# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 21:00:37 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: 3-cyclohexyl-1-[2-(methyl{[(3R)-1-methylpiperidin-3-yl]methyl}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@H](C1)CN(C)C(=O)Cn2c3cc(ccc3c(C4CCCCC4)c2c5ccccc5)C(O)=O
#
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
 POO  POO  '3-cyclohexyl-1-[2-(methyl{[(3R)-1-methylpiperidin-3-yl]methyl}amino)-2-oxoethyl]-2-phenyl-1H-indole-6-carboxylic acid'  ligand  75  37  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_POO
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
 POO  C28   C  CH2    0  -0.426  -1.8271   1.5102   5.6033
 POO  C29   C  CH2    0  -0.439  -0.7800   1.5668   6.7072
 POO  C30   C  CH2    0  -0.275   0.6075   1.7805   6.1232
 POO  N3    N  NT     0  -0.409   0.9298   0.7562   5.1476
 POO  C31   C  CH3    0  -0.539   2.2812   0.9017   4.6555
 POO  C27   C  CH2    0  -0.245  -0.0252   0.7444   4.0581
 POO  C26   C  CH1    0  -0.255  -1.4395   0.4701   4.5569
 POO  C25   C  CH2    0  -0.304  -2.4549   0.4583   3.4173
 POO  N2    N  NT     0  -0.453  -2.2093  -0.5904   2.4407
 POO  C24   C  CH3    0  -0.554  -2.4688  -1.9531   2.8682
 POO  C23   C  C      0   0.556  -1.6009  -0.3052   1.2722
 POO  O3    O  O      0  -0.476  -1.3430   0.8262   0.8964
 POO  C22   C  CH2    0  -0.484  -1.2338  -1.5078   0.4007
 POO  N1    N  N      0  -0.575  -0.4086  -1.1188  -0.7010
 POO  C1    C  CR6    0   0.385   0.9306  -0.8535  -0.5767
 POO  C6    C  CR16   0  -0.376   1.7967  -1.1514   0.4697
 POO  C5    C  CR6    0  -0.130   3.1291  -0.7865   0.3516
 POO  C8    C  C      0   0.411   4.1065  -1.0973   1.4752
 POO  O2    O  O      0  -0.594   3.6602  -1.7367   2.4500
 POO  O1    O  OC    -1  -0.596   5.2758  -0.6885   1.3323
 POO  C4    C  CR16   0  -0.301   3.5665  -0.1336  -0.8157
 POO  C3    C  CR16   0  -0.387   2.7052   0.1631  -1.8527
 POO  C2    C  CR6    0   0.063   1.3525  -0.1862  -1.7447
 POO  C7    C  C      0   0.044   0.1958  -0.0196  -2.5772
 POO  C16   C  CH1    0  -0.375   0.1261   0.5962  -3.9401
 POO  C17   C  CH2    0  -0.414   0.4378   2.0970  -3.9169
 POO  C20   C  CH2    0  -0.434   0.3209   2.7170  -5.3060
 POO  C21   C  CH2    0  -0.428   1.2085   1.9917  -6.3120
 POO  C19   C  CH2    0  -0.434   0.8954   0.4999  -6.3457
 POO  C18   C  CH2    0  -0.411   1.0146  -0.1281  -4.9604
 POO  C9    C  C      0   0.300  -0.8516  -0.5772  -1.8910
 POO  C10   C  CR6    0   0.011  -2.2571  -0.6765  -2.3009
 POO  C11   C  CR16   0  -0.300  -2.8765  -1.9183  -2.4528
 POO  C12   C  CR16   0  -0.245  -4.1994  -2.0004  -2.8622
 POO  C13   C  CR16   0  -0.260  -4.9199  -0.8436  -3.1314
 POO  C14   C  CR16   0  -0.245  -4.3121   0.3963  -2.9839
 POO  C15   C  CR16   0  -0.284  -2.9916   0.4792  -2.5653
 POO  H281  H  HCH2   0   0.233  -2.8131   1.2851   6.0185
 POO  H282  H  HCH2   0   0.212  -1.9046   2.4928   5.1224
 POO  H291  H  HCH2   0   0.216  -0.7923   0.6335   7.2780
 POO  H292  H  HCH2   0   0.231  -1.0040   2.3715   7.4108
 POO  H301  H  HCH2   0   0.231   1.3563   1.7528   6.9191
 POO  H302  H  HCH2   0   0.179   0.6599   2.7907   5.6755
 POO  H311  H  HCH3   0   0.226   2.9902   0.8354   5.4828
 POO  H312  H  HCH3   0   0.248   2.5167   0.1045   3.9480
 POO  H313  H  HCH3   0   0.183   2.4547   1.8637   4.1459
 POO  H271  H  HCH2   0   0.179  -0.0196   1.7002   3.5001
 POO  H272  H  HCH2   0   0.224   0.2793  -0.0293   3.3470
 POO  H26   H  HCH1   0   0.228  -1.4377  -0.5138   5.0427
 POO  H251  H  HCH2   0   0.253  -3.4578   0.3125   3.8273
 POO  H252  H  HCH2   0   0.254  -2.4567   1.4201   2.9054
 POO  H241  H  HCH3   0   0.262  -2.9136  -2.5478   2.0721
 POO  H242  H  HCH3   0   0.247  -1.5711  -2.4645   3.2236
 POO  H243  H  HCH3   0   0.270  -3.1860  -1.9313   3.6852
 POO  H221  H  HCH2   0   0.295  -0.7112  -2.2678   0.9849
 POO  H222  H  HCH2   0   0.314  -2.1418  -1.9914   0.0367
 POO  H6    H  HCR6   0   0.238   1.4583  -1.6529   1.3677
 POO  H4    H  HCR6   0   0.233   4.6095   0.1416  -0.8966
 POO  H3    H  HCR6   0   0.227   3.0811   0.6676  -2.7336
 POO  H16   H  HCH1   0   0.223  -0.9075   0.4908  -4.2923
 POO  H171  H  HCH2   0   0.228  -0.2375   2.5984  -3.2182
 POO  H172  H  HCH2   0   0.212   1.4519   2.2599  -3.5368
 POO  H201  H  HCH2   0   0.208  -0.7221   2.6686  -5.6389
 POO  H202  H  HCH2   0   0.226   0.5824   3.7773  -5.2632
 POO  H211  H  HCH2   0   0.225   1.0888   2.4261  -7.3076
 POO  H212  H  HCH2   0   0.208   2.2586   2.1338  -6.0330
 POO  H191  H  HCH2   0   0.208  -0.1240   0.3521  -6.7192
 POO  H192  H  HCH2   0   0.226   1.5586  -0.0121  -7.0475
 POO  H181  H  HCH2   0   0.211   2.0605  -0.0965  -4.6382
 POO  H182  H  HCH2   0   0.227   0.7358  -1.1843  -5.0015
 POO  H11   H  HCR6   0   0.262  -2.3169  -2.8271  -2.2657
 POO  H12   H  HCR6   0   0.259  -4.6651  -2.9701  -2.9806
 POO  H13   H  HCR6   0   0.259  -5.9507  -0.9090  -3.4550
 POO  H14   H  HCR6   0   0.258  -4.8685   1.3020  -3.1870
 POO  H15   H  HCR6   0   0.256  -2.5249   1.4475  -2.4340

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
 POO  C28  C29   single    1.523  0.020  1.523
 POO  C28  C26   single    1.525  0.020  1.525
 POO  C28  H281  single    0.970  0.020  1.090
 POO  C28  H282  single    0.970  0.020  1.090
 POO  C29  C30   single    1.520  0.020  1.520
 POO  C29  H291  single    0.970  0.020  1.090
 POO  C29  H292  single    0.970  0.020  1.090
 POO  C30  N3    single    1.451  0.020  1.451
 POO  C30  H301  single    0.970  0.020  1.090
 POO  C30  H302  single    0.970  0.020  1.090
 POO  N3   C31   single    1.446  0.020  1.446
 POO  N3   C27   single    1.449  0.020  1.449
 POO  C31  H311  single    0.970  0.020  1.090
 POO  C31  H312  single    0.970  0.020  1.090
 POO  C31  H313  single    0.970  0.020  1.090
 POO  C27  C26   single    1.525  0.020  1.525
 POO  C27  H271  single    0.970  0.020  1.090
 POO  C27  H272  single    0.970  0.020  1.090
 POO  C26  C25   single    1.526  0.020  1.526
 POO  C26  H26   single    0.970  0.020  1.090
 POO  C25  N2    single    1.454  0.020  1.454
 POO  C25  H251  single    0.970  0.020  1.090
 POO  C25  H252  single    0.970  0.020  1.090
 POO  N2   C24   single    1.452  0.020  1.452
 POO  N2   C23   single    1.348  0.020  1.348
 POO  C24  H241  single    0.970  0.020  1.090
 POO  C24  H242  single    0.970  0.020  1.090
 POO  C24  H243  single    0.970  0.020  1.090
 POO  C23  O3    double    1.220  0.020  1.220
 POO  C23  C22   single    1.530  0.020  1.530
 POO  C22  N1    single    1.430  0.020  1.430
 POO  C22  H221  single    0.970  0.020  1.090
 POO  C22  H222  single    0.970  0.020  1.090
 POO  N1   C1    aromatic  1.371  0.020  1.371
 POO  N1   C9    aromatic  1.380  0.020  1.380
 POO  C1   C6    aromatic  1.391  0.020  1.391
 POO  C1   C2    aromatic  1.410  0.020  1.410
 POO  C6   C5    aromatic  1.387  0.020  1.387
 POO  C6   H6    single    0.930  0.020  1.080
 POO  C5   C8    single    1.521  0.020  1.521
 POO  C5   C4    aromatic  1.407  0.020  1.407
 POO  C8   O2    deloc     1.248  0.020  1.248
 POO  C8   O1    deloc     1.247  0.020  1.247
 POO  C4   C3    aromatic  1.380  0.020  1.380
 POO  C4   H4    single    0.930  0.020  1.080
 POO  C3   C2    aromatic  1.401  0.020  1.401
 POO  C3   H3    single    0.930  0.020  1.080
 POO  C2   C7    aromatic  1.435  0.020  1.435
 POO  C7   C16   single    1.497  0.020  1.497
 POO  C7   C9    aromatic  1.371  0.020  1.371
 POO  C16  C17   single    1.533  0.020  1.533
 POO  C16  C18   single    1.535  0.020  1.535
 POO  C16  H16   single    0.970  0.020  1.090
 POO  C17  C20   single    1.526  0.020  1.526
 POO  C17  H171  single    0.970  0.020  1.090
 POO  C17  H172  single    0.970  0.020  1.090
 POO  C20  C21   single    1.525  0.020  1.525
 POO  C20  H201  single    0.970  0.020  1.090
 POO  C20  H202  single    0.970  0.020  1.090
 POO  C21  C19   single    1.525  0.020  1.525
 POO  C21  H211  single    0.970  0.020  1.090
 POO  C21  H212  single    0.970  0.020  1.090
 POO  C19  C18   single    1.526  0.020  1.526
 POO  C19  H191  single    0.970  0.020  1.090
 POO  C19  H192  single    0.970  0.020  1.090
 POO  C18  H181  single    0.970  0.020  1.090
 POO  C18  H182  single    0.970  0.020  1.090
 POO  C9   C10   single    1.467  0.020  1.467
 POO  C10  C11   aromatic  1.396  0.020  1.396
 POO  C10  C15   aromatic  1.395  0.020  1.395
 POO  C11  C12   aromatic  1.387  0.020  1.387
 POO  C11  H11   single    0.930  0.020  1.080
 POO  C12  C13   aromatic  1.389  0.020  1.389
 POO  C12  H12   single    0.930  0.020  1.080
 POO  C13  C14   aromatic  1.389  0.020  1.389
 POO  C13  H13   single    0.930  0.020  1.080
 POO  C14  C15   aromatic  1.388  0.020  1.388
 POO  C14  H14   single    0.930  0.020  1.080
 POO  C15  H15   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
 POO  H282  C28  H281  106.69  3.000
 POO  H282  C28  C26   109.15  3.000
 POO  H281  C28  C26   110.44  3.000
 POO  H282  C28  C29   109.46  3.000
 POO  H281  C28  C29   110.65  3.000
 POO  C26   C28  C29   110.36  3.000
 POO  H292  C29  H291  106.87  3.000
 POO  H292  C29  C30   109.34  3.000
 POO  H291  C29  C30   109.30  3.000
 POO  H292  C29  C28   110.69  3.000
 POO  H291  C29  C28   109.81  3.000
 POO  C30   C29  C28   110.75  3.000
 POO  H302  C30  H301  106.58  3.000
 POO  H302  C30  N3    111.22  3.000
 POO  H301  C30  N3    108.63  3.000
 POO  H302  C30  C29   109.09  3.000
 POO  H301  C30  C29   109.99  3.000
 POO  N3    C30  C29   111.21  3.000
 POO  C27   N3   C31   111.17  3.000
 POO  C27   N3   C30   111.41  3.000
 POO  C31   N3   C30   111.44  3.000
 POO  H313  C31  H312  107.68  3.000
 POO  H313  C31  H311  107.53  3.000
 POO  H312  C31  H311  107.86  3.000
 POO  H313  C31  N3    113.10  3.000
 POO  H312  C31  N3    110.41  3.000
 POO  H311  C31  N3    110.07  3.000
 POO  H272  C27  H271  106.36  3.000
 POO  H272  C27  C26   110.10  3.000
 POO  H271  C27  C26   108.96  3.000
 POO  H272  C27  N3    108.12  3.000
 POO  H271  C27  N3    111.64  3.000
 POO  C26   C27  N3    111.52  3.000
 POO  H26   C26  C25   108.95  3.000
 POO  H26   C26  C27   107.74  3.000
 POO  C25   C26  C27   111.98  3.000
 POO  H26   C26  C28   107.94  3.000
 POO  C25   C26  C28   110.39  3.000
 POO  C27   C26  C28   109.73  3.000
 POO  H252  C25  H251  107.00  3.000
 POO  H252  C25  N2    108.75  3.000
 POO  H251  C25  N2    108.10  3.000
 POO  H252  C25  C26   110.19  3.000
 POO  H251  C25  C26   109.35  3.000
 POO  N2    C25  C26   113.25  3.000
 POO  C23   N2   C24   122.32  3.000
 POO  C23   N2   C25   120.39  3.000
 POO  C24   N2   C25   116.68  3.000
 POO  H243  C24  H242  107.87  3.000
 POO  H243  C24  H241  106.91  3.000
 POO  H242  C24  H241  108.54  3.000
 POO  H243  C24  N2    108.69  3.000
 POO  H242  C24  N2    112.85  3.000
 POO  H241  C24  N2    111.74  3.000
 POO  C22   C23  O3    120.19  3.000
 POO  C22   C23  N2    115.84  3.000
 POO  O3    C23  N2    123.97  3.000
 POO  H222  C22  H221  105.56  3.000
 POO  H222  C22  N1    110.10  3.000
 POO  H221  C22  N1    108.98  3.000
 POO  H222  C22  C23   109.80  3.000
 POO  H221  C22  C23   110.93  3.000
 POO  N1    C22  C23   111.31  3.000
 POO  C9    N1   C1    108.40  3.000
 POO  C9    N1   C22   125.84  3.000
 POO  C1    N1   C22   123.12  3.000
 POO  C2    C1   C6    122.58  3.000
 POO  C2    C1   N1    107.99  3.000
 POO  C6    C1   N1    129.43  3.000
 POO  H6    C6   C5    119.53  3.000
 POO  H6    C6   C1    121.91  3.000
 POO  C5    C6   C1    118.56  3.000
 POO  C4    C5   C8    120.52  3.000
 POO  C4    C5   C6    119.44  3.000
 POO  C8    C5   C6    120.05  3.000
 POO  O1    C8   O2    126.35  3.000
 POO  O1    C8   C5    116.80  3.000
 POO  O2    C8   C5    116.86  3.000
 POO  H4    C4   C3    119.39  3.000
 POO  H4    C4   C5    118.67  3.000
 POO  C3    C4   C5    121.94  3.000
 POO  H3    C3   C2    120.94  3.000
 POO  H3    C3   C4    119.66  3.000
 POO  C2    C3   C4    119.40  3.000
 POO  C7    C2   C3    134.79  3.000
 POO  C7    C2   C1    107.12  3.000
 POO  C3    C2   C1    118.08  3.000
 POO  C9    C7   C16   125.98  3.000
 POO  C9    C7   C2    106.16  3.000
 POO  C16   C7   C2    127.84  3.000
 POO  H16   C16  C18   106.66  3.000
 POO  H16   C16  C17   106.89  3.000
 POO  C18   C16  C17   110.75  3.000
 POO  H16   C16  C7    107.26  3.000
 POO  C18   C16  C7    112.59  3.000
 POO  C17   C16  C7    112.30  3.000
 POO  H172  C17  H171  106.37  3.000
 POO  H172  C17  C20   109.06  3.000
 POO  H171  C17  C20   110.37  3.000
 POO  H172  C17  C16   109.83  3.000
 POO  H171  C17  C16   109.45  3.000
 POO  C20   C17  C16   111.62  3.000
 POO  H202  C20  H201  106.41  3.000
 POO  H202  C20  C21   110.36  3.000
 POO  H201  C20  C21   109.42  3.000
 POO  H202  C20  C17   109.90  3.000
 POO  H201  C20  C17   109.36  3.000
 POO  C21   C20  C17   111.27  3.000
 POO  H212  C21  H211  106.58  3.000
 POO  H212  C21  C19   109.23  3.000
 POO  H211  C21  C19   110.26  3.000
 POO  H212  C21  C20   109.15  3.000
 POO  H211  C21  C20   110.38  3.000
 POO  C19   C21  C20   111.12  3.000
 POO  H192  C19  H191  106.41  3.000
 POO  H192  C19  C18   110.05  3.000
 POO  H191  C19  C18   109.06  3.000
 POO  H192  C19  C21   110.36  3.000
 POO  H191  C19  C21   109.30  3.000
 POO  C18   C19  C21   111.50  3.000
 POO  H182  C18  H181  106.41  3.000
 POO  H182  C18  C19   110.09  3.000
 POO  H181  C18  C19   109.27  3.000
 POO  H182  C18  C16   109.48  3.000
 POO  H181  C18  C16   110.11  3.000
 POO  C19   C18  C16   111.36  3.000
 POO  C10   C9   C7    128.28  3.000
 POO  C10   C9   N1    121.44  3.000
 POO  C7    C9   N1    110.24  3.000
 POO  C15   C10  C11   118.87  3.000
 POO  C15   C10  C9    120.09  3.000
 POO  C11   C10  C9    121.04  3.000
 POO  H11   C11  C12   119.60  3.000
 POO  H11   C11  C10   119.87  3.000
 POO  C12   C11  C10   120.52  3.000
 POO  H12   C12  C13   120.11  3.000
 POO  H12   C12  C11   119.72  3.000
 POO  C13   C12  C11   120.17  3.000
 POO  H13   C13  C14   120.17  3.000
 POO  H13   C13  C12   120.10  3.000
 POO  C14   C13  C12   119.73  3.000
 POO  H14   C14  C15   119.73  3.000
 POO  H14   C14  C13   120.15  3.000
 POO  C15   C14  C13   120.13  3.000
 POO  H15   C15  C14   120.01  3.000
 POO  H15   C15  C10   119.41  3.000
 POO  C14   C15  C10   120.58  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
 POO  CONST_01  C5    C6   C1   N1    180.00   0.0  0
 POO  CONST_02  C3    C2   C1   N1    180.00   0.0  0
 POO  CONST_03  C7    C2   C1   N1      0.00   0.0  0
 POO  CONST_04  C2    C7   C9   N1      0.00   0.0  0
 POO  CONST_07  C7    C9   N1   C1      0.00   0.0  0
 POO  CONST_08  C10   C9   N1   C1    180.00   0.0  0
 POO  CONST_09  C4    C5   C6   C1      0.00   0.0  0
 POO  CONST_10  C4    C3   C2   C1      0.00   0.0  0
 POO  CONST_11  C9    C7   C2   C1      0.00   0.0  0
 POO  CONST_12  C9    N1   C1   C6    180.00   0.0  0
 POO  CONST_13  C3    C2   C1   C6      0.00   0.0  0
 POO  CONST_14  C7    C2   C1   C6    180.00   0.0  0
 POO  CONST_15  C3    C4   C5   C6      0.00   0.0  0
 POO  CONST_16  C2    C1   C6   C5      0.00   0.0  0
 POO  CONST_17  C2    C3   C4   C5      0.00   0.0  0
 POO  CONST_18  C7    C2   C3   C4    180.00   0.0  0
 POO  CONST_19  C9    C7   C2   C3    180.00   0.0  0
 POO  CONST_20  C9    N1   C1   C2      0.00   0.0  0
 POO  CONST_21  C10   C9   C7   C2    180.00   0.0  0
 POO  CONST_24  C12   C11  C10  C9    180.00   0.0  0
 POO  CONST_25  C14   C15  C10  C9    180.00   0.0  0
 POO  CONST_26  C13   C12  C11  C10     0.00   0.0  0
 POO  CONST_27  C13   C14  C15  C10     0.00   0.0  0
 POO  CONST_28  C14   C15  C10  C11     0.00   0.0  0
 POO  CONST_29  C14   C13  C12  C11     0.00   0.0  0
 POO  CONST_30  C15   C10  C11  C12     0.00   0.0  0
 POO  CONST_31  C15   C14  C13  C12     0.00   0.0  0
 POO  CONST_32  C16   C7   C9   N1    180.00   0.0  0
 POO  CONST_33  C16   C7   C2   C1    180.00   0.0  0
 POO  CONST_34  C16   C7   C2   C3      0.00   0.0  0
 POO  CONST_35  C10   C9   C7   C16     0.00   0.0  0
 POO  CONST_36  C6    C1   N1   C22     0.00   0.0  0
 POO  CONST_37  C2    C1   N1   C22   180.00   0.0  0
 POO  CONST_40  C8    C5   C6   C1    180.00   0.0  0
 POO  CONST_41  C3    C4   C5   C8    180.00   0.0  0
 POO  CONST_42  H6    C6   C1   N1      0.00   0.0  0
 POO  CONST_43  H3    C3   C2   C1    180.00   0.0  0
 POO  CONST_44  H4    C4   C5   C6    180.00   0.0  0
 POO  CONST_45  H11   C11  C10  C9      0.00   0.0  0
 POO  CONST_46  H15   C15  C10  C9      0.00   0.0  0
 POO  CONST_47  H12   C12  C11  C10   180.00   0.0  0
 POO  CONST_48  H14   C14  C15  C10   180.00   0.0  0
 POO  CONST_49  H13   C13  C12  C11   180.00   0.0  0
 POO  CONST_50  O3    C23  N2   C25     0.00   0.0  0
 POO  CONST_51  C22   C23  N2   C25   180.00   0.0  0
 POO  CONST_52  O3    C23  N2   C24   180.00   0.0  0
 POO  CONST_53  C22   C23  N2   C24     0.00   0.0  0
 POO  Var_01    N3    C30  C29  C28   -55.86  30.0  1
 POO  Var_02    C27   N3   C30  C29    59.09  30.0  1
 POO  Var_03    C26   C28  C29  C30    53.39  30.0  1
 POO  Var_04    C26   C27  N3   C30   -60.00  30.0  1
 POO  Var_05    C21   C20  C17  C16   -55.48  30.0  1
 POO  Var_06    C21   C19  C18  C16    55.47  30.0  1
 POO  Var_07    C19   C21  C20  C17    55.49  30.0  1
 POO  Var_08    C18   C19  C21  C20   -55.63  30.0  1
 POO  Var_09    C1    N1   C22  C23    77.57  30.0  2
 POO  Var_10    O2    C8   C5   C6      3.19  30.0  2
 POO  Var_11    H311  C31  N3   C30    59.18  30.0  3
 POO  Var_12    C24   N2   C25  C26    70.73  30.0  3
 POO  Var_13    N1    C22  C23  N2   -170.60  30.0  3
 POO  Var_14    H241  C24  N2   C25   141.53  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
 POO  chir_01  C26  C28  C27  C25  positiv
 POO  chir_02  C16  C7   C17  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
 POO  plan-1  C9   0.020
 POO  plan-1  C10  0.020
 POO  plan-1  C11  0.020
 POO  plan-1  C12  0.020
 POO  plan-1  C13  0.020
 POO  plan-1  C14  0.020
 POO  plan-1  C15  0.020
 POO  plan-1  H11  0.020
 POO  plan-1  H12  0.020
 POO  plan-1  H13  0.020
 POO  plan-1  H14  0.020
 POO  plan-1  H15  0.020
 POO  plan-2  C22  0.020
 POO  plan-2  N1   0.020
 POO  plan-2  C1   0.020
 POO  plan-2  C6   0.020
 POO  plan-2  C5   0.020
 POO  plan-2  C8   0.020
 POO  plan-2  C4   0.020
 POO  plan-2  C3   0.020
 POO  plan-2  C2   0.020
 POO  plan-2  C7   0.020
 POO  plan-2  C16  0.020
 POO  plan-2  C9   0.020
 POO  plan-2  C10  0.020
 POO  plan-2  H6   0.020
 POO  plan-2  H4   0.020
 POO  plan-2  H3   0.020
 POO  plan-3  C5   0.020
 POO  plan-3  C8   0.020
 POO  plan-3  O2   0.020
 POO  plan-3  O1   0.020
 POO  plan-4  C25  0.020
 POO  plan-4  N2   0.020
 POO  plan-4  C24  0.020
 POO  plan-4  C23  0.020
 POO  plan-4  O3   0.020
 POO  plan-4  C22  0.020

