# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 05:38:31 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 1-[3-(5-fluoranyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1
#
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
 OJA  OJA  1-[3-(5-fluoranyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine  ligand  72  34  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_OJA
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
 OJA  C01   C  CH3   0  -0.683   -7.9788   4.4130   0.7741
 OJA  C02   C  CH1   0  -0.042   -8.3074   2.9596   1.1101
 OJA  C03   C  CH3   0  -0.683   -9.8023   2.8516   1.4028
 OJA  N04   N  NT    0  -0.417   -7.9063   2.0566   0.0283
 OJA  C05   C  CH2   0  -0.295   -8.2234   0.6653   0.3203
 OJA  C06   C  CH2   0  -0.328   -7.8239  -0.2437  -0.8359
 OJA  N07   N  NT    0  -0.413   -6.4185  -0.1637  -1.1916
 OJA  C08   C  CH2   0  -0.295   -5.5469  -0.8326  -0.2399
 OJA  C09   C  CH2   0  -0.272   -4.1616  -1.1146  -0.8063
 OJA  N10   N  NH1   0  -0.603   -3.3820  -1.8444   0.1775
 OJA  C11   C  CH1   0  -0.069   -2.0490  -2.2317  -0.2485
 OJA  C12   C  CH2   0  -0.435   -1.4306  -3.1500   0.7956
 OJA  C13   C  CH2   0  -0.311   -0.0256  -3.5929   0.4171
 OJA  N14   N  NT    0  -0.515    0.8343  -2.4506   0.1702
 OJA  C15   C  CH2   0  -0.300    0.3032  -1.5647  -0.8613
 OJA  C16   C  CH2   0  -0.450   -1.0886  -1.0695  -0.5052
 OJA  C17   C  CR6   0   0.402    2.2110  -2.6541   0.1950
 OJA  C18   C  CR16  0  -0.373    2.7844  -3.9263   0.3149
 OJA  C19   C  CR16  0  -0.224    4.1632  -4.0762   0.3961
 OJA  C20   C  CR16  0  -0.351    5.0098  -2.9858   0.3343
 OJA  C21   C  CR6   0   0.082    4.4611  -1.7069   0.2042
 OJA  C22   C  CR16  0  -0.414    3.0801  -1.5536   0.1475
 OJA  C23   C  CR5   0   0.363    5.3422  -0.5427   0.1507
 OJA  C24   C  CR15  0  -0.456    6.6034  -0.3835   0.6726
 OJA  C25   C  CR56  0   0.092    7.0261   0.9373   0.3545
 OJA  C26   C  CR16  0  -0.514    8.1922   1.6712   0.6123
 OJA  C27   C  CR6   0   0.515    8.2491   2.9527   0.1250
 OJA  F28   F  F     0  -0.328    9.3596   3.6857   0.3517
 OJA  C29   C  CR16  0  -0.439    7.2160   3.5497  -0.6028
 OJA  C30   C  CR16  0  -0.292    6.0586   2.8395  -0.8585
 OJA  C31   C  CR56  0   0.334    5.9734   1.5387  -0.3710
 OJA  N32   N  NR15  0  -0.745    4.9670   0.6212  -0.4659
 OJA  C33   C  CH2   0  -0.335   -6.1002   1.2345  -1.4312
 OJA  C34   C  CH2   0  -0.294   -6.4907   2.1711  -0.2931
 OJA  H011  H  HCH3  0   0.219   -8.4138   4.6926  -0.1876
 OJA  H012  H  HCH3  0   0.232   -8.3980   5.0708   1.5358
 OJA  H013  H  HCH3  0   0.234   -6.9092   4.6137   0.7357
 OJA  H02   H  HCH1  0   0.182   -7.7647   2.6967   2.0376
 OJA  H031  H  HCH3  0   0.219  -10.3858   3.0113   0.4937
 OJA  H032  H  HCH3  0   0.234  -10.0891   1.8901   1.8262
 OJA  H033  H  HCH3  0   0.232  -10.0912   3.6139   2.1266
 OJA  H051  H  HCH2  0   0.189   -7.7343   0.3271   1.2516
 OJA  H052  H  HCH2  0   0.241   -9.2969   0.5520   0.4715
 OJA  H341  H  HCH2  0   0.242   -6.2630   3.1852  -0.6209
 OJA  H342  H  HCH2  0   0.188   -5.8584   1.9805   0.5924
 OJA  H061  H  HCH2  0   0.237   -8.0814  -1.2761  -0.5894
 OJA  H062  H  HCH2  0   0.227   -8.4149   0.0341  -1.7154
 OJA  H081  H  HCH2  0   0.196   -5.4322  -0.2853   0.7094
 OJA  H082  H  HCH2  0   0.231   -6.0054  -1.7902   0.0189
 OJA  H331  H  HCH2  0   0.240   -5.0357   1.3514  -1.6391
 OJA  H332  H  HCH2  0   0.229   -6.6314   1.5496  -2.3355
 OJA  H091  H  HCH2  0   0.217   -4.2587  -1.7337  -1.7027
 OJA  H092  H  HCH2  0   0.198   -3.6855  -0.1764  -1.1242
 OJA  H10   H  HNH1  0   0.333   -3.3046  -1.2848   1.0210
 OJA  H11   H  HCH1  0   0.216   -2.1585  -2.7984  -1.1828
 OJA  H121  H  HCH2  0   0.219   -1.3915  -2.6274   1.7578
 OJA  H122  H  HCH2  0   0.239   -2.0551  -4.0348   0.9344
 OJA  H161  H  HCH2  0   0.240   -1.4490  -0.4377  -1.3196
 OJA  H162  H  HCH2  0   0.217   -1.0371  -0.4437   0.3927
 OJA  H131  H  HCH2  0   0.251    0.3842  -4.1766   1.2413
 OJA  H132  H  HCH2  0   0.210   -0.0704  -4.2577  -0.4598
 OJA  H151  H  HCH2  0   0.253    0.9627  -0.7099  -0.9923
 OJA  H152  H  HCH2  0   0.216    0.2691  -2.0902  -1.8283
 OJA  H18   H  HCR6  0   0.270    2.1686  -4.8143   0.3307
 OJA  H22   H  HCR6  0   0.256    2.6635  -0.5546   0.1155
 OJA  H19   H  HCR6  0   0.256    4.5775  -5.0724   0.4851
 OJA  H20   H  HCR6  0   0.248    6.0827  -3.1213   0.3651
 OJA  H24   H  HCR5  0   0.254    7.1471  -1.1157   1.2483
 OJA  H32   H  HNR5  0   0.411    4.1270   0.7447  -1.0071
 OJA  H26   H  HCR6  0   0.267    9.0190   1.2472   1.1678
 OJA  H29   H  HCR6  0   0.273    7.3289   4.5645  -0.9604
 OJA  H30   H  HCR6  0   0.271    5.2499   3.2885  -1.4198

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
 OJA  C01  C02   single    1.527  0.020  1.527
 OJA  C02  C03   single    1.527  0.020  1.527
 OJA  C02  N04   single    1.465  0.020  1.465
 OJA  N04  C05   single    1.457  0.020  1.457
 OJA  N04  C34   single    1.456  0.020  1.456
 OJA  C05  C06   single    1.524  0.020  1.524
 OJA  C06  N07   single    1.452  0.020  1.452
 OJA  N07  C08   single    1.454  0.020  1.454
 OJA  N07  C33   single    1.454  0.020  1.454
 OJA  C08  C09   single    1.523  0.020  1.523
 OJA  C09  N10   single    1.452  0.020  1.452
 OJA  N10  C11   single    1.452  0.020  1.452
 OJA  C11  C12   single    1.522  0.020  1.522
 OJA  C11  C16   single    1.529  0.020  1.529
 OJA  C12  C13   single    1.521  0.020  1.521
 OJA  C13  N14   single    1.451  0.020  1.451
 OJA  N14  C15   single    1.460  0.020  1.460
 OJA  N14  C17   single    1.392  0.020  1.392
 OJA  C15  C16   single    1.520  0.020  1.520
 OJA  C17  C18   aromatic  1.401  0.020  1.401
 OJA  C17  C22   aromatic  1.403  0.020  1.403
 OJA  C18  C19   aromatic  1.389  0.020  1.389
 OJA  C19  C20   aromatic  1.382  0.020  1.382
 OJA  C20  C21   aromatic  1.398  0.020  1.398
 OJA  C21  C22   aromatic  1.391  0.020  1.391
 OJA  C21  C23   single    1.461  0.020  1.461
 OJA  C23  C24   aromatic  1.374  0.020  1.374
 OJA  C23  N32   aromatic  1.370  0.020  1.370
 OJA  C24  C25   aromatic  1.423  0.020  1.423
 OJA  C25  C26   aromatic  1.402  0.020  1.402
 OJA  C25  C31   aromatic  1.413  0.020  1.413
 OJA  C26  C27   aromatic  1.372  0.020  1.372
 OJA  C27  F28   single    1.350  0.020  1.350
 OJA  C27  C29   aromatic  1.398  0.020  1.398
 OJA  C29  C30   aromatic  1.382  0.020  1.382
 OJA  C30  C31   aromatic  1.392  0.020  1.392
 OJA  C31  N32   aromatic  1.365  0.020  1.365
 OJA  C33  C34   single    1.525  0.020  1.525
 OJA  C01  H011  single    0.970  0.020  1.090
 OJA  C01  H012  single    0.970  0.020  1.090
 OJA  C01  H013  single    0.970  0.020  1.090
 OJA  C02  H02   single    0.970  0.020  1.090
 OJA  C03  H031  single    0.970  0.020  1.090
 OJA  C03  H032  single    0.970  0.020  1.090
 OJA  C03  H033  single    0.970  0.020  1.090
 OJA  C05  H051  single    0.970  0.020  1.090
 OJA  C05  H052  single    0.970  0.020  1.090
 OJA  C34  H341  single    0.970  0.020  1.090
 OJA  C34  H342  single    0.970  0.020  1.090
 OJA  C06  H061  single    0.970  0.020  1.090
 OJA  C06  H062  single    0.970  0.020  1.090
 OJA  C08  H081  single    0.970  0.020  1.090
 OJA  C08  H082  single    0.970  0.020  1.090
 OJA  C33  H331  single    0.970  0.020  1.090
 OJA  C33  H332  single    0.970  0.020  1.090
 OJA  C09  H091  single    0.970  0.020  1.090
 OJA  C09  H092  single    0.970  0.020  1.090
 OJA  N10  H10   single    0.890  0.020  1.040
 OJA  C11  H11   single    0.970  0.020  1.090
 OJA  C12  H121  single    0.970  0.020  1.090
 OJA  C12  H122  single    0.970  0.020  1.090
 OJA  C16  H161  single    0.970  0.020  1.090
 OJA  C16  H162  single    0.970  0.020  1.090
 OJA  C13  H131  single    0.970  0.020  1.090
 OJA  C13  H132  single    0.970  0.020  1.090
 OJA  C15  H151  single    0.970  0.020  1.090
 OJA  C15  H152  single    0.970  0.020  1.090
 OJA  C18  H18   single    0.930  0.020  1.080
 OJA  C22  H22   single    0.930  0.020  1.080
 OJA  C19  H19   single    0.930  0.020  1.080
 OJA  C20  H20   single    0.930  0.020  1.080
 OJA  C24  H24   single    0.930  0.020  1.080
 OJA  N32  H32   single    0.860  0.020  1.020
 OJA  C26  H26   single    0.930  0.020  1.080
 OJA  C29  H29   single    0.930  0.020  1.080
 OJA  C30  H30   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
 OJA  H013  C01  H012  106.92  3.000
 OJA  H013  C01  H011  108.24  3.000
 OJA  H012  C01  H011  107.92  3.000
 OJA  H013  C01  C02   113.23  3.000
 OJA  H012  C01  C02   109.74  3.000
 OJA  H011  C01  C02   110.59  3.000
 OJA  H02   C02  N04   109.77  3.000
 OJA  H02   C02  C03   107.62  3.000
 OJA  N04   C02  C03   111.46  3.000
 OJA  H02   C02  C01   107.76  3.000
 OJA  N04   C02  C01   111.41  3.000
 OJA  C03   C02  C01   108.66  3.000
 OJA  H033  C03  H032  106.83  3.000
 OJA  H033  C03  H031  107.99  3.000
 OJA  H032  C03  H031  108.18  3.000
 OJA  H033  C03  C02   109.71  3.000
 OJA  H032  C03  C02   113.25  3.000
 OJA  H031  C03  C02   110.68  3.000
 OJA  C34   N04  C05   109.33  3.000
 OJA  C34   N04  C02   112.38  3.000
 OJA  C05   N04  C02   112.41  3.000
 OJA  H052  C05  H051  106.69  3.000
 OJA  H052  C05  C06   107.54  3.000
 OJA  H051  C05  C06   109.93  3.000
 OJA  H052  C05  N04   109.97  3.000
 OJA  H051  C05  N04   111.40  3.000
 OJA  C06   C05  N04   111.14  3.000
 OJA  H062  C06  H061  107.08  3.000
 OJA  H062  C06  N07   108.16  3.000
 OJA  H061  C06  N07   109.60  3.000
 OJA  H062  C06  C05   108.45  3.000
 OJA  H061  C06  C05   109.31  3.000
 OJA  N07   C06  C05   114.00  3.000
 OJA  C33   N07  C08   114.78  3.000
 OJA  C33   N07  C06   107.77  3.000
 OJA  C08   N07  C06   113.24  3.000
 OJA  H082  C08  H081  105.96  3.000
 OJA  H082  C08  C09   107.90  3.000
 OJA  H081  C08  C09   108.53  3.000
 OJA  H082  C08  N07   107.86  3.000
 OJA  H081  C08  N07   113.45  3.000
 OJA  C09   C08  N07   112.78  3.000
 OJA  H092  C09  H091  106.53  3.000
 OJA  H092  C09  N10   113.10  3.000
 OJA  H091  C09  N10   108.58  3.000
 OJA  H092  C09  C08   110.09  3.000
 OJA  H091  C09  C08   109.20  3.000
 OJA  N10   C09  C08   109.24  3.000
 OJA  H10   N10  C11   108.71  3.000
 OJA  H10   N10  C09   109.08  3.000
 OJA  C11   N10  C09   115.35  3.000
 OJA  H11   C11  C16   108.18  3.000
 OJA  H11   C11  C12   108.23  3.000
 OJA  C16   C11  C12   108.57  3.000
 OJA  H11   C11  N10   107.20  3.000
 OJA  C16   C11  N10   115.03  3.000
 OJA  C12   C11  N10   109.43  3.000
 OJA  H122  C12  H121  107.18  3.000
 OJA  H122  C12  C13   108.91  3.000
 OJA  H121  C12  C13   108.93  3.000
 OJA  H122  C12  C11   110.10  3.000
 OJA  H121  C12  C11   109.22  3.000
 OJA  C13   C12  C11   112.35  3.000
 OJA  H132  C13  H131  107.11  3.000
 OJA  H132  C13  N14   111.33  3.000
 OJA  H131  C13  N14   109.12  3.000
 OJA  H132  C13  C12   109.65  3.000
 OJA  H131  C13  C12   108.36  3.000
 OJA  N14   C13  C12   111.13  3.000
 OJA  C17   N14  C15   117.46  3.000
 OJA  C17   N14  C13   117.91  3.000
 OJA  C15   N14  C13   112.48  3.000
 OJA  H152  C15  H151  106.74  3.000
 OJA  H152  C15  C16   109.45  3.000
 OJA  H151  C15  C16   109.11  3.000
 OJA  H152  C15  N14   110.02  3.000
 OJA  H151  C15  N14   109.97  3.000
 OJA  C16   C15  N14   111.43  3.000
 OJA  H162  C16  H161  107.23  3.000
 OJA  H162  C16  C15   109.58  3.000
 OJA  H161  C16  C15   108.43  3.000
 OJA  H162  C16  C11   109.02  3.000
 OJA  H161  C16  C11   110.95  3.000
 OJA  C15   C16  C11   111.52  3.000
 OJA  C22   C17  C18   117.50  3.000
 OJA  C22   C17  N14   119.83  3.000
 OJA  C18   C17  N14   122.63  3.000
 OJA  H18   C18  C19   118.43  3.000
 OJA  H18   C18  C17   120.95  3.000
 OJA  C19   C18  C17   120.62  3.000
 OJA  H19   C19  C20   119.69  3.000
 OJA  H19   C19  C18   118.94  3.000
 OJA  C20   C19  C18   121.35  3.000
 OJA  H20   C20  C21   120.44  3.000
 OJA  H20   C20  C19   120.50  3.000
 OJA  C21   C20  C19   119.06  3.000
 OJA  C23   C21  C22   120.64  3.000
 OJA  C23   C21  C20   119.72  3.000
 OJA  C22   C21  C20   119.64  3.000
 OJA  H22   C22  C21   119.01  3.000
 OJA  H22   C22  C17   119.10  3.000
 OJA  C21   C22  C17   121.82  3.000
 OJA  N32   C23  C24   108.90  3.000
 OJA  N32   C23  C21   121.90  3.000
 OJA  C24   C23  C21   129.19  3.000
 OJA  H24   C24  C25   126.85  3.000
 OJA  H24   C24  C23   125.93  3.000
 OJA  C25   C24  C23   107.18  3.000
 OJA  C31   C25  C26   119.44  3.000
 OJA  C31   C25  C24   106.77  3.000
 OJA  C26   C25  C24   133.80  3.000
 OJA  H26   C26  C27   121.09  3.000
 OJA  H26   C26  C25   121.64  3.000
 OJA  C27   C26  C25   117.27  3.000
 OJA  C29   C27  F28   117.62  3.000
 OJA  C29   C27  C26   123.58  3.000
 OJA  F28   C27  C26   118.80  3.000
 OJA  H29   C29  C30   120.55  3.000
 OJA  H29   C29  C27   119.71  3.000
 OJA  C30   C29  C27   119.74  3.000
 OJA  H30   C30  C31   121.58  3.000
 OJA  H30   C30  C29   120.58  3.000
 OJA  C31   C30  C29   117.83  3.000
 OJA  N32   C31  C30   130.47  3.000
 OJA  N32   C31  C25   107.39  3.000
 OJA  C30   C31  C25   122.14  3.000
 OJA  H32   N32  C31   124.74  3.000
 OJA  H32   N32  C23   125.09  3.000
 OJA  C31   N32  C23   109.75  3.000
 OJA  H332  C33  H331  106.56  3.000
 OJA  H332  C33  C34   108.38  3.000
 OJA  H331  C33  C34   109.04  3.000
 OJA  H332  C33  N07   107.86  3.000
 OJA  H331  C33  N07   110.37  3.000
 OJA  C34   C33  N07   114.31  3.000
 OJA  H342  C34  H341  106.39  3.000
 OJA  H342  C34  C33   110.23  3.000
 OJA  H341  C34  C33   107.07  3.000
 OJA  H342  C34  N04   111.46  3.000
 OJA  H341  C34  N04   110.04  3.000
 OJA  C33   C34  N04   111.43  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
 OJA  CONST_01  C20   C19  C18  C17     0.00   0.0  0
 OJA  CONST_02  C20   C21  C22  C17     0.00   0.0  0
 OJA  CONST_03  C23   C21  C22  C17   180.00   0.0  0
 OJA  CONST_04  C21   C22  C17  C18     0.00   0.0  0
 OJA  CONST_05  C21   C20  C19  C18     0.00   0.0  0
 OJA  CONST_06  C22   C17  C18  C19     0.00   0.0  0
 OJA  CONST_07  C22   C21  C20  C19     0.00   0.0  0
 OJA  CONST_08  C23   C21  C20  C19   180.00   0.0  0
 OJA  CONST_11  C25   C24  C23  C21   180.00   0.0  0
 OJA  CONST_12  C31   N32  C23  C21   180.00   0.0  0
 OJA  CONST_15  C26   C25  C24  C23   180.00   0.0  0
 OJA  CONST_16  C31   C25  C24  C23     0.00   0.0  0
 OJA  CONST_17  C25   C31  N32  C23     0.00   0.0  0
 OJA  CONST_18  C30   C31  N32  C23   180.00   0.0  0
 OJA  CONST_19  C31   N32  C23  C24     0.00   0.0  0
 OJA  CONST_20  C27   C26  C25  C24   180.00   0.0  0
 OJA  CONST_21  C30   C31  C25  C24   180.00   0.0  0
 OJA  CONST_22  N32   C31  C25  C24     0.00   0.0  0
 OJA  CONST_23  N32   C23  C24  C25     0.00   0.0  0
 OJA  CONST_24  C29   C27  C26  C25     0.00   0.0  0
 OJA  CONST_25  C29   C30  C31  C25     0.00   0.0  0
 OJA  CONST_26  C30   C31  C25  C26     0.00   0.0  0
 OJA  CONST_27  N32   C31  C25  C26   180.00   0.0  0
 OJA  CONST_28  C30   C29  C27  C26     0.00   0.0  0
 OJA  CONST_29  C31   C25  C26  C27     0.00   0.0  0
 OJA  CONST_30  C31   C30  C29  C27     0.00   0.0  0
 OJA  CONST_31  N32   C31  C30  C29   180.00   0.0  0
 OJA  CONST_32  C19   C18  C17  N14   180.00   0.0  0
 OJA  CONST_33  C21   C22  C17  N14   180.00   0.0  0
 OJA  CONST_34  F28   C27  C26  C25   180.00   0.0  0
 OJA  CONST_35  C30   C29  C27  F28   180.00   0.0  0
 OJA  CONST_36  H18   C18  C17  N14     0.00   0.0  0
 OJA  CONST_37  H22   C22  C17  N14     0.00   0.0  0
 OJA  CONST_38  H19   C19  C18  C17   180.00   0.0  0
 OJA  CONST_39  H20   C20  C19  C18   180.00   0.0  0
 OJA  CONST_40  H24   C24  C23  C21     0.00   0.0  0
 OJA  CONST_41  H32   N32  C23  C21     0.00   0.0  0
 OJA  CONST_42  H26   C26  C25  C24     0.00   0.0  0
 OJA  CONST_43  H30   C30  C31  C25   180.00   0.0  0
 OJA  CONST_44  H29   C29  C27  C26   180.00   0.0  0
 OJA  Var_01    N07   C06  C05  N04    57.40  30.0  1
 OJA  Var_02    N07   C33  C34  N04   -55.93  30.0  1
 OJA  Var_03    C33   C34  N04  C05    55.12  30.0  1
 OJA  Var_04    C33   N07  C06  C05   -53.67  30.0  1
 OJA  Var_05    C34   N04  C05  C06   -55.80  30.0  1
 OJA  Var_06    C34   C33  N07  C06    52.98  30.0  1
 OJA  Var_07    N14   C13  C12  C11    55.54  30.0  1
 OJA  Var_08    N14   C15  C16  C11   -55.91  30.0  1
 OJA  Var_09    C15   N14  C13  C12   -56.57  30.0  1
 OJA  Var_10    C16   C15  N14  C13    57.21  30.0  1
 OJA  Var_11    C18   C17  N14  C13     6.48  30.0  2
 OJA  Var_12    C05   N04  C02  C01  -179.37  30.0  3
 OJA  Var_13    C09   C08  N07  C06   162.64  30.0  3
 OJA  Var_14    N10   C09  C08  N07  -176.97  30.0  3
 OJA  Var_15    C11   N10  C09  C08   177.59  30.0  3
 OJA  Var_16    H011  C01  C02  N04    54.03  30.0  3
 OJA  Var_17    H031  C03  C02  N04   -54.34  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
 OJA  chir_01  C11  N10  C12  C16  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
 OJA  plan-1  N14  0.020
 OJA  plan-1  C17  0.020
 OJA  plan-1  C18  0.020
 OJA  plan-1  C19  0.020
 OJA  plan-1  C20  0.020
 OJA  plan-1  C21  0.020
 OJA  plan-1  C22  0.020
 OJA  plan-1  C23  0.020
 OJA  plan-1  H18  0.020
 OJA  plan-1  H22  0.020
 OJA  plan-1  H19  0.020
 OJA  plan-1  H20  0.020
 OJA  plan-2  C21  0.020
 OJA  plan-2  C23  0.020
 OJA  plan-2  C24  0.020
 OJA  plan-2  C25  0.020
 OJA  plan-2  C26  0.020
 OJA  plan-2  C27  0.020
 OJA  plan-2  F28  0.020
 OJA  plan-2  C29  0.020
 OJA  plan-2  C30  0.020
 OJA  plan-2  C31  0.020
 OJA  plan-2  N32  0.020
 OJA  plan-2  H24  0.020
 OJA  plan-2  H32  0.020
 OJA  plan-2  H26  0.020
 OJA  plan-2  H29  0.020
 OJA  plan-2  H30  0.020

