  C1   C4   C3    89.23  3.000
 1R6  O1   C1   C19  110.08  3.000
 1R6  O1   C1   C4   107.42  3.000
 1R6  C19  C1   C4   120.28  3.000
 1R6  O1   C1   C2   110.65  3.000
 1R6  C4   C1   C2    88.57  3.000
 1R6  C19  C1   C2   117.98  3.000
 1R6  H8   C19  H7   107.17  3.000
 1R6  H8   C19  C18  110.71  3.000
 1R6  H7   C19  C18  110.12  3.000
 1R6  H8   C19  C1   109.40  3.000
 1R6  H7   C19  C1   110.19  3.000
 1R6  C18  C19  C1   109.22  3.000
 1R6  C21  O1   C1   117.17  3.000
 1R6  C20  C21  C22  120.13  3.000
 1R6  C22  C21  O1   116.76  3.000
 1R6  C20  C21  O1   123.10  3.000
 1R6  H9   C22  C23  120.43  3.000
 1R6  H9   C22  C21  119.35  3.000
 1R6  C23  C22  C21  120.22  3.000
 1R6  H10  C23  C24  119.81  3.000
 1R6  H10  C23  C22  119.19  3.000
 1R6  C24  C23  C22  121.01  3.000
 1R6  C25  C24  C26  120.89  3.000
 1R6  C26  C24  C23  121.24  3.000
 1R6  C25  C24  C23  117.81  3.000
 1R6  H12  C26  H11  106.47  3.000
 1R6  H12  C26  C27  109.41  3.000
 1R6  H11  C26  C27  109.31  3.000
 1R6  H12  C26  C24  109.53  3.000
 1R6  H11  C26  C24  109.89  3.000
 1R6  C27  C26  C24  112.07  3.000
 1R6  H15  C27  H14  107.87  3.000
 1R6  H15  C27  H13  107.87  3.000
 1R6  H14  C27  H13  107.77  3.000
 1R6  H15  C27  C26  111.21  3.000
 1R6  H14  C27  C26  111.00  3.000
 1R6  H13  C27  C26  110.97  3.000
 1R6  H16  C25  C20  117.98  3.000
 1R6  H16  C25  C24  119.43  3.000
 1R6  C20  C25  C24  122.59  3.000
 1R6  C18  C20  C25  121.36  3.000
 1R6  C25  C20  C21  118.23  3.000
 1R6  C18  C20  C21  120.41  3.000
 1R6  H17  C18  N2   106.51  3.000
 1R6  H17  C18  C20  108.01  3.000
 1R6  N2   C18  C20  110.23  3.000
 1R6  H17  C18  C19  107.30  3.000
 1R6  C20  C18  C19  108.96  3.000
 1R6  N2   C18  C19  115.53  3.000
 1R6  H18  N2   C17  109.95  3.000
 1R6  H18  N2   C18  109.45  3.000
 1R6  C17  N2   C18  114.56  3.000
 1R6  H21  C17  H20  106.53  3.000
 1R6  H21  C17  C16  109.09  3.000
 1R6  H20  C17  C16  108.99  3.000
 1R6  H21  C17  N2   108.03  3.000
 1R6  H20  C17  N2   113.77  3.000
 1R6  C16  C17  N2   110.28  3.000
 1R6  H22  C16  C12  109.18  3.000
 1R6  H22  C16  O2   105.57  3.000
 1R6  C12  C16  O2   110.74  3.000
 1R6  H22  C16  C17  108.01  3.000
 1R6  C12  C16  C17  111.89  3.000
 1R6  O2   C16  C17  111.18  3.000
 1R6  H23  O2   C16  108.56  3.000
 1R6  H24  C12  N1   107.19  3.000
 1R6  H24  C12  C11  107.36  3.000
 1R6  N1   C12  C11  109.57  3.000
 1R6  H24  C12  C16  108.14  3.000
 1R6  N1   C12  C16  110.80  3.000
 1R6  C11  C12  C16  113.52  3.000
 1R6  H26  C11  H25  106.77  3.000
 1R6  H26  C11  C9   109.81  3.000
 1R6  H25  C11  C9   110.60  3.000
 1R6  H26  C11  C12  107.34  3.000
 1R6  H25  C11  C12  108.70  3.000
 1R6  C9   C11  C12  113.37  3.000
 1R6  C8   C9   C10  118.37  3.000
 1R6  C8   C9   C11  121.31  3.000
 1R6  C10  C9   C11  120.26  3.000
 1R6  H27  C10  C5   119.33  3.000
 1R6  H27  C10  C9   118.48  3.000
 1R6  C5   C10  C9   122.19  3.000
 1R6  H28  C8   C7   120.01  3.000
 1R6  H28  C8   C9   119.74  3.000
 1R6  C7   C8   C9   120.26  3.000
 1R6  H29  C7   C6   119.78  3.000
 1R6  H29  C7   C8   119.78  3.000
 1R6  C6   C7   C8   120.44  3.000
 1R6  H30  C6   C5   119.73  3.000
 1R6  H30  C6   C7   119.64  3.000
 1R6  C5   C6   C7   120.63  3.000
 1R6  C13  C5   C6   120.88  3.000
 1R6  C6   C5   C10  118.08  3.000
 1R6  C13  C5   C10  121.02  3.000
 1R6  H32  C13  H31  105.74  3.000
 1R6  H32  C13  C14  109.42  3.000
 1R6  H31  C13  C14  109.61  3.000
 1R6  H32  C13  C5   109.49  3.000
 1R6  H31  C13  C5   108.82  3.000
 1R6  C14  C13  C5   113.48  3.000
 1R6  H34  C14  H33  105.35  3.000
 1R6  H34  C14  C15  108.22  3.000
 1R6  H33  C14  C15  111.05  3.000
 1R6  H34  C14  C13  109.76  3.000
 1R6  H33  C14  C13  109.39  3.000
 1R6  C15  C14  C13  112.80  3.000
 1R6  H36  C15  H35  104.31  3.000
 1R6  H36  C15  C34  111.40  3.000
 1R6  H35  C15  C34  105.39  3.000
 1R6  H36  C15  C14  111.38  3.000
 1R6  H35  C15  C14  108.45  3.000
 1R6  C34  C15  C14  115.11  3.000
 1R6  H38  C34  H37  106.95  3.000
 1R6  H38  C34  N3   107.50  3.000
 1R6  H37  C34  N3   107.35  3.000
 1R6  H38  C34  C15  109.55  3.000
 1R6  H37  C34  C15  109.36  3.000
 1R6  N3   C34  C15  115.77  3.000
 1R6  C32  N3   C33  121.96  3.000
 1R6  C33  N3   C34  121.59  3.000
 1R6  C32  N3   C34  116.34  3.000
 1R6  H39  C33  C29  120.68  3.000
 1R6  H39  C33  N3   116.18  3.000
 1R6  C29  C33  N3   123.09  3.000
 1R6  C31  C32  O4   124.72  3.000
 1R6  C31  C32  N3   115.14  3.000
 1R6  O4   C32  N3   120.14  3.000
 1R6  H40  C31  C30  121.16  3.000
 1R6  H40  C31  C32  116.75  3.000
 1R6  C30  C31  C32  122.08  3.000
 1R6  H41  C30  C29  119.71  3.000
 1R6  H41  C30  C31  120.16  3.000
 1R6  C29  C30  C31  120.12  3.000
 1R6  C28  C29  C30  120.98  3.000
 1R6  C28  C29  C33  121.33  3.000
 1R6  C30  C29  C33  117.55  3.000
 1R6  N1   C28  O3   124.05  3.000
 1R6  O3   C28  C29  121.15  3.000
 1R6  N1   C28  C29  114.79  3.000
 1R6  H42  N1   C28  117.91  3.000
 1R6  H42  N1   C12  116.32  3.000
 1R6  C28  N1   C12  125.59  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
 1R6  CONST_01  C24  C25  C20  C21     0.00   0.0  0
 1R6  CONST_02  C24  C23  C22  C21     0.00   0.0  0
 1R6  CONST_03  C25  C20  C21  C22     0.00   0.0  0
 1R6  CONST_04  C25  C24  C23  C22     0.00   0.0  0
 1R6  CONST_05  C20  C25  C24  C23     0.00   0.0  0
 1R6  CONST_06  C20  C21  C22  C23     0.00   0.0  0
 1R6  CONST_07  C6   C5   C10  C9      0.00   0.0  0
 1R6  CONST_08  C6   C7   C8   C9      0.00   0.0  0
 1R6  CONST_09  C7   C6   C5   C10     0.00   0.0  0
 1R6  CONST_10  C7   C8   C9   C10     0.00   0.0  0
 1R6  CONST_11  C5   C10  C9   C8      0.00   0.0  0
 1R6  CONST_12  C5   C6   C7   C8      0.00   0.0  0
 1R6  CONST_13  C29  C28  N1   C12   180.00   0.0  0
 1R6  CONST_14  C26  C24  C23  C22   180.00   0.0  0
 1R6  CONST_15  C20  C25  C24  C26   180.00   0.0  0
 1R6  CONST_16  O3   C28  N1   C12     0.00   0.0  0
 1R6  CONST_17  H9   C22  C21  O1      0.00   0.0  0
 1R6  CONST_18  H16  C25  C20  C21   180.00   0.0  0
 1R6  CONST_19  H10  C23  C22  C21   180.00   0.0  0
 1R6  CONST_20  H27  C10  C9   C11     0.00   0.0  0
 1R6  CONST_21  H28  C8   C9   C11     0.00   0.0  0
 1R6  CONST_22  H29  C7   C8   C9    180.00   0.0  0
 1R6  CONST_23  H30  C6   C5   C10   180.00   0.0  0
 1R6  CONST_24  H42  N1   C28  C29     0.00   0.0  0
 1R6  Var_01    C1   C4   C3   C2     16.49  30.0  1
 1R6  Var_02    C18  C19  C1   C2     64.20  30.0  1
 1R6  Var_03    C19  C1   C2   C3    140.33  30.0  3
 1R6  Var_04    C20  C21  O1   C1    -14.24  30.0  1
 1R6  Var_05    C10  C9   C11  C12   -90.49  30.0  1
 1R6  Var_06    C14  C13  C5   C10    63.07  30.0  1
 1R6  Var_07    C15  C14  C13  C5   -110.14  30.0  1
 1R6  Var_08    C34  C15  C14  C13   175.71  30.0  1
 1R6  Var_09    N3   C34  C15  C14   -70.30  30.0  1
 1R6  Var_10    N1   C28  C29  C33    37.71  30.0  1
 1R6  Var_11    C27  C26  C24  C23    96.22  30.0  2
 1R6  Var_12    C16  C17  N2   C18   172.53  30.0  3
 1R6  Var_13    H13  C27  C26  C24   -58.84  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
 1R6  chir_01  C18  N2   C19  C20  negativ
 1R6  chir_02  C16  O2   C17  C12  positiv
 1R6  chir_03  C12  N1   C11  C16  negativ
 1R6  chir_04  N3   C34  C32  C33  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
 1R6  plan-1  C11  0.020
 1R6  plan-1  C9   0.020
 1R6  plan-1  C10  0.020
 1R6  plan-1  C8   0.020
 1R6  plan-1  C7   0.020
 1R6  plan-1  C6   0.020
 1R6  plan-1  C5   0.020
 1R6  plan-1  C13  0.020
 1R6  plan-1  H27  0.020
 1R6  plan-1  H28  0.020
 1R6  plan-1  H29  0.020
 1R6  plan-1  H30  0.020
 1R6  plan-2  C34  0.020
 1R6  plan-2  N3   0.020
 1R6  plan-2  C33  0.020
 1R6  plan-2  C32  0.020
 1R6  plan-2  O4   0.020
 1R6  plan-2  C31  0.020
 1R6  plan-2  C30  0.020
 1R6  plan-2  C29  0.020
 1R6  plan-2  C28  0.020
 1R6  plan-2  H39  0.020
 1R6  plan-2  H40  0.020
 1R6  plan-2  H41  0.020
 1R6  plan-3  O1   0.020
 1R6  plan-3  C21  0.020
 1R6  plan-3  C22  0.020
 1R6  plan-3  C23  0.020
 1R6  plan-3  C24  0.020
 1R6  plan-3  C26  0.020
 1R6  plan-3  C25  0.020
 1R6  plan-3  C20  0.020
 1R6  plan-3  C18  0.020
 1R6  plan-3  H9   0.020
 1R6  plan-3  H10  0.020
 1R6  plan-3  H16  0.020
 1R6  plan-4  C12  0.020
 1R6  plan-4  C29  0.020
 1R6  plan-4  C28  0.020
 1R6  plan-4  O3   0.020
 1R6  plan-4  N1   0.020
 1R6  plan-4  H42  0.020

