# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun May 31 23:58:48 2020
#   Inital geometry file: a 215 line input string
#   Ligand name: 2-[(carboxycarbonyl){4-[(2S)-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxo-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propyl]phenyl}amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(cc2)N(C(=O)C(O)=O)c3ccccc3C(O)=O)NC(=O)OCC=C
#
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
 418  418  '2-[(carboxycarbonyl){4-[(2S)-3-({4-[3-hydroxy-2-(methoxycarbonyl)phenoxy]butyl}amino)-3-oxo-2-{[(prop-2-en-1-yloxy)carbonyl]amino}propyl]phenyl}amino]benzoic acid'  ligand  82  49  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_418
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
 418  O6    O  OC    -1  -0.572   -0.7842  12.5851  -1.6447
 418  C24   C  C      0   0.317   -1.7640  11.8476  -1.8151
 418  O7    O  O      0  -0.597   -2.2215  11.3797  -2.8711
 418  C8    C  C      0   0.398   -2.5884  11.5306  -0.5587
 418  O5    O  O      0  -0.506   -3.6920  12.0360  -0.4106
 418  N4    N  NT     0  -0.612   -2.0414  10.6806   0.3531
 418  C2    C  CR6    0   0.304   -2.7275  10.3350   1.5430
 418  C3    C  CR16   0  -0.228   -3.2776  11.3020   2.3790
 418  C4    C  CR16   0  -0.317   -3.9624  10.9209   3.5208
 418  C5    C  CR6    0   0.145   -4.1125   9.5801   3.8654
 418  C6    C  CR16   0  -0.309   -3.5472   8.6239   3.0292
 418  C1    C  CR16   0  -0.263   -2.8662   8.9936   1.8797
 418  C7    C  CH2    0  -0.539   -4.8153   9.1768   5.1277
 418  C9    C  CH1    0  -0.208   -3.8539   9.1304   6.3381
 418  N1    N  NH1    0  -0.656   -2.7143   8.2967   6.0809
 418  C10   C  C      0   0.765   -1.5062   8.8126   5.7605
 418  O4    O  O      0  -0.507   -1.1834   9.9731   5.8910
 418  O23   O  O2     0  -0.486   -0.6958   7.8554   5.3061
 418  C40   C  CH2    0  -0.245    0.6220   8.2542   4.9028
 418  C41   C  C1     0  -0.207    1.3294   7.0153   4.4668
 418  C42   C  C2     0  -0.520    1.8051   6.8380   3.2412
 418  C11   C  C      0   0.556   -4.6236   8.6010   7.5438
 418  O8    O  O      0  -0.488   -4.7020   7.4035   7.7742
 418  N2    N  NH1    0  -0.628   -5.2375   9.5424   8.2708
 418  C12   C  CH2    0  -0.303   -6.1917   9.2526   9.3226
 418  C13   C  CH2    0  -0.451   -7.5409   8.7605   8.8037
 418  C15   C  CH2    0  -0.464   -8.1229   9.6722   7.7324
 418  C14   C  CH2    0  -0.174   -9.5009   9.2257   7.2936
 418  O1    O  O2     0  -0.448   -9.8474  10.0046   6.1562
 418  C32   C  CR6    0   0.414  -11.0241   9.8405   5.5562
 418  C33   C  CR16   0  -0.422  -12.0134   9.0057   6.0618
 418  C34   C  CR16   0  -0.216  -13.2390   8.9232   5.4127
 418  C35   C  CR16   0  -0.369  -13.5118   9.6584   4.2802
 418  C36   C  CR6    0   0.389  -12.5283  10.4968   3.7549
 418  O13   O  OH1    0  -0.628  -12.8426  11.1856   2.6620
 418  C37   C  CR6    0  -0.350  -11.2537  10.5824   4.3673
 418  C38   C  C      0   0.660  -10.2398  11.4134   3.6990
 418  O11   O  O      0  -0.512  -10.5188  12.1563   2.7636
 418  O12   O  O2     0  -0.427   -9.0087  11.2874   4.1313
 418  C39   C  CH3    0  -0.427   -7.9870  12.0390   3.4747
 418  C26   C  CR6    0   0.242   -0.8013  10.0348   0.0914
 418  C27   C  CR16   0  -0.244   -0.7604   9.1005  -0.9383
 418  C28   C  CR16   0  -0.278    0.4096   8.4141  -1.2249
 418  C29   C  CR16   0  -0.244    1.5363   8.6382  -0.4482
 418  C30   C  CR16   0  -0.311    1.4775   9.5448   0.6006
 418  C25   C  CR6    0  -0.076    0.3227  10.2696   0.8875
 418  C31   C  C      0   0.399    0.3853  11.3171   1.9973
 418  O9    O  O      0  -0.569   -0.3448  12.3132   1.8795
 418  O10   O  OC    -1  -0.589    1.2114  11.0935   2.9052
 418  H3    H  HCR6   0   0.247   -3.1559  12.3499   2.1531
 418  H4    H  HCR6   0   0.239   -4.3828  11.6884   4.1617
 418  H6    H  HCR6   0   0.243   -3.6537   7.5716   3.2643
 418  H1    H  HCR6   0   0.255   -2.4439   8.2287   1.2404
 418  H71   H  HCH2   0   0.258   -5.6228   9.8783   5.3519
 418  H72   H  HCH2   0   0.265   -5.2722   8.1913   5.0025
 418  H9    H  HCH1   0   0.289   -3.4904  10.1388   6.5385
 418  HN1   H  HNH1   0   0.393   -2.8864   7.3240   5.8775
 418  H401  H  HCH2   0   0.273    0.5764   8.9950   4.1014
 418  H402  H  HCH2   0   0.230    1.1449   8.7062   5.7509
 418  H41   H  H      0   0.253    1.4703   6.2451   5.2195
 418  H421  H  H      0   0.242    2.3405   5.9387   2.9659
 418  H422  H  H      0   0.256    1.6767   7.5871   2.4690
 418  HN2   H  HNH1   0   0.407   -5.1107  10.5060   8.0080
 418  H121  H  HCH2   0   0.255   -6.3247  10.1768   9.8847
 418  H122  H  HCH2   0   0.255   -5.7658   8.5205  10.0098
 418  H131  H  HCH2   0   0.239   -8.2211   8.6921   9.6573
 418  H132  H  HCH2   0   0.235   -7.4367   7.7473   8.4082
 418  H151  H  HCH2   0   0.236   -7.4644   9.6771   6.8607
 418  H152  H  HCH2   0   0.235   -8.1720  10.7020   8.0987
 418  H141  H  HCH2   0   0.229  -10.2272   9.3714   8.1000
 418  H142  H  HCH2   0   0.227   -9.4996   8.1615   7.0317
 418  H33   H  HCR6   0   0.283  -11.8537   8.4260   6.9590
 418  H34   H  HCR6   0   0.270  -14.0012   8.2708   5.8184
 418  H35   H  HCR6   0   0.265  -14.4757   9.6008   3.7929
 418  H13   H  HOH1   0   0.479  -12.0707  11.7549   2.4339
 418  H391  H  HCH3   0   0.246   -8.1366  13.1106   3.6010
 418  H392  H  HCH3   0   0.246   -7.9342  11.8029   2.4126
 418  H393  H  HCH3   0   0.245   -7.0574  11.7475   3.9556
 418  H27   H  HCR6   0   0.254   -1.6552   8.9106  -1.5173
 418  H28   H  HCR6   0   0.252    0.4320   7.6993  -2.0372
 418  H29   H  HCR6   0   0.247    2.4560   8.1043  -0.6520
 418  H30   H  HCR6   0   0.249    2.3550   9.7084   1.2120

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
 418  O6   C24   deloc     1.238  0.020  1.238
 418  C24  O7    deloc     1.242  0.020  1.242
 418  C24  C8    single    1.536  0.020  1.536
 418  C8   O5    double    1.223  0.020  1.223
 418  C8   N4    single    1.361  0.020  1.361
 418  N4   C2    single    1.416  0.020  1.416
 418  N4   C26   single    1.423  0.020  1.423
 418  C2   C3    aromatic  1.392  0.020  1.392
 418  C2   C1    aromatic  1.390  0.020  1.390
 418  C3   C4    aromatic  1.385  0.020  1.385
 418  C3   H3    single    0.930  0.020  1.080
 418  C4   C5    aromatic  1.393  0.020  1.393
 418  C4   H4    single    0.930  0.020  1.080
 418  C5   C6    aromatic  1.390  0.020  1.390
 418  C5   C7    single    1.500  0.020  1.500
 418  C6   C1    aromatic  1.386  0.020  1.386
 418  C6   H6    single    0.930  0.020  1.080
 418  C1   H1    single    0.930  0.020  1.080
 418  C7   C9    single    1.546  0.020  1.546
 418  C7   H71   single    0.970  0.020  1.090
 418  C7   H72   single    0.970  0.020  1.090
 418  C9   N1    single    1.435  0.020  1.435
 418  C9   C11   single    1.525  0.020  1.525
 418  C9   H9    single    0.970  0.020  1.090
 418  N1   C10   single    1.352  0.020  1.352
 418  N1   HN1   single    0.860  0.020  1.020
 418  C10  O4    double    1.212  0.020  1.212
 418  C10  O23   single    1.334  0.020  1.334
 418  O23  C40   single    1.435  0.020  1.435
 418  C40  C41   single    1.492  0.020  1.492
 418  C40  H401  single    0.970  0.020  1.090
 418  C40  H402  single    0.970  0.020  1.090
 418  C41  C42   double    1.327  0.020  1.327
 418  C41  H41   single    0.930  0.020  1.080
 418  C42  H421  single    0.930  0.020  1.080
 418  C42  H422  single    0.930  0.020  1.080
 418  C11  O8    double    1.222  0.020  1.222
 418  C11  N2    single    1.339  0.020  1.339
 418  N2   C12   single    1.449  0.020  1.449
 418  N2   HN2   single    0.860  0.020  1.020
 418  C12  C13   single    1.527  0.020  1.527
 418  C12  H121  single    0.970  0.020  1.090
 418  C12  H122  single    0.970  0.020  1.090
 418  C13  C15   single    1.522  0.020  1.522
 418  C13  H131  single    0.970  0.020  1.090
 418  C13  H132  single    0.970  0.020  1.090
 418  C15  C14   single    1.514  0.020  1.514
 418  C15  H151  single    0.970  0.020  1.090
 418  C15  H152  single    0.970  0.020  1.090
 418  C14  O1    single    1.421  0.020  1.421
 418  C14  H141  single    0.970  0.020  1.090
 418  C14  H142  single    0.970  0.020  1.090
 418  O1   C32   single    1.331  0.020  1.331
 418  C32  C33   aromatic  1.390  0.020  1.390
 418  C32  C37   aromatic  1.420  0.020  1.420
 418  C33  C34   aromatic  1.389  0.020  1.389
 418  C33  H33   single    0.930  0.020  1.080
 418  C34  C35   aromatic  1.378  0.020  1.378
 418  C34  H34   single    0.930  0.020  1.080
 418  C35  C36   aromatic  1.395  0.020  1.395
 418  C35  H35   single    0.930  0.020  1.080
 418  C36  O13   single    1.330  0.020  1.330
 418  C36  C37   aromatic  1.417  0.020  1.417
 418  O13  H13   single    0.850  0.020  0.980
 418  C37  C38   single    1.471  0.020  1.471
 418  C38  O11   double    1.227  0.020  1.227
 418  C38  O12   single    1.311  0.020  1.311
 418  O12  C39   single    1.428  0.020  1.428
 418  C39  H391  single    0.970  0.020  1.090
 418  C39  H392  single    0.970  0.020  1.090
 418  C39  H393  single    0.970  0.020  1.090
 418  C26  C27   aromatic  1.391  0.020  1.391
 418  C26  C25   aromatic  1.397  0.020  1.397
 418  C27  C28   aromatic  1.386  0.020  1.386
 418  C27  H27   single    0.930  0.020  1.080
 418  C28  C29   aromatic  1.387  0.020  1.387
 418  C28  H28   single    0.930  0.020  1.080
 418  C29  C30   aromatic  1.388  0.020  1.388
 418  C29  H29   single    0.930  0.020  1.080
 418  C30  C25   aromatic  1.393  0.020  1.393
 418  C30  H30   single    0.930  0.020  1.080
 418  C25  C31   single    1.527  0.020  1.527
 418  C31  O9    deloc     1.241  0.020  1.241
 418  C31  O10   deloc     1.248  0.020  1.248

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
 418  C8    C24  O7    114.83  3.000
 418  C8    C24  O6    115.80  3.000
 418  O7    C24  O6    129.25  3.000
 418  N4    C8   O5    122.65  3.000
 418  N4    C8   C24   117.46  3.000
 418  O5    C8   C24   119.89  3.000
 418  C26   N4   C2    117.78  3.000
 418  C26   N4   C8    120.70  3.000
 418  C2    N4   C8    121.36  3.000
 418  C1    C2   C3    119.06  3.000
 418  C1    C2   N4    119.16  3.000
 418  C3    C2   N4    121.78  3.000
 418  H3    C3   C4    119.72  3.000
 418  H3    C3   C2    120.30  3.000
 418  C4    C3   C2    119.97  3.000
 418  H4    C4   C5    119.56  3.000
 418  H4    C4   C3    118.95  3.000
 418  C5    C4   C3    121.49  3.000
 418  C7    C5   C6    120.78  3.000
 418  C7    C5   C4    121.17  3.000
 418  C6    C5   C4    118.00  3.000
 418  H6    C6   C1    119.16  3.000
 418  H6    C6   C5    119.83  3.000
 418  C1    C6   C5    121.00  3.000
 418  H1    C1   C6    119.53  3.000
 418  H1    C1   C2    119.99  3.000
 418  C6    C1   C2    120.47  3.000
 418  H72   C7   H71   107.05  3.000
 418  H72   C7   C9    108.80  3.000
 418  H71   C7   C9    108.55  3.000
 418  H72   C7   C5    109.98  3.000
 418  H71   C7   C5    110.26  3.000
 418  C9    C7   C5    112.05  3.000
 418  H9    C9   C11   110.12  3.000
 418  H9    C9   N1    107.78  3.000
 418  C11   C9   N1    109.92  3.000
 418  H9    C9   C7    108.86  3.000
 418  C11   C9   C7    108.38  3.000
 418  N1    C9   C7    111.77  3.000
 418  HN1   N1   C10   118.21  3.000
 418  HN1   N1   C9    117.44  3.000
 418  C10   N1   C9    122.03  3.000
 418  O23   C10  O4    124.21  3.000
 418  O23   C10  N1    110.47  3.000
 418  O4    C10  N1    125.30  3.000
 418  C40   O23  C10   117.02  3.000
 418  H402  C40  H401  107.97  3.000
 418  H402  C40  C41   110.05  3.000
 418  H401  C40  C41   111.63  3.000
 418  H402  C40  O23   109.63  3.000
 418  H401  C40  O23   110.89  3.000
 418  C41   C40  O23   106.67  3.000
 418  H41   C41  C42   119.93  3.000
 418  H41   C41  C40   116.61  3.000
 418  C42   C41  C40   123.44  3.000
 418  H422  C42  H421  116.86  3.000
 418  H422  C42  C41   121.57  3.000
 418  H421  C42  C41   121.57  3.000
 418  N2    C11  O8    123.87  3.000
 418  N2    C11  C9    114.63  3.000
 418  O8    C11  C9    121.44  3.000
 418  HN2   N2   C12   117.62  3.000
 418  HN2   N2   C11   118.27  3.000
 418  C12   N2   C11   123.74  3.000
 418  H122  C12  H121  106.97  3.000
 418  H122  C12  C13   110.05  3.000
 418  H121  C12  C13   109.92  3.000
 418  H122  C12  N2    109.53  3.000
 418  H121  C12  N2    106.56  3.000
 418  C13   C12  N2    113.55  3.000
 418  H132  C13  H131  106.49  3.000
 418  H132  C13  C15   109.70  3.000
 418  H131  C13  C15   110.42  3.000
 418  H132  C13  C12   109.73  3.000
 418  H131  C13  C12   107.73  3.000
 418  C15   C13  C12   112.57  3.000
 418  H152  C15  H151  106.86  3.000
 418  H152  C15  C14   109.50  3.000
 418  H151  C15  C14   108.59  3.000
 418  H152  C15  C13   110.19  3.000
 418  H151  C15  C13   109.50  3.000
 418  C14   C15  C13   112.05  3.000
 418  H142  C14  H141  107.82  3.000
 418  H142  C14  O1    109.95  3.000
 418  H141  C14  O1    110.77  3.000
 418  H142  C14  C15   110.77  3.000
 418  H141  C14  C15   110.56  3.000
 418  O1    C14  C15   106.99  3.000
 418  C32   O1   C14   120.57  3.000
 418  C37   C32  C33   120.23  3.000
 418  C37   C32  O1    117.12  3.000
 418  C33   C32  O1    122.64  3.000
 418  H33   C33  C34   119.13  3.000
 418  H33   C33  C32   121.29  3.000
 418  C34   C33  C32   119.58  3.000
 418  H34   C34  C35   119.37  3.000
 418  H34   C34  C33   118.82  3.000
 418  C35   C34  C33   121.81  3.000
 418  H35   C35  C36   119.39  3.000
 418  H35   C35  C34   121.23  3.000
 418  C36   C35  C34   119.39  3.000
 418  C37   C36  O13   122.46  3.000
 418  C37   C36  C35   120.52  3.000
 418  O13   C36  C35   117.02  3.000
 418  H13   O13  C36   107.71  3.000
 418  C38   C37  C36   117.24  3.000
 418  C38   C37  C32   124.33  3.000
 418  C36   C37  C32   118.41  3.000
 418  O12   C38  O11   121.56  3.000
 418  O12   C38  C37   116.30  3.000
 418  O11   C38  C37   122.12  3.000
 418  C39   O12  C38   118.01  3.000
 418  H393  C39  H392  109.38  3.000
 418  H393  C39  H391  109.27  3.000
 418  H392  C39  H391  109.45  3.000
 418  H393  C39  O12   105.51  3.000
 418  H392  C39  O12   111.65  3.000
 418  H391  C39  O12   111.48  3.000
 418  C25   C26  C27   120.73  3.000
 418  C25   C26  N4    121.35  3.000
 418  C27   C26  N4    117.82  3.000
 418  H27   C27  C28   120.01  3.000
 418  H27   C27  C26   119.31  3.000
 418  C28   C27  C26   120.68  3.000
 418  H28   C28  C29   120.69  3.000
 418  H28   C28  C27   119.97  3.000
 418  C29   C28  C27   119.33  3.000
 418  H29   C29  C30   120.03  3.000
 418  H29   C29  C28   120.33  3.000
 418  C30   C29  C28   119.64  3.000
 418  H30   C30  C25   118.50  3.000
 418  H30   C30  C29   119.44  3.000
 418  C25   C30  C29   122.05  3.000
 418  C31   C25  C30   118.19  3.000
 418  C31   C25  C26   124.21  3.000
 418  C30   C25  C26   117.51  3.000
 418  O10   C31  O9    127.06  3.000
 418  O10   C31  C25   115.66  3.000
 418  O9    C31  C25   117.23  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
 418  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 418  CONST_02  C5    C6   C1   C2      0.00   0.0  0
 418  CONST_03  C6    C1   C2   C3      0.00   0.0  0
 418  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 418  CONST_05  C1    C2   C3   C4      0.00   0.0  0
 418  CONST_06  C1    C6   C5   C4      0.00   0.0  0
 418  CONST_07  C35   C34  C33  C32     0.00   0.0  0
 418  CONST_08  C35   C36  C37  C32     0.00   0.0  0
 418  CONST_09  C36   C37  C32  C33     0.00   0.0  0
 418  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 418  CONST_11  C37   C32  C33  C34     0.00   0.0  0
 418  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 418  CONST_13  C29   C28  C27  C26     0.00   0.0  0
 418  CONST_14  C29   C30  C25  C26     0.00   0.0  0
 418  CONST_15  C30   C25  C26  C27     0.00   0.0  0
 418  CONST_16  C30   C29  C28  C27     0.00   0.0  0
 418  CONST_17  C25   C26  C27  C28     0.00   0.0  0
 418  CONST_18  C25   C30  C29  C28     0.00   0.0  0
 418  CONST_19  C4    C3   C2   N4    180.00   0.0  0
 418  CONST_20  C6    C1   C2   N4    180.00   0.0  0
 418  CONST_21  C28   C27  C26  N4    180.00   0.0  0
 418  CONST_22  C30   C25  C26  N4    180.00   0.0  0
 418  CONST_23  C7    C5   C4   C3    180.00   0.0  0
 418  CONST_24  C7    C5   C6   C1    180.00   0.0  0
 418  CONST_25  C34   C33  C32  O1    180.00   0.0  0
 418  CONST_26  C36   C37  C32  O1    180.00   0.0  0
 418  CONST_27  O13   C36  C37  C32   180.00   0.0  0
 418  CONST_28  C38   C37  C32  C33   180.00   0.0  0
 418  CONST_29  O13   C36  C35  C34   180.00   0.0  0
 418  CONST_30  C38   C37  C36  C35   180.00   0.0  0
 418  CONST_31  C31   C25  C26  C27   180.00   0.0  0
 418  CONST_32  C31   C25  C30  C29   180.00   0.0  0
 418  CONST_33  H4    C4   C3   C2    180.00   0.0  0
 418  CONST_34  H6    C6   C1   C2    180.00   0.0  0
 418  CONST_35  H1    C1   C2   C3    180.00   0.0  0
 418  CONST_36  H3    C3   C4   C5    180.00   0.0  0
 418  CONST_37  H34   C34  C33  C32   180.00   0.0  0
 418  CONST_38  H35   C35  C34  C33   180.00   0.0  0
 418  CONST_39  H33   C33  C34  C35   180.00   0.0  0
 418  CONST_40  H28   C28  C27  C26   180.00   0.0  0
 418  CONST_41  H30   C30  C25  C26   180.00   0.0  0
 418  CONST_42  H29   C29  C28  C27   180.00   0.0  0
 418  CONST_43  H27   C27  C28  C29   180.00   0.0  0
 418  CONST_44  C2    N4   C8   C24   180.00   0.0  0
 418  CONST_45  C26   N4   C8   C24     0.00   0.0  0
 418  CONST_46  C2    N4   C8   O5      0.00   0.0  0
 418  CONST_47  C26   N4   C8   O5    180.00   0.0  0
 418  CONST_48  C12   N2   C11  C9    180.00   0.0  0
 418  CONST_49  C12   N2   C11  O8      0.00   0.0  0
 418  CONST_50  HN2   N2   C11  C9      0.00   0.0  0
 418  Var_01    C27   C26  N4   C2    109.00  30.0  2
 418  Var_02    C26   N4   C2   C3    134.28  30.0  2
 418  Var_03    C9    C7   C5   C4    -87.21  30.0  2
 418  Var_04    C33   C32  O1   C14     5.88  30.0  2
 418  Var_05    O11   C38  C37  C32  -171.51  30.0  2
 418  Var_06    O9    C31  C25  C26   -27.91  30.0  2
 418  Var_07    H141  C14  O1   C32   -58.68  30.0  1
 418  Var_08    O5    C8   C24  O6    107.48  30.0  2
 418  Var_09    O4    C10  N1   C9     14.24  30.0  2
 418  Var_10    C41   C40  O23  C10   178.88  30.0  3
 418  Var_11    C42   C41  C40  O23   119.52  30.0  3
 418  Var_12    C13   C12  N2   C11   -72.60  30.0  3
 418  Var_13    C15   C13  C12  N2    -51.05  30.0  3
 418  Var_14    C14   C15  C13  C12  -176.15  30.0  3
 418  Var_15    O1    C14  C15  C13  -170.70  30.0  3
 418  Var_16    H421  C42  C41  C40   178.09   0.0  2
 418  Var_17    H391  C39  O12  C38    64.23  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
 418  chir_01  C9  C7  N1  C11  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
 418  plan-1   N4    0.020
 418  plan-1   C2    0.020
 418  plan-1   C3    0.020
 418  plan-1   C4    0.020
 418  plan-1   C5    0.020
 418  plan-1   C6    0.020
 418  plan-1   C1    0.020
 418  plan-1   C7    0.020
 418  plan-1   H3    0.020
 418  plan-1   H4    0.020
 418  plan-1   H6    0.020
 418  plan-1   H1    0.020
 418  plan-2   N1    0.020
 418  plan-2   C10   0.020
 418  plan-2   O4    0.020
 418  plan-2   O23   0.020
 418  plan-3   C40   0.020
 418  plan-3   C41   0.020
 418  plan-3   C42   0.020
 418  plan-3   H41   0.020
 418  plan-3   H421  0.020
 418  plan-3   H422  0.020
 418  plan-4   C37   0.020
 418  plan-4   C38   0.020
 418  plan-4   O11   0.020
 418  plan-4   O12   0.020
 418  plan-5   O1    0.020
 418  plan-5   C32   0.020
 418  plan-5   C33   0.020
 418  plan-5   C34   0.020
 418  plan-5   C35   0.020
 418  plan-5   C36   0.020
 418  plan-5   O13   0.020
 418  plan-5   C37   0.020
 418  plan-5   C38   0.020
 418  plan-5   H33   0.020
 418  plan-5   H34   0.020
 418  plan-5   H35   0.020
 418  plan-6   N4    0.020
 418  plan-6   C26   0.020
 418  plan-6   C27   0.020
 418  plan-6   C28   0.020
 418  plan-6   C29   0.020
 418  plan-6   C30   0.020
 418  plan-6   C25   0.020
 418  plan-6   C31   0.020
 418  plan-6   H27   0.020
 418  plan-6   H28   0.020
 418  plan-6   H29   0.020
 418  plan-6   H30   0.020
 418  plan-7   C24   0.020
 418  plan-7   C8    0.020
 418  plan-7   O5    0.020
 418  plan-7   N4    0.020
 418  plan-7   C2    0.020
 418  plan-7   C26   0.020
 418  plan-8   C9    0.020
 418  plan-8   C11   0.020
 418  plan-8   O8    0.020
 418  plan-8   N2    0.020
 418  plan-8   C12   0.020
 418  plan-8   HN2   0.020
 418  plan-9   O6    0.020
 418  plan-9   C24   0.020
 418  plan-9   O7    0.020
 418  plan-9   C8    0.020
 418  plan-10  C25   0.020
 418  plan-10  C31   0.020
 418  plan-10  O9    0.020
 418  plan-10  O10   0.020

