# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 12:30:44 2020
#   Inital geometry file: a 192 line input string
#   Ligand name: N-(10-hydroxydecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)CCCCCCCCCO)C(=O)NCCC1CCCCC1
#
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
 JJ1  JJ1  N-(10-hydroxydecanoyl)-L-seryl-N-(2-cyclohexylethyl)-L-lysinamide  ligand  88  36  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JJ1
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
 JJ1  O4    O  O     0  -0.483    0.6431  -0.1404   0.9777
 JJ1  C6    C  C     0   0.562    0.7910   0.1254  -0.2047
 JJ1  N1    N  NH1   0  -0.626    1.8666  -0.2198  -0.9244
 JJ1  C1    C  CH1   0  -0.233    3.0287  -0.8786  -0.3832
 JJ1  C2    C  CH2   0  -0.407    3.1332  -2.3402  -0.8386
 JJ1  C3    C  CH2   0  -0.425    1.9280  -3.1840  -0.4482
 JJ1  C4    C  CH2   0  -0.425    2.0931  -4.6437  -0.8509
 JJ1  C5    C  CH2   0  -0.272    0.8787  -5.4880  -0.4967
 JJ1  N     N  NH2   0  -0.801    1.0736  -6.8761  -0.8906
 JJ1  C     C  C     0   0.570    4.2771  -0.1220  -0.8299
 JJ1  N3    N  NH1   0  -0.642    5.3208  -0.2137  -0.0017
 JJ1  C19   C  CH2   0  -0.237    6.6262   0.3349  -0.3152
 JJ1  C20   C  CH2   0  -0.467    7.5863   0.1140   0.8429
 JJ1  C21   C  CH1   0  -0.229    9.0224   0.5286   0.5303
 JJ1  C26   C  CH2   0  -0.413    9.9539   0.1285   1.6760
 JJ1  C25   C  CH2   0  -0.432   11.4022   0.5219   1.4043
 JJ1  C24   C  CH2   0  -0.429   11.5239   2.0146   1.1182
 JJ1  C23   C  CH2   0  -0.428   10.6063   2.4236  -0.0285
 JJ1  C22   C  CH2   0  -0.426    9.1582   2.0247   0.2427
 JJ1  O     O  O     0  -0.496    4.3133   0.4783  -1.8955
 JJ1  C7    C  CH1   0  -0.243   -0.2566   0.9135  -0.9919
 JJ1  C8    C  CH2   0  -0.146    0.2579   2.3232  -1.2730
 JJ1  O1    O  OH1   0  -0.665    0.6028   2.9168  -0.0476
 JJ1  N2    N  NH1   0  -0.643   -1.4883   0.9070  -0.2499
 JJ1  C9    C  C     0   0.571   -2.6953   1.0404  -0.8285
 JJ1  O3    O  O     0  -0.502   -2.8331   1.1713  -2.0371
 JJ1  C10   C  CH2   0  -0.585   -3.8620   1.0298   0.1377
 JJ1  C11   C  CH2   0  -0.411   -5.2105   0.8286  -0.5352
 JJ1  C12   C  CH2   0  -0.415   -6.3597   0.8224   0.4652
 JJ1  C13   C  CH2   0  -0.412   -7.7175   0.6464  -0.2027
 JJ1  C14   C  CH2   0  -0.412   -8.8796   0.6336   0.7825
 JJ1  C15   C  CH2   0  -0.410  -10.2340   0.4715   0.1039
 JJ1  C16   C  CH2   0  -0.424  -11.3999   0.4605   1.0845
 JJ1  C17   C  CH2   0  -0.453  -12.7515   0.3035   0.3984
 JJ1  C18   C  CH2   0  -0.137  -13.8966   0.3012   1.3914
 JJ1  O2    O  OH1   0  -0.676  -15.1161   0.1442   0.6959
 JJ1  H1    H  HNH1  0   0.401    1.9027   0.0272  -1.9020
 JJ1  H7    H  HCH1  0   0.293   -0.4216   0.4265  -1.9570
 JJ1  HA    H  HCH1  0   0.278    2.9483  -0.8522   0.7052
 JJ1  H21C  H  HCH2  0   0.232    3.2701  -2.3707  -1.9245
 JJ1  H22C  H  HCH2  0   0.237    4.0381  -2.7709  -0.4002
 JJ1  H31C  H  HCH2  0   0.219    1.7680  -3.1173   0.6328
 JJ1  H32C  H  HCH2  0   0.221    1.0275  -2.7791  -0.9192
 JJ1  H41C  H  HCH2  0   0.213    2.2734  -4.7044  -1.9304
 JJ1  H42C  H  HCH2  0   0.215    2.9778  -5.0680  -0.3663
 JJ1  H51C  H  HCH2  0   0.212    0.7287  -5.4581   0.5862
 JJ1  H52C  H  HCH2  0   0.187   -0.0155  -5.0268  -0.9415
 JJ1  HN1   H  HNH2  0   0.345    0.2754  -7.4253  -0.5982
 JJ1  HN2   H  HNH2  0   0.337    1.0861  -6.9361  -1.9017
 JJ1  H3    H  HNH1  0   0.405    5.2186  -0.7360   0.8545
 JJ1  H191  H  HCH2  0   0.232    7.0221  -0.1385  -1.2193
 JJ1  H192  H  HCH2  0   0.238    6.5227   1.3994  -0.5331
 JJ1  H201  H  HCH2  0   0.228    7.2315   0.6590   1.7246
 JJ1  H202  H  HCH2  0   0.234    7.5801  -0.9486   1.1083
 JJ1  H21   H  HCH1  0   0.210    9.3440  -0.0184  -0.3675
 JJ1  H261  H  HCH2  0   0.205    9.6136   0.6162   2.5977
 JJ1  H262  H  HCH2  0   0.224    9.8810  -0.9488   1.8518
 JJ1  H221  H  HCH2  0   0.231    8.5375   2.3138  -0.6096
 JJ1  H222  H  HCH2  0   0.206    8.7797   2.5872   1.1055
 JJ1  H251  H  HCH2  0   0.225   12.0319   0.2431   2.2529
 JJ1  H252  H  HCH2  0   0.208   11.7741  -0.0440   0.5428
 JJ1  H241  H  HCH2  0   0.207   11.2509   2.5784   2.0172
 JJ1  H242  H  HCH2  0   0.225   12.5599   2.2754   0.8878
 JJ1  H231  H  HCH2  0   0.225   10.6709   3.5005  -0.2029
 JJ1  H232  H  HCH2  0   0.208   10.9444   1.9395  -0.9512
 JJ1  H81C  H  HCH2  0   0.206    1.1137   2.2611  -1.9568
 JJ1  H82C  H  HCH2  0   0.226   -0.5264   2.8803  -1.7977
 JJ1  H2    H  HNH1  0   0.398   -1.4246   0.7994   0.7507
 JJ1  HB    H  HOH1  0   0.462    0.9248   3.8056  -0.2226
 JJ1  H101  H  HCH2  0   0.256   -3.6958   0.2580   0.8953
 JJ1  H102  H  HCH2  0   0.269   -3.8541   1.9818   0.6807
 JJ1  H111  H  HCH2  0   0.221   -5.3760   1.6193  -1.2707
 JJ1  H112  H  HCH2  0   0.220   -5.2104  -0.1136  -1.0910
 JJ1  H121  H  HCH2  0   0.210   -6.2067   0.0206   1.1957
 JJ1  H122  H  HCH2  0   0.210   -6.3534   1.7581   1.0356
 JJ1  H131  H  HCH2  0   0.208   -7.8687   1.4519  -0.9297
 JJ1  H132  H  HCH2  0   0.208   -7.7208  -0.2857  -0.7790
 JJ1  H141  H  HCH2  0   0.208   -8.7358  -0.1776   1.5047
 JJ1  H142  H  HCH2  0   0.207   -8.8726   1.5622   1.3643
 JJ1  H151  H  HCH2  0   0.208  -10.3764   1.2825  -0.6185
 JJ1  H152  H  HCH2  0   0.208  -10.2406  -0.4570  -0.4780
 JJ1  H161  H  HCH2  0   0.212  -11.2591  -0.3523   1.8052
 JJ1  H162  H  HCH2  0   0.211  -11.3904   1.3882   1.6674
 JJ1  H171  H  HCH2  0   0.217  -12.8936   1.1178  -0.3195
 JJ1  H172  H  HCH2  0   0.217  -12.7653  -0.6292  -0.1752
 JJ1  H181  H  HCH2  0   0.186  -13.7434  -0.5102   2.1158
 JJ1  H182  H  HCH2  0   0.187  -13.8803   1.2394   1.9625
 JJ1  HC    H  HOH1  0   0.451  -15.8322   0.1701   1.3364

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
 JJ1  O4   C6    double  1.221  0.020  1.221
 JJ1  C6   N1    single  1.339  0.020  1.339
 JJ1  C6   C7    single  1.529  0.020  1.529
 JJ1  N1   C1    single  1.441  0.020  1.441
 JJ1  C1   C2    single  1.535  0.020  1.535
 JJ1  C1   C     single  1.527  0.020  1.527
 JJ1  C2   C3    single  1.522  0.020  1.522
 JJ1  C3   C4    single  1.523  0.020  1.523
 JJ1  C4   C5    single  1.521  0.020  1.521
 JJ1  C5   N     single  1.456  0.020  1.456
 JJ1  C    N3    single  1.336  0.020  1.336
 JJ1  C    O     double  1.224  0.020  1.224
 JJ1  N3   C19   single  1.450  0.020  1.450
 JJ1  C19  C20   single  1.521  0.020  1.521
 JJ1  C20  C21   single  1.527  0.020  1.527
 JJ1  C21  C26   single  1.530  0.020  1.530
 JJ1  C21  C22   single  1.529  0.020  1.529
 JJ1  C26  C25   single  1.525  0.020  1.525
 JJ1  C25  C24   single  1.525  0.020  1.525
 JJ1  C24  C23   single  1.525  0.020  1.525
 JJ1  C23  C22   single  1.526  0.020  1.526
 JJ1  C7   C8    single  1.527  0.020  1.527
 JJ1  C7   N2    single  1.438  0.020  1.438
 JJ1  C8   O1    single  1.405  0.020  1.405
 JJ1  N2   C9    single  1.345  0.020  1.345
 JJ1  C9   O3    double  1.223  0.020  1.223
 JJ1  C9   C10   single  1.515  0.020  1.515
 JJ1  C10  C11   single  1.520  0.020  1.520
 JJ1  C11  C12   single  1.524  0.020  1.524
 JJ1  C12  C13   single  1.523  0.020  1.523
 JJ1  C13  C14   single  1.524  0.020  1.524
 JJ1  C14  C15   single  1.524  0.020  1.524
 JJ1  C15  C16   single  1.524  0.020  1.524
 JJ1  C16  C17   single  1.524  0.020  1.524
 JJ1  C17  C18   single  1.516  0.020  1.516
 JJ1  C18  O2    single  1.413  0.020  1.413
 JJ1  N1   H1    single  0.860  0.020  1.020
 JJ1  C7   H7    single  0.970  0.020  1.090
 JJ1  C1   HA    single  0.970  0.020  1.090
 JJ1  C2   H21C  single  0.970  0.020  1.090
 JJ1  C2   H22C  single  0.970  0.020  1.090
 JJ1  C3   H31C  single  0.970  0.020  1.090
 JJ1  C3   H32C  single  0.970  0.020  1.090
 JJ1  C4   H41C  single  0.970  0.020  1.090
 JJ1  C4   H42C  single  0.970  0.020  1.090
 JJ1  C5   H51C  single  0.970  0.020  1.090
 JJ1  C5   H52C  single  0.970  0.020  1.090
 JJ1  N    HN1   single  0.890  0.020  1.040
 JJ1  N    HN2   single  0.890  0.020  1.040
 JJ1  N3   H3    single  0.860  0.020  1.020
 JJ1  C19  H191  single  0.970  0.020  1.090
 JJ1  C19  H192  single  0.970  0.020  1.090
 JJ1  C20  H201  single  0.970  0.020  1.090
 JJ1  C20  H202  single  0.970  0.020  1.090
 JJ1  C21  H21   single  0.970  0.020  1.090
 JJ1  C26  H261  single  0.970  0.020  1.090
 JJ1  C26  H262  single  0.970  0.020  1.090
 JJ1  C22  H221  single  0.970  0.020  1.090
 JJ1  C22  H222  single  0.970  0.020  1.090
 JJ1  C25  H251  single  0.970  0.020  1.090
 JJ1  C25  H252  single  0.970  0.020  1.090
 JJ1  C24  H241  single  0.970  0.020  1.090
 JJ1  C24  H242  single  0.970  0.020  1.090
 JJ1  C23  H231  single  0.970  0.020  1.090
 JJ1  C23  H232  single  0.970  0.020  1.090
 JJ1  C8   H81C  single  0.970  0.020  1.090
 JJ1  C8   H82C  single  0.970  0.020  1.090
 JJ1  N2   H2    single  0.860  0.020  1.020
 JJ1  O1   HB    single  0.850  0.020  0.980
 JJ1  C10  H101  single  0.970  0.020  1.090
 JJ1  C10  H102  single  0.970  0.020  1.090
 JJ1  C11  H111  single  0.970  0.020  1.090
 JJ1  C11  H112  single  0.970  0.020  1.090
 JJ1  C12  H121  single  0.970  0.020  1.090
 JJ1  C12  H122  single  0.970  0.020  1.090
 JJ1  C13  H131  single  0.970  0.020  1.090
 JJ1  C13  H132  single  0.970  0.020  1.090
 JJ1  C14  H141  single  0.970  0.020  1.090
 JJ1  C14  H142  single  0.970  0.020  1.090
 JJ1  C15  H151  single  0.970  0.020  1.090
 JJ1  C15  H152  single  0.970  0.020  1.090
 JJ1  C16  H161  single  0.970  0.020  1.090
 JJ1  C16  H162  single  0.970  0.020  1.090
 JJ1  C17  H171  single  0.970  0.020  1.090
 JJ1  C17  H172  single  0.970  0.020  1.090
 JJ1  C18  H181  single  0.970  0.020  1.090
 JJ1  C18  H182  single  0.970  0.020  1.090
 JJ1  O2   HC    single  0.850  0.020  0.980

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
 JJ1  C7    C6   N1    113.98  3.000
 JJ1  C7    C6   O4    121.86  3.000
 JJ1  N1    C6   O4    124.16  3.000
 JJ1  H1    N1   C1    116.54  3.000
 JJ1  H1    N1   C6    119.09  3.000
 JJ1  C1    N1   C6    124.30  3.000
 JJ1  HA    C1   C     109.88  3.000
 JJ1  HA    C1   C2    108.90  3.000
 JJ1  C     C1   C2    109.24  3.000
 JJ1  HA    C1   N1    107.70  3.000
 JJ1  C     C1   N1    108.84  3.000
 JJ1  C2    C1   N1    112.26  3.000
 JJ1  H22C  C2   H21C  106.44  3.000
 JJ1  H22C  C2   C3    109.51  3.000
 JJ1  H21C  C2   C3    109.75  3.000
 JJ1  H22C  C2   C1    108.20  3.000
 JJ1  H21C  C2   C1    109.23  3.000
 JJ1  C3    C2   C1    113.45  3.000
 JJ1  H32C  C3   H31C  106.40  3.000
 JJ1  H32C  C3   C4    109.27  3.000
 JJ1  H31C  C3   C4    109.59  3.000
 JJ1  H32C  C3   C2    109.64  3.000
 JJ1  H31C  C3   C2    109.59  3.000
 JJ1  C4    C3   C2    112.18  3.000
 JJ1  H42C  C4   H41C  106.36  3.000
 JJ1  H42C  C4   C5    109.10  3.000
 JJ1  H41C  C4   C5    109.26  3.000
 JJ1  H42C  C4   C3    110.01  3.000
 JJ1  H41C  C4   C3    109.35  3.000
 JJ1  C5    C4   C3    112.58  3.000
 JJ1  H52C  C5   H51C  106.11  3.000
 JJ1  H52C  C5   N     113.52  3.000
 JJ1  H51C  C5   N     108.20  3.000
 JJ1  H52C  C5   C4    108.79  3.000
 JJ1  H51C  C5   C4    108.96  3.000
 JJ1  N     C5   C4    111.06  3.000
 JJ1  HN2   N    HN1   105.43  3.000
 JJ1  HN2   N    C5    109.16  3.000
 JJ1  HN1   N    C5    109.49  3.000
 JJ1  O     C    N3    123.42  3.000
 JJ1  O     C    C1    121.48  3.000
 JJ1  N3    C    C1    115.06  3.000
 JJ1  H3    N3   C19   118.09  3.000
 JJ1  H3    N3   C     118.89  3.000
 JJ1  C19   N3   C     122.91  3.000
 JJ1  H192  C19  H191  106.93  3.000
 JJ1  H192  C19  C20   110.71  3.000
 JJ1  H191  C19  C20   109.75  3.000
 JJ1  H192  C19  N3    109.07  3.000
 JJ1  H191  C19  N3    109.91  3.000
 JJ1  C20   C19  N3    110.41  3.000
 JJ1  H202  C20  H201  106.61  3.000
 JJ1  H202  C20  C21   108.57  3.000
 JJ1  H201  C20  C21   109.53  3.000
 JJ1  H202  C20  C19   108.78  3.000
 JJ1  H201  C20  C19   109.64  3.000
 JJ1  C21   C20  C19   113.48  3.000
 JJ1  H21   C21  C22   107.89  3.000
 JJ1  H21   C21  C26   107.66  3.000
 JJ1  C22   C21  C26   110.03  3.000
 JJ1  H21   C21  C20   107.89  3.000
 JJ1  C22   C21  C20   112.80  3.000
 JJ1  C26   C21  C20   110.38  3.000
 JJ1  H262  C26  H261  106.39  3.000
 JJ1  H262  C26  C25   110.24  3.000
 JJ1  H261  C26  C25   109.25  3.000
 JJ1  H262  C26  C21   109.71  3.000
 JJ1  H261  C26  C21   108.91  3.000
 JJ1  C25   C26  C21   112.16  3.000
 JJ1  H252  C25  H251  106.45  3.000
 JJ1  H252  C25  C24   109.33  3.000
 JJ1  H251  C25  C24   110.45  3.000
 JJ1  H252  C25  C26   109.22  3.000
 JJ1  H251  C25  C26   110.06  3.000
 JJ1  C24   C25  C26   111.21  3.000
 JJ1  H242  C24  H241  106.65  3.000
 JJ1  H242  C24  C23   110.36  3.000
 JJ1  H241  C24  C23   109.22  3.000
 JJ1  H242  C24  C25   110.42  3.000
 JJ1  H241  C24  C25   109.26  3.000
 JJ1  C23   C24  C25   110.83  3.000
 JJ1  H232  C23  H231  106.43  3.000
 JJ1  H232  C23  C22   109.08  3.000
 JJ1  H231  C23  C22   110.00  3.000
 JJ1  H232  C23  C24   109.22  3.000
 JJ1  H231  C23  C24   110.41  3.000
 JJ1  C22   C23  C24   111.54  3.000
 JJ1  H222  C22  H221  106.35  3.000
 JJ1  H222  C22  C23   109.45  3.000
 JJ1  H221  C22  C23   109.33  3.000
 JJ1  H222  C22  C21   108.85  3.000
 JJ1  H221  C22  C21   110.79  3.000
 JJ1  C23   C22  C21   111.92  3.000
 JJ1  H7    C7   N2    108.92  3.000
 JJ1  H7    C7   C8    107.43  3.000
 JJ1  N2    C7   C8    112.82  3.000
 JJ1  H7    C7   C6    109.16  3.000
 JJ1  N2    C7   C6    108.59  3.000
 JJ1  C8    C7   C6    109.87  3.000
 JJ1  H82C  C8   H81C  106.77  3.000
 JJ1  H82C  C8   O1    112.25  3.000
 JJ1  H81C  C8   O1    112.10  3.000
 JJ1  H82C  C8   C7    108.44  3.000
 JJ1  H81C  C8   C7    108.98  3.000
 JJ1  O1    C8   C7    108.20  3.000
 JJ1  HB    O1   C8    108.31  3.000
 JJ1  H2    N2   C9    119.61  3.000
 JJ1  H2    N2   C7    117.28  3.000
 JJ1  C9    N2   C7    123.10  3.000
 JJ1  C10   C9   O3    122.96  3.000
 JJ1  C10   C9   N2    114.58  3.000
 JJ1  O3    C9   N2    122.46  3.000
 JJ1  H102  C10  H101  105.58  3.000
 JJ1  H102  C10  C11   109.91  3.000
 JJ1  H101  C10  C11   110.35  3.000
 JJ1  H102  C10  C9    107.72  3.000
 JJ1  H101  C10  C9    109.24  3.000
 JJ1  C11   C10  C9    113.69  3.000
 JJ1  H112  C11  H111  106.34  3.000
 JJ1  H112  C11  C12   109.27  3.000
 JJ1  H111  C11  C12   109.31  3.000
 JJ1  H112  C11  C10   109.80  3.000
 JJ1  H111  C11  C10   109.67  3.000
 JJ1  C12   C11  C10   112.27  3.000
 JJ1  H122  C12  H121  106.08  3.000
 JJ1  H122  C12  C13   109.39  3.000
 JJ1  H121  C12  C13   109.41  3.000
 JJ1  H122  C12  C11   109.51  3.000
 JJ1  H121  C12  C11   109.60  3.000
 JJ1  C13   C12  C11   112.64  3.000
 JJ1  H132  C13  H131  106.02  3.000
 JJ1  H132  C13  C14   109.30  3.000
 JJ1  H131  C13  C14   109.27  3.000
 JJ1  H132  C13  C12   109.36  3.000
 JJ1  H131  C13  C12   109.21  3.000
 JJ1  C14   C13  C12   113.41  3.000
 JJ1  H142  C14  H141  106.05  3.000
 JJ1  H142  C14  C15   109.41  3.000
 JJ1  H141  C14  C15   109.36  3.000
 JJ1  H142  C14  C13   109.35  3.000
 JJ1  H141  C14  C13   109.41  3.000
 JJ1  C15   C14  C13   113.01  3.000
 JJ1  H152  C15  H151  106.04  3.000
 JJ1  H152  C15  C16   109.34  3.000
 JJ1  H151  C15  C16   109.29  3.000
 JJ1  H152  C15  C14   109.39  3.000
 JJ1  H151  C15  C14   109.30  3.000
 JJ1  C16   C15  C14   113.23  3.000
 JJ1  H162  C16  H161  106.09  3.000
 JJ1  H162  C16  C17   109.54  3.000
 JJ1  H161  C16  C17   109.50  3.000
 JJ1  H162  C16  C15   109.25  3.000
 JJ1  H161  C16  C15   109.30  3.000
 JJ1  C17   C16  C15   112.94  3.000
 JJ1  H172  C17  H171  106.76  3.000
 JJ1  H172  C17  C18   109.42  3.000
 JJ1  H171  C17  C18   109.43  3.000
 JJ1  H172  C17  C16   109.56  3.000
 JJ1  H171  C17  C16   109.49  3.000
 JJ1  C18   C17  C16   112.04  3.000
 JJ1  H182  C18  H181  106.61  3.000
 JJ1  H182  C18  O2    111.33  3.000
 JJ1  H181  C18  O2    111.28  3.000
 JJ1  H182  C18  C17   109.15  3.000
 JJ1  H181  C18  C17   109.13  3.000
 JJ1  O2    C18  C17   109.26  3.000
 JJ1  HC    O2   C18   108.19  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
 JJ1  CONST_01  C1   N1   C6   O4      0.00   0.0  0
 JJ1  CONST_02  C7   C6   N1   C1    180.00   0.0  0
 JJ1  CONST_03  C19  N3   C    C1    180.00   0.0  0
 JJ1  CONST_04  O    C    N3   C19     0.00   0.0  0
 JJ1  CONST_05  O3   C9   N2   C7      0.00   0.0  0
 JJ1  CONST_06  C10  C9   N2   C7    180.00   0.0  0
 JJ1  CONST_07  H1   N1   C6   O4    180.00   0.0  0
 JJ1  CONST_08  H3   N3   C    C1      0.00   0.0  0
 JJ1  CONST_09  H2   N2   C9   O3    180.00   0.0  0
 JJ1  Var_01    C24  C25  C26  C21    55.87  30.0  1
 JJ1  Var_02    C24  C23  C22  C21   -55.60  30.0  1
 JJ1  Var_03    C22  C23  C24  C25    55.24  30.0  1
 JJ1  Var_04    C21  C20  C19  N3    173.73  30.0  3
 JJ1  Var_05    C4   C3   C2   C1   -177.07  30.0  3
 JJ1  Var_06    C5   C4   C3   C2   -178.54  30.0  3
 JJ1  Var_07    N    C5   C4   C3   -179.77  30.0  3
 JJ1  Var_08    C20  C19  N3   C     177.98  30.0  3
 JJ1  Var_09    C11  C10  C9   N2   -165.42  30.0  3
 JJ1  Var_10    C12  C11  C10  C9    179.97  30.0  3
 JJ1  Var_11    C13  C12  C11  C10   178.97  30.0  3
 JJ1  Var_12    C14  C13  C12  C11   179.83  30.0  3
 JJ1  Var_13    C15  C14  C13  C12   179.41  30.0  3
 JJ1  Var_14    C16  C15  C14  C13  -179.90  30.0  3
 JJ1  Var_15    C17  C16  C15  C14   179.78  30.0  3
 JJ1  Var_16    C18  C17  C16  C15  -179.75  30.0  3
 JJ1  Var_17    O2   C18  C17  C16  -179.61  30.0  3
 JJ1  Var_18    HN1  N    C5   C4    176.86  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
 JJ1  chir_01  C1   N1   C2   C    negativ
 JJ1  chir_02  C21  C20  C26  C22  positiv
 JJ1  chir_03  C7   N2   C8   C6   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
 JJ1  plan-1  O4   0.020
 JJ1  plan-1  C6   0.020
 JJ1  plan-1  N1   0.020
 JJ1  plan-1  C1   0.020
 JJ1  plan-1  C7   0.020
 JJ1  plan-1  H1   0.020
 JJ1  plan-2  C1   0.020
 JJ1  plan-2  C    0.020
 JJ1  plan-2  N3   0.020
 JJ1  plan-2  C19  0.020
 JJ1  plan-2  O    0.020
 JJ1  plan-2  H3   0.020
 JJ1  plan-3  C7   0.020
 JJ1  plan-3  N2   0.020
 JJ1  plan-3  C9   0.020
 JJ1  plan-3  O3   0.020
 JJ1  plan-3  C10  0.020
 JJ1  plan-3  H2   0.020

