# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 20:01:17 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Cc2ncc(CN3CCC(CC3)c4ccccc4OC)c5cc(OC)c(OC)cc25)cc1OC
#
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
 RO0  RO0  1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline  ligand  78  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RO0
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
 RO0  C1    C  CR66  0   0.016  -1.6391   0.0268  -0.7075
 RO0  C2    C  CR66  0   0.206  -0.4833  -0.1891   0.0745
 RO0  C3    C  CR6   0   0.224  -2.2625  -1.0933  -1.3213
 RO0  C4    C  CR16  0  -0.482  -2.1379   1.3453  -0.8545
 RO0  C5    C  CR6   0  -0.006  -0.0213  -1.5209   0.2384
 RO0  C6    C  CR16  0  -0.489   0.1609   0.9217   0.6712
 RO0  C7    C  CH2   0  -0.617  -3.4949  -0.9331  -2.1741
 RO0  N8    N  N     0  -0.436  -1.8078  -2.3125  -1.1652
 RO0  C9    C  CR6   0   0.345  -1.5189   2.4053  -0.2553
 RO0  C10   C  CR16  0  -0.160  -0.7193  -2.5120  -0.3979
 RO0  C11   C  CH2   0  -0.378   1.1631  -1.8590   1.1006
 RO0  C12   C  CR6   0   0.361  -0.3336   2.1873   0.5182
 RO0  C13   C  CR6   0   0.136  -4.7412  -0.6728  -1.3615
 RO0  O14   O  O2    0  -0.458  -1.9240   3.6812  -0.3224
 RO0  N15   N  NT    0  -0.410   2.3765  -1.1881   0.6812
 RO0  O16   O  O2    0  -0.457   0.2098   3.2943   1.0375
 RO0  C17   C  CR16  0  -0.417  -5.1112  -1.5699  -0.3529
 RO0  C18   C  CR16  0  -0.353  -5.5372   0.4313  -1.5928
 RO0  C19   C  CH3   0  -0.443  -3.1039   3.9635  -1.0494
 RO0  C20   C  CH2   0  -0.280   3.4267  -1.2754   1.6751
 RO0  C21   C  CH2   0  -0.272   2.8372  -1.6138  -0.6243
 RO0  C22   C  CH3   0  -0.440   1.3799   3.1558   1.8212
 RO0  C23   C  CR6   0   0.331  -6.2490  -1.3634   0.4062
 RO0  C24   C  CR16  0  -0.372  -6.6870   0.6560  -0.8334
 RO0  C25   C  CH2   0  -0.416   4.6160  -0.4124   1.2854
 RO0  C26   C  CH2   0  -0.423   3.9911  -0.7441  -1.0978
 RO0  C27   C  CR6   0   0.295  -7.0526  -0.2277   0.1653
 RO0  O28   O  O2    0  -0.465  -6.6781  -2.1790   1.3876
 RO0  C29   C  CH1   0  -0.307   5.1458  -0.7990  -0.1006
 RO0  O30   O  O2    0  -0.464  -8.1388  -0.1036   0.9525
 RO0  C31   C  CH3   0  -0.438  -5.9226  -3.3394   1.6667
 RO0  C32   C  CR6   0   0.063   6.3451   0.0371  -0.4806
 RO0  C33   C  CH3   0  -0.436  -8.9824   1.0093   0.7427
 RO0  C34   C  CR6   0   0.347   7.6244  -0.3091  -0.0062
 RO0  C35   C  CR16  0  -0.323   6.2354   1.1777  -1.2647
 RO0  C36   C  CR16  0  -0.382   8.7346   0.4667  -0.3272
 RO0  O37   O  O2    0  -0.469   7.6950  -1.4169   0.7613
 RO0  C38   C  CR16  0  -0.267   7.3379   1.9630  -1.5878
 RO0  C39   C  CR16  0  -0.259   8.5868   1.6014  -1.1172
 RO0  C40   C  CH3   0  -0.435   8.9550  -1.8409   1.2366
 RO0  H4    H  HCR6  0   0.269  -3.0278   1.5061  -1.4436
 RO0  H6    H  HCR6  0   0.287   1.0772   0.7453   1.2135
 RO0  H71   H  HCH2  0   0.276  -3.6143  -1.8533  -2.7494
 RO0  H72   H  HCH2  0   0.264  -3.3592  -0.1275  -2.8999
 RO0  H10   H  HCR6  0   0.250  -0.3961  -3.5438  -0.3002
 RO0  H111  H  HCH2  0   0.251   0.9525  -1.5515   2.1304
 RO0  H112  H  HCH2  0   0.225   1.2794  -2.9557   1.1267
 RO0  H17   H  HCR6  0   0.272  -4.4883  -2.4390  -0.1805
 RO0  H18   H  HCR6  0   0.249  -5.2785   1.1382  -2.3726
 RO0  H191  H  HCH3  0   0.228  -3.9676   3.4303  -0.6424
 RO0  H192  H  HCH3  0   0.267  -3.2751   5.0328  -0.9581
 RO0  H193  H  HCH3  0   0.232  -2.9996   3.7115  -2.1080
 RO0  H201  H  HCH2  0   0.235   3.0293  -0.9362   2.6354
 RO0  H202  H  HCH2  0   0.190   3.7656  -2.3170   1.8233
 RO0  H211  H  HCH2  0   0.185   3.1520  -2.6736  -0.6160
 RO0  H212  H  HCH2  0   0.242   2.0124  -1.5379  -1.3354
 RO0  H221  H  HCH3  0   0.227   2.2094   2.7385   1.2431
 RO0  H222  H  HCH3  0   0.267   1.6501   4.1553   2.1511
 RO0  H223  H  HCH3  0   0.233   1.2060   2.5267   2.6976
 RO0  H24   H  HCR6  0   0.280  -7.2844   1.5341  -1.0397
 RO0  H251  H  HCH2  0   0.217   4.3108   0.6391   1.2749
 RO0  H252  H  HCH2  0   0.238   5.3982  -0.5150   2.0400
 RO0  H261  H  HCH2  0   0.219   3.6198   0.2782  -1.2109
 RO0  H262  H  HCH2  0   0.236   4.3202  -1.0791  -2.0845
 RO0  H29   H  HCH1  0   0.230   5.4644  -1.8463  -0.0463
 RO0  H311  H  HCH3  0   0.228  -5.8506  -3.9998   0.7985
 RO0  H312  H  HCH3  0   0.226  -4.9122  -3.0979   2.0078
 RO0  H313  H  HCH3  0   0.260  -6.4440  -3.8634   2.4638
 RO0  H331  H  HCH3  0   0.227  -8.4623   1.9559   0.9137
 RO0  H332  H  HCH3  0   0.227  -9.4033   1.0188  -0.2665
 RO0  H333  H  HCH3  0   0.259  -9.7948   0.9217   1.4599
 RO0  H35   H  HCR6  0   0.245   5.2641   1.4715  -1.6406
 RO0  H36   H  HCR6  0   0.276   9.7213   0.2023   0.0282
 RO0  H38   H  HCR6  0   0.247   7.2133   2.8445  -2.2026
 RO0  H39   H  HCR6  0   0.254   9.4591   2.1956  -1.3578
 RO0  H401  H  HCH3  0   0.226   9.6466  -2.0662   0.4202
 RO0  H402  H  HCH3  0   0.226   9.4170  -1.0993   1.8938
 RO0  H403  H  HCH3  0   0.258   8.7800  -2.7504   1.8062

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
 RO0  C1   C2    aromatic  1.412  0.020  1.412
 RO0  C1   C3    aromatic  1.421  0.020  1.421
 RO0  C1   C4    aromatic  1.417  0.020  1.417
 RO0  C2   C5    aromatic  1.419  0.020  1.419
 RO0  C2   C6    aromatic  1.416  0.020  1.416
 RO0  C3   C7    single    1.507  0.020  1.507
 RO0  C3   N8    aromatic  1.311  0.020  1.311
 RO0  C4   C9    aromatic  1.366  0.020  1.366
 RO0  C4   H4    single    0.930  0.020  1.080
 RO0  C5   C10   aromatic  1.369  0.020  1.369
 RO0  C5   C11   single    1.504  0.020  1.504
 RO0  C6   C12   aromatic  1.367  0.020  1.367
 RO0  C6   H6    single    0.930  0.020  1.080
 RO0  C7   C13   single    1.510  0.020  1.510
 RO0  C7   H71   single    0.970  0.020  1.090
 RO0  C7   H72   single    0.970  0.020  1.090
 RO0  N8   C10   aromatic  1.347  0.020  1.347
 RO0  C9   C12   aromatic  1.432  0.020  1.432
 RO0  C9   O14   single    1.340  0.020  1.340
 RO0  C10  H10   single    0.930  0.020  1.080
 RO0  C11  N15   single    1.448  0.020  1.448
 RO0  C11  H111  single    0.970  0.020  1.090
 RO0  C11  H112  single    0.970  0.020  1.090
 RO0  C12  O16   single    1.338  0.020  1.338
 RO0  C13  C17   aromatic  1.400  0.020  1.400
 RO0  C13  C18   aromatic  1.381  0.020  1.381
 RO0  O14  C19   single    1.414  0.020  1.414
 RO0  N15  C20   single    1.449  0.020  1.449
 RO0  N15  C21   single    1.448  0.020  1.448
 RO0  O16  C22   single    1.415  0.020  1.415
 RO0  C17  C23   aromatic  1.383  0.020  1.383
 RO0  C17  H17   single    0.930  0.020  1.080
 RO0  C18  C24   aromatic  1.396  0.020  1.396
 RO0  C18  H18   single    0.930  0.020  1.080
 RO0  C19  H191  single    0.970  0.020  1.090
 RO0  C19  H192  single    0.970  0.020  1.090
 RO0  C19  H193  single    0.970  0.020  1.090
 RO0  C20  C25   single    1.520  0.020  1.520
 RO0  C20  H201  single    0.970  0.020  1.090
 RO0  C20  H202  single    0.970  0.020  1.090
 RO0  C21  C26   single    1.521  0.020  1.521
 RO0  C21  H211  single    0.970  0.020  1.090
 RO0  C21  H212  single    0.970  0.020  1.090
 RO0  C22  H221  single    0.970  0.020  1.090
 RO0  C22  H222  single    0.970  0.020  1.090
 RO0  C22  H223  single    0.970  0.020  1.090
 RO0  C23  C27   aromatic  1.412  0.020  1.412
 RO0  C23  O28   single    1.346  0.020  1.346
 RO0  C24  C27   aromatic  1.383  0.020  1.383
 RO0  C24  H24   single    0.930  0.020  1.080
 RO0  C25  C29   single    1.533  0.020  1.533
 RO0  C25  H251  single    0.970  0.020  1.090
 RO0  C25  H252  single    0.970  0.020  1.090
 RO0  C26  C29   single    1.527  0.020  1.527
 RO0  C26  H261  single    0.970  0.020  1.090
 RO0  C26  H262  single    0.970  0.020  1.090
 RO0  C27  O30   single    1.347  0.020  1.347
 RO0  O28  C31   single    1.413  0.020  1.413
 RO0  C29  C32   single    1.511  0.020  1.511
 RO0  C29  H29   single    0.970  0.020  1.090
 RO0  O30  C33   single    1.412  0.020  1.412
 RO0  C31  H311  single    0.970  0.020  1.090
 RO0  C31  H312  single    0.970  0.020  1.090
 RO0  C31  H313  single    0.970  0.020  1.090
 RO0  C32  C34   aromatic  1.408  0.020  1.408
 RO0  C32  C35   aromatic  1.388  0.020  1.388
 RO0  C33  H331  single    0.970  0.020  1.090
 RO0  C33  H332  single    0.970  0.020  1.090
 RO0  C33  H333  single    0.970  0.020  1.090
 RO0  C34  C36   aromatic  1.392  0.020  1.392
 RO0  C34  O37   single    1.349  0.020  1.349
 RO0  C35  C38   aromatic  1.392  0.020  1.392
 RO0  C35  H35   single    0.930  0.020  1.080
 RO0  C36  C39   aromatic  1.391  0.020  1.391
 RO0  C36  H36   single    0.930  0.020  1.080
 RO0  O37  C40   single    1.412  0.020  1.412
 RO0  C38  C39   aromatic  1.383  0.020  1.383
 RO0  C38  H38   single    0.930  0.020  1.080
 RO0  C39  H39   single    0.930  0.020  1.080
 RO0  C40  H401  single    0.970  0.020  1.090
 RO0  C40  H402  single    0.970  0.020  1.090
 RO0  C40  H403  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
 RO0  C4    C1   C3    122.27  3.000
 RO0  C4    C1   C2    119.19  3.000
 RO0  C3    C1   C2    118.53  3.000
 RO0  C6    C2   C5    122.65  3.000
 RO0  C6    C2   C1    119.06  3.000
 RO0  C5    C2   C1    118.29  3.000
 RO0  N8    C3   C7    116.74  3.000
 RO0  N8    C3   C1    121.98  3.000
 RO0  C7    C3   C1    121.28  3.000
 RO0  H4    C4   C9    119.83  3.000
 RO0  H4    C4   C1    119.04  3.000
 RO0  C9    C4   C1    121.12  3.000
 RO0  C11   C5   C10   120.36  3.000
 RO0  C11   C5   C2    122.25  3.000
 RO0  C10   C5   C2    117.37  3.000
 RO0  H6    C6   C12   120.96  3.000
 RO0  H6    C6   C2    118.02  3.000
 RO0  C12   C6   C2    120.96  3.000
 RO0  H72   C7   H71   106.56  3.000
 RO0  H72   C7   C13   109.43  3.000
 RO0  H71   C7   C13   109.78  3.000
 RO0  H72   C7   C3    110.64  3.000
 RO0  H71   C7   C3    107.34  3.000
 RO0  C13   C7   C3    112.87  3.000
 RO0  C10   N8   C3    119.08  3.000
 RO0  O14   C9   C12   114.97  3.000
 RO0  O14   C9   C4    125.43  3.000
 RO0  C12   C9   C4    119.60  3.000
 RO0  H10   C10  N8    115.64  3.000
 RO0  H10   C10  C5    119.63  3.000
 RO0  N8    C10  C5    124.73  3.000
 RO0  H112  C11  H111  106.09  3.000
 RO0  H112  C11  N15   112.27  3.000
 RO0  H111  C11  N15   107.66  3.000
 RO0  H112  C11  C5    108.67  3.000
 RO0  H111  C11  C5    108.94  3.000
 RO0  N15   C11  C5    112.94  3.000
 RO0  O16   C12  C9    114.82  3.000
 RO0  O16   C12  C6    125.14  3.000
 RO0  C9    C12  C6    120.04  3.000
 RO0  C18   C13  C17   118.74  3.000
 RO0  C18   C13  C7    121.57  3.000
 RO0  C17   C13  C7    119.69  3.000
 RO0  C19   O14  C9    117.90  3.000
 RO0  C21   N15  C20   111.72  3.000
 RO0  C21   N15  C11   113.04  3.000
 RO0  C20   N15  C11   112.38  3.000
 RO0  C22   O16  C12   118.01  3.000
 RO0  H17   C17  C23   120.36  3.000
 RO0  H17   C17  C13   118.50  3.000
 RO0  C23   C17  C13   121.14  3.000
 RO0  H18   C18  C24   118.88  3.000
 RO0  H18   C18  C13   120.29  3.000
 RO0  C24   C18  C13   120.83  3.000
 RO0  H193  C19  H192  108.86  3.000
 RO0  H193  C19  H191  108.86  3.000
 RO0  H192  C19  H191  108.91  3.000
 RO0  H193  C19  O14   111.85  3.000
 RO0  H192  C19  O14   106.53  3.000
 RO0  H191  C19  O14   111.73  3.000
 RO0  H202  C20  H201  106.61  3.000
 RO0  H202  C20  C25   109.23  3.000
 RO0  H201  C20  C25   109.47  3.000
 RO0  H202  C20  N15   111.78  3.000
 RO0  H201  C20  N15   108.70  3.000
 RO0  C25   C20  N15   110.93  3.000
 RO0  H212  C21  H211  106.66  3.000
 RO0  H212  C21  C26   109.31  3.000
 RO0  H211  C21  C26   109.54  3.000
 RO0  H212  C21  N15   109.05  3.000
 RO0  H211  C21  N15   111.44  3.000
 RO0  C26   C21  N15   110.73  3.000
 RO0  H223  C22  H222  109.00  3.000
 RO0  H223  C22  H221  108.96  3.000
 RO0  H222  C22  H221  108.83  3.000
 RO0  H223  C22  O16   111.65  3.000
 RO0  H222  C22  O16   106.48  3.000
 RO0  H221  C22  O16   111.82  3.000
 RO0  O28   C23  C27   115.48  3.000
 RO0  O28   C23  C17   124.87  3.000
 RO0  C27   C23  C17   119.65  3.000
 RO0  H24   C24  C27   120.69  3.000
 RO0  H24   C24  C18   118.79  3.000
 RO0  C27   C24  C18   120.51  3.000
 RO0  H252  C25  H251  107.25  3.000
 RO0  H252  C25  C29   110.71  3.000
 RO0  H251  C25  C29   109.25  3.000
 RO0  H252  C25  C20   109.27  3.000
 RO0  H251  C25  C20   109.24  3.000
 RO0  C29   C25  C20   111.03  3.000
 RO0  H262  C26  H261  107.19  3.000
 RO0  H262  C26  C29   110.55  3.000
 RO0  H261  C26  C29   110.98  3.000
 RO0  H262  C26  C21   109.54  3.000
 RO0  H261  C26  C21   108.02  3.000
 RO0  C29   C26  C21   110.48  3.000
 RO0  O30   C27  C24   125.20  3.000
 RO0  O30   C27  C23   115.68  3.000
 RO0  C24   C27  C23   119.13  3.000
 RO0  C31   O28  C23   118.11  3.000
 RO0  H29   C29  C32   108.09  3.000
 RO0  H29   C29  C26   106.65  3.000
 RO0  C32   C29  C26   114.60  3.000
 RO0  H29   C29  C25   107.25  3.000
 RO0  C32   C29  C25   111.23  3.000
 RO0  C26   C29  C25   108.67  3.000
 RO0  C33   O30  C27   117.87  3.000
 RO0  H313  C31  H312  108.72  3.000
 RO0  H313  C31  H311  108.82  3.000
 RO0  H312  C31  H311  108.68  3.000
 RO0  H313  C31  O28   106.52  3.000
 RO0  H312  C31  O28   111.99  3.000
 RO0  H311  C31  O28   112.00  3.000
 RO0  C35   C32  C34   117.65  3.000
 RO0  C35   C32  C29   122.28  3.000
 RO0  C34   C32  C29   120.05  3.000
 RO0  H333  C33  H332  108.77  3.000
 RO0  H333  C33  H331  108.78  3.000
 RO0  H332  C33  H331  108.66  3.000
 RO0  H333  C33  O30   106.55  3.000
 RO0  H332  C33  O30   111.96  3.000
 RO0  H331  C33  O30   112.01  3.000
 RO0  O37   C34  C36   123.16  3.000
 RO0  O37   C34  C32   116.17  3.000
 RO0  C36   C34  C32   120.67  3.000
 RO0  H35   C35  C38   118.50  3.000
 RO0  H35   C35  C32   119.35  3.000
 RO0  C38   C35  C32   122.15  3.000
 RO0  H36   C36  C39   118.89  3.000
 RO0  H36   C36  C34   121.04  3.000
 RO0  C39   C36  C34   120.07  3.000
 RO0  C40   O37  C34   118.99  3.000
 RO0  H38   C38  C39   120.70  3.000
 RO0  H38   C38  C35   120.03  3.000
 RO0  C39   C38  C35   119.27  3.000
 RO0  H39   C39  C38   120.57  3.000
 RO0  H39   C39  C36   119.24  3.000
 RO0  C38   C39  C36   120.18  3.000
 RO0  H403  C40  H402  108.69  3.000
 RO0  H403  C40  H401  108.70  3.000
 RO0  H402  C40  H401  108.74  3.000
 RO0  H403  C40  O37   106.50  3.000
 RO0  H402  C40  O37   112.08  3.000
 RO0  H401  C40  O37   112.03  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
 RO0  CONST_01  C10   C5   C2   C1     0.00   0.0  0
 RO0  CONST_02  C12   C6   C2   C1     0.00   0.0  0
 RO0  CONST_03  C10   N8   C3   C1     0.00   0.0  0
 RO0  CONST_04  C12   C9   C4   C1     0.00   0.0  0
 RO0  CONST_05  N8    C3   C1   C2     0.00   0.0  0
 RO0  CONST_06  C9    C4   C1   C2     0.00   0.0  0
 RO0  CONST_07  N8    C10  C5   C2     0.00   0.0  0
 RO0  CONST_08  C9    C12  C6   C2     0.00   0.0  0
 RO0  CONST_09  C5    C2   C1   C3     0.00   0.0  0
 RO0  CONST_10  C6    C2   C1   C3   180.00   0.0  0
 RO0  CONST_11  C9    C4   C1   C3   180.00   0.0  0
 RO0  CONST_12  C5    C10  N8   C3     0.00   0.0  0
 RO0  CONST_13  C5    C2   C1   C4   180.00   0.0  0
 RO0  CONST_14  C6    C2   C1   C4     0.00   0.0  0
 RO0  CONST_15  N8    C3   C1   C4   180.00   0.0  0
 RO0  CONST_16  C6    C12  C9   C4     0.00   0.0  0
 RO0  CONST_17  C12   C6   C2   C5   180.00   0.0  0
 RO0  CONST_18  C10   C5   C2   C6   180.00   0.0  0
 RO0  CONST_19  C27   C23  C17  C13    0.00   0.0  0
 RO0  CONST_20  C27   C24  C18  C13    0.00   0.0  0
 RO0  CONST_21  C24   C18  C13  C17    0.00   0.0  0
 RO0  CONST_22  C24   C27  C23  C17    0.00   0.0  0
 RO0  CONST_23  C23   C17  C13  C18    0.00   0.0  0
 RO0  CONST_24  C23   C27  C24  C18    0.00   0.0  0
 RO0  CONST_25  C39   C36  C34  C32    0.00   0.0  0
 RO0  CONST_26  C39   C38  C35  C32    0.00   0.0  0
 RO0  CONST_27  C38   C35  C32  C34    0.00   0.0  0
 RO0  CONST_28  C38   C39  C36  C34    0.00   0.0  0
 RO0  CONST_29  C36   C34  C32  C35    0.00   0.0  0
 RO0  CONST_30  C36   C39  C38  C35    0.00   0.0  0
 RO0  CONST_31  C36   C34  C32  C29  180.00   0.0  0
 RO0  CONST_32  C38   C35  C32  C29  180.00   0.0  0
 RO0  CONST_33  C11   C5   C2   C1   180.00   0.0  0
 RO0  CONST_34  O14   C9   C4   C1   180.00   0.0  0
 RO0  CONST_35  C7    C3   C1   C2   180.00   0.0  0
 RO0  CONST_36  O16   C12  C6   C2   180.00   0.0  0
 RO0  CONST_37  C7    C3   C1   C4     0.00   0.0  0
 RO0  CONST_38  O16   C12  C9   C4   180.00   0.0  0
 RO0  CONST_39  C11   C5   C2   C6     0.00   0.0  0
 RO0  CONST_40  O14   C9   C12  C6   180.00   0.0  0
 RO0  CONST_41  C10   N8   C3   C7   180.00   0.0  0
 RO0  CONST_42  C23   C17  C13  C7   180.00   0.0  0
 RO0  CONST_43  C24   C18  C13  C7   180.00   0.0  0
 RO0  CONST_44  C11   C5   C10  N8   180.00   0.0  0
 RO0  CONST_45  O28   C23  C17  C13  180.00   0.0  0
 RO0  CONST_46  O30   C27  C23  C17  180.00   0.0  0
 RO0  CONST_47  O30   C27  C24  C18  180.00   0.0  0
 RO0  CONST_48  O28   C23  C27  C24  180.00   0.0  0
 RO0  CONST_49  O37   C34  C32  C29    0.00   0.0  0
 RO0  CONST_50  O37   C34  C32  C35  180.00   0.0  0
 RO0  CONST_51  C39   C36  C34  O37  180.00   0.0  0
 RO0  CONST_52  H6    C6   C2   C1   180.00   0.0  0
 RO0  CONST_53  H4    C4   C1   C2   180.00   0.0  0
 RO0  CONST_54  H10   C10  C5   C2   180.00   0.0  0
 RO0  CONST_55  H24   C24  C18  C13  180.00   0.0  0
 RO0  CONST_56  H18   C18  C13  C17  180.00   0.0  0
 RO0  CONST_57  H17   C17  C13  C18  180.00   0.0  0
 RO0  CONST_58  H35   C35  C32  C29    0.00   0.0  0
 RO0  CONST_59  H36   C36  C34  C32  180.00   0.0  0
 RO0  CONST_60  H38   C38  C35  C32  180.00   0.0  0
 RO0  CONST_61  H39   C39  C36  C34  180.00   0.0  0
 RO0  Var_01    C29   C25  C20  N15  -56.38  30.0  1
 RO0  Var_02    C29   C26  C21  N15   58.22  30.0  1
 RO0  Var_03    C26   C21  N15  C20  -60.10  30.0  1
 RO0  Var_04    C25   C20  N15  C21   59.13  30.0  1
 RO0  Var_05    C13   C7   C3   C1   -74.68  30.0  2
 RO0  Var_06    N15   C11  C5   C2   -58.80  30.0  2
 RO0  Var_07    C17   C13  C7   C3   -55.60  30.0  2
 RO0  Var_08    C20   N15  C11  C5   167.00  30.0  3
 RO0  Var_09    H191  C19  O14  C9    59.45  30.0  3
 RO0  Var_10    H221  C22  O16  C12   61.79  30.0  3
 RO0  Var_11    H311  C31  O28  C23  -59.88  30.0  3
 RO0  Var_12    H331  C33  O30  C27  -61.78  30.0  3
 RO0  Var_13    H401  C40  O37  C34  -60.10  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
 RO0  chir_01  C29  C25  C26  C32  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
 RO0  plan-1  C7   0.020
 RO0  plan-1  C13  0.020
 RO0  plan-1  C17  0.020
 RO0  plan-1  C18  0.020
 RO0  plan-1  C23  0.020
 RO0  plan-1  C24  0.020
 RO0  plan-1  C27  0.020
 RO0  plan-1  O28  0.020
 RO0  plan-1  O30  0.020
 RO0  plan-1  H17  0.020
 RO0  plan-1  H18  0.020
 RO0  plan-1  H24  0.020
 RO0  plan-2  C29  0.020
 RO0  plan-2  C32  0.020
 RO0  plan-2  C34  0.020
 RO0  plan-2  C35  0.020
 RO0  plan-2  C36  0.020
 RO0  plan-2  O37  0.020
 RO0  plan-2  C38  0.020
 RO0  plan-2  C39  0.020
 RO0  plan-2  H35  0.020
 RO0  plan-2  H36  0.020
 RO0  plan-2  H38  0.020
 RO0  plan-2  H39  0.020
 RO0  plan-3  C1   0.020
 RO0  plan-3  C2   0.020
 RO0  plan-3  C3   0.020
 RO0  plan-3  C4   0.020
 RO0  plan-3  C5   0.020
 RO0  plan-3  C6   0.020
 RO0  plan-3  C7   0.020
 RO0  plan-3  N8   0.020
 RO0  plan-3  C9   0.020
 RO0  plan-3  C10  0.020
 RO0  plan-3  C11  0.020
 RO0  plan-3  C12  0.020
 RO0  plan-3  O14  0.020
 RO0  plan-3  O16  0.020
 RO0  plan-3  H4   0.020
 RO0  plan-3  H6   0.020
 RO0  plan-3  H10  0.020

