# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 01:02:06 2020
#   Inital geometry file: a 200 line input string
#   Ligand name: (1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NCCc4ccccc4
#
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
 00L  00L  (1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide  peptide  84  42  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_00L
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
 00L  C1    C  CR15  0  -0.187  -1.8543   2.4192  -1.0092
 00L  N1    N  NR5   0  -0.282  -3.1845   3.4162   0.6386
 00L  O1    O  O     0  -0.510  -2.6401  -0.0343  -0.0542
 00L  C2    C  CH2   0  -0.505  -1.9561   3.9389  -1.2602
 00L  N2    N  NR5   0  -0.343  -2.8387   2.1833   0.0265
 00L  C3    C  CH2   0  -0.263  -3.2033   4.3373  -0.4844
 00L  N3    N  NH2   0  -0.780  -3.8203  -0.2001   2.5395
 00L  C4    C  CH2   0  -0.310  -4.4221   3.3216   1.3777
 00L  C5    C  CH2   0  -0.462  -4.3319   2.1514   2.3338
 00L  C6    C  CT    0  -0.031  -4.1909   0.8238   1.5849
 00L  C7    C  C     0   0.606  -3.1522   0.9595   0.4629
 00L  C8    C  C     0   0.556  -0.4605   2.0357  -0.5194
 00L  C9    C  CH2   0  -0.510  -5.5577   0.4511   0.9533
 00L  C10   C  CR6   0   0.126  -5.6908  -0.9423   0.4028
 00L  C15   C  CR16  0  -0.285  -5.4388  -1.2180  -0.9411
 00L  C14   C  CR16  0  -0.250  -5.6180  -2.4950  -1.4542
 00L  C13   C  CR16  0  -0.277  -6.0551  -3.5247  -0.6293
 00L  C12   C  CR16  0  -0.248  -6.3067  -3.2657   0.7114
 00L  C11   C  CR16  0  -0.310  -6.1242  -1.9858   1.2203
 00L  C     C  CH1   0  -0.062   2.6412   1.5688  -2.2444
 00L  N     N  NH1   0  -0.632   0.3423   1.5197  -1.4638
 00L  O     O  OH1   0  -0.667   2.2677   1.2271  -3.5460
 00L  CA    C  CH1   0  -0.109   1.6656   0.9874  -1.2042
 00L  CB    C  CH2   0  -0.442   1.6308  -0.5470  -1.1940
 00L  NE    N  NH1   0  -0.664  -1.0225  -2.7050   0.3719
 00L  CG    C  CH2   0  -0.488   0.6725  -1.0755  -0.1352
 00L  CZ    C  C     0   0.532  -1.6516  -3.9145   0.4152
 00L  C9X   C  C     0   0.499   4.0611   1.0798  -1.9653
 00L  NH1   N  N     0  -0.714  -1.0166  -4.9998   0.1647
 00L  NH2   N  NH2   0  -0.841  -2.9700  -3.8226   0.8329
 00L  C1X   C  CR6   0   0.125   7.1841  -0.4183   1.0957
 00L  C6X   C  CR16  0  -0.305   7.7317   0.1786   2.2295
 00L  C5X   C  CR16  0  -0.240   9.0028  -0.1634   2.6713
 00L  C4X   C  CR16  0  -0.271   9.7484  -1.1104   1.9808
 00L  C3X   C  CR16  0  -0.240   9.2134  -1.7115   0.8487
 00L  C2X   C  CR16  0  -0.307   7.9418  -1.3658   0.4107
 00L  C7X   C  CH2   0  -0.524   5.8288  -0.0085   0.5933
 00L  C8X   C  CH2   0  -0.284   5.9402   1.1599  -0.3905
 00L  N1X   N  NH1   0  -0.624   4.6509   1.5929  -0.8834
 00L  H1    H  HCR5  0   0.295  -2.1292   1.8540  -1.9015
 00L  H2    H  HCH2  0   0.265  -1.0824   4.4625  -0.8723
 00L  H2A   H  HCH2  0   0.274  -2.0388   4.1620  -2.3211
 00L  H3    H  HCH2  0   0.224  -4.1054   4.2117  -1.1000
 00L  H3A   H  HCH2  0   0.263  -3.1709   5.3632  -0.1202
 00L  HN3   H  HNH2  0   0.345  -3.6702  -1.0868   2.0754
 00L  HN3A  H  HNH2  0   0.351  -2.9411   0.0385   2.9832
 00L  H4    H  HCH2  0   0.269  -4.5421   4.2552   1.9278
 00L  H4A   H  HCH2  0   0.223  -5.2909   3.2271   0.7095
 00L  H5    H  HCH2  0   0.252  -3.4649   2.2961   2.9861
 00L  H5A   H  HCH2  0   0.261  -5.2126   2.1149   2.9761
 00L  H9    H  HCH2  0   0.261  -6.3035   0.5870   1.7405
 00L  H9A   H  HCH2  0   0.261  -5.8008   1.1690   0.1680
 00L  H15   H  HCR6  0   0.244  -5.1165  -0.4204  -1.5992
 00L  H14   H  HCR6  0   0.255  -5.4222  -2.6852  -2.5017
 00L  H13   H  HCR6  0   0.257  -6.2014  -4.5199  -1.0292
 00L  H12   H  HCR6  0   0.256  -6.6502  -4.0595   1.3625
 00L  H11   H  HCR6  0   0.251  -6.3364  -1.7913   2.2647
 00L  HN    H  HNH1  0   0.400  -0.0550   1.3173  -2.3692
 00L  HA    H  HCH1  0   0.260   1.9651   1.3469  -0.2175
 00L  HB    H  HCH2  0   0.230   1.3222  -0.9024  -2.1825
 00L  HBA   H  HCH2  0   0.244   2.6356  -0.9415  -1.0216
 00L  HD    H  HCH2  0   0.230   0.9633  -3.2266   0.0011
 00L  HDA   H  HCH2  0   0.207   0.0816  -2.7049  -1.4237
 00L  HNE   H  HNH1  0   0.384  -1.6247  -1.8931   0.3760
 00L  HG    H  HCH2  0   0.233   1.1085  -0.9664   0.8610
 00L  HGA   H  HCH2  0   0.247  -0.2231  -0.4570  -0.1467
 00L  HNH1  H  H     0   0.314  -1.6310  -5.8003   0.2570
 00L  HNH2  H  HNH2  0   0.378  -3.4809  -3.0170   0.4996
 00L  HNHA  H  HNH2  0   0.382  -3.5112  -4.6621   0.6996
 00L  H41   H  HCH1  0   0.273   2.6140   2.6608  -2.1487
 00L  H42   H  HOH1  0   0.448   2.8421   0.4998  -3.8256
 00L  H6X   H  HCR6  0   0.248   7.1533   0.9153   2.7755
 00L  H5X   H  HCR6  0   0.254   9.4099   0.3082   3.5566
 00L  H4X   H  HCR6  0   0.255  10.7390  -1.3798   2.3235
 00L  H3X   H  HCR6  0   0.254   9.7866  -2.4527   0.3066
 00L  H2X   H  HCR6  0   0.247   7.5317  -1.8432  -0.4722
 00L  H7X   H  HCH2  0   0.253   5.3394  -0.8487   0.0954
 00L  H7XA  H  HCH2  0   0.252   5.1900   0.2885   1.4284
 00L  H8X   H  HCH2  0   0.254   6.5684   0.8810  -1.2363
 00L  H8XA  H  HCH2  0   0.263   6.4147   2.0122   0.0958
 00L  HN1X  H  HNH1  0   0.410   4.1515   2.2768  -0.3367
 00L  O2    O  O     0  -0.478  -0.1261   2.2384   0.6351
 00L  O1X   O  O     0  -0.491   4.5771   0.2514  -2.7053
 00L  CD    C  CH2   0  -0.231   0.2166  -2.5137  -0.3508

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
 00L  C    CA    single    1.525  0.021  1.525
 00L  N    C8    single    1.343  0.020  1.343
 00L  N    HN    single    0.860  0.020  1.020
 00L  O    C     single    1.231  0.020  1.231
 00L  C1   N2    single    1.448  0.020  1.448
 00L  C1   H1    single    0.970  0.020  1.090
 00L  N1   N2    single    1.419  0.020  1.419
 00L  N1   C4    single    1.445  0.020  1.445
 00L  C2   C1    single    1.544  0.020  1.544
 00L  C2   C3    single    1.522  0.020  1.522
 00L  C2   H2    single    0.970  0.020  1.090
 00L  C2   H2A   single    0.970  0.020  1.090
 00L  N2   C7    single    1.337  0.020  1.337
 00L  O2   C8    double    1.219  0.020  1.219
 00L  C3   N1    single    1.453  0.020  1.453
 00L  C3   H3    single    0.970  0.020  1.090
 00L  C3   H3A   single    0.970  0.020  1.090
 00L  N3   C6    single    1.448  0.020  1.448
 00L  N3   HN3   single    0.890  0.020  1.040
 00L  N3   HN3A  single    0.890  0.020  1.040
 00L  C4   C5    single    1.514  0.020  1.514
 00L  C4   H4    single    0.970  0.020  1.090
 00L  C4   H4A   single    0.970  0.020  1.090
 00L  C5   C6    single    1.531  0.020  1.531
 00L  C5   H5    single    0.970  0.020  1.090
 00L  C5   H5A   single    0.970  0.020  1.090
 00L  C6   C9    single    1.551  0.020  1.551
 00L  C7   O1    double    1.232  0.020  1.232
 00L  C7   C6    single    1.535  0.020  1.535
 00L  C8   C1    single    1.526  0.020  1.526
 00L  C9   C10   single    1.504  0.020  1.504
 00L  C9   H9    single    0.970  0.020  1.090
 00L  C9   H9A   single    0.970  0.020  1.090
 00L  CA   N     single    1.458  0.019  1.458
 00L  CA   CB    single    1.521  0.033  1.521
 00L  CA   HA    single    0.970  0.020  0.970
 00L  CB   CG    single    1.523  0.020  1.523
 00L  CB   HB    single    0.970  0.020  1.090
 00L  CB   HBA   single    0.970  0.020  1.090
 00L  CD   NE    single    1.447  0.020  1.447
 00L  CD   HD    single    0.970  0.020  1.090
 00L  CD   HDA   single    0.970  0.020  1.090
 00L  NE   CZ    single    1.364  0.020  1.364
 00L  NE   HNE   single    0.890  0.020  1.040
 00L  CG   CD    single    1.524  0.020  1.524
 00L  CG   HG    single    0.970  0.020  1.090
 00L  CG   HGA   single    0.970  0.020  1.090
 00L  CZ   NH1   double    1.282  0.020  1.282
 00L  CZ   NH2   single    1.386  0.020  1.386
 00L  C10  C11   aromatic  1.395  0.020  1.395
 00L  C10  C15   aromatic  1.395  0.020  1.395
 00L  C11  C12   aromatic  1.389  0.020  1.389
 00L  C11  H11   single    0.930  0.020  1.080
 00L  C12  C13   aromatic  1.388  0.020  1.388
 00L  C12  H12   single    0.930  0.020  1.080
 00L  C13  H13   single    0.930  0.020  1.080
 00L  C14  C13   aromatic  1.390  0.020  1.390
 00L  C14  H14   single    0.930  0.020  1.080
 00L  C15  C14   aromatic  1.388  0.020  1.388
 00L  C15  H15   single    0.930  0.020  1.080
 00L  C1X  C6X   aromatic  1.393  0.020  1.393
 00L  C1X  C7X   single    1.502  0.020  1.502
 00L  N1X  C9X   single    1.335  0.020  1.335
 00L  N1X  HN1X  single    0.860  0.020  1.020
 00L  C2X  C1X   aromatic  1.393  0.020  1.393
 00L  C2X  H2X   single    0.930  0.020  1.080
 00L  C3X  C2X   aromatic  1.389  0.020  1.389
 00L  C3X  C4X   aromatic  1.389  0.020  1.389
 00L  C3X  H3X   single    0.930  0.020  1.080
 00L  C4X  C5X   aromatic  1.389  0.020  1.389
 00L  C4X  H4X   single    0.930  0.020  1.080
 00L  C5X  C6X   aromatic  1.388  0.020  1.388
 00L  C5X  H5X   single    0.930  0.020  1.080
 00L  C6X  H6X   single    0.930  0.020  1.080
 00L  C7X  C8X   single    1.531  0.020  1.531
 00L  C7X  H7X   single    0.970  0.020  1.090
 00L  C7X  H7XA  single    0.970  0.020  1.090
 00L  C8X  N1X   single    1.447  0.020  1.447
 00L  C8X  H8X   single    0.970  0.020  1.090
 00L  C8X  H8XA  single    0.970  0.020  1.090
 00L  C9X  C     single    1.527  0.020  1.527
 00L  C9X  O1X   double    1.225  0.020  1.225
 00L  NH1  HNH1  single    0.890  0.020  1.040
 00L  NH2  HNH2  single    0.890  0.020  1.040
 00L  NH2  HNHA  single    0.890  0.020  1.040
 00L  C    H41   single    0.970  0.020  1.090
 00L  O    H42   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
 00L  H1    C1   C8    111.24  3.000
 00L  C8    C1   N2    110.50  3.000
 00L  H1    C1   N2    109.21  3.000
 00L  C8    C1   C2    111.09  3.000
 00L  H1    C1   C2    111.12  3.000
 00L  N2    C1   C2    103.40  3.000
 00L  C4    N1   C3    115.21  3.000
 00L  C3    N1   N2    102.74  3.000
 00L  C4    N1   N2    111.87  3.000
 00L  H2A   C2   H2    108.04  3.000
 00L  H2A   C2   C3    112.42  3.000
 00L  H2    C2   C3    110.47  3.000
 00L  H2A   C2   C1    111.45  3.000
 00L  H2    C2   C1    111.23  3.000
 00L  C3    C2   C1    103.23  3.000
 00L  C7    N2   N1    126.69  3.000
 00L  C7    N2   C1    122.83  3.000
 00L  N1    N2   C1    109.42  3.000
 00L  H3A   C3   H3    108.62  3.000
 00L  H3A   C3   C2    113.12  3.000
 00L  H3    C3   C2    110.92  3.000
 00L  H3A   C3   N1    109.78  3.000
 00L  H3    C3   N1    111.78  3.000
 00L  C2    C3   N1    102.56  3.000
 00L  HN3A  N3   HN3   106.17  3.000
 00L  HN3A  N3   C6    110.14  3.000
 00L  HN3   N3   C6    110.80  3.000
 00L  H4A   C4   H4    107.04  3.000
 00L  H4A   C4   C5    111.36  3.000
 00L  H4    C4   C5    110.48  3.000
 00L  H4A   C4   N1    111.81  3.000
 00L  H4    C4   N1    107.24  3.000
 00L  C5    C4   N1    108.83  3.000
 00L  H5A   C5   H5    107.05  3.000
 00L  H5A   C5   C6    109.48  3.000
 00L  H5    C5   C6    109.46  3.000
 00L  H5A   C5   C4    110.47  3.000
 00L  H5    C5   C4    108.75  3.000
 00L  C6    C5   C4    111.53  3.000
 00L  C9    C6   C7    108.65  3.000
 00L  C7    C6   C5    110.07  3.000
 00L  C9    C6   C5    109.05  3.000
 00L  C7    C6   N3    111.79  3.000
 00L  C9    C6   N3    108.91  3.000
 00L  C5    C6   N3    108.32  3.000
 00L  C6    C7   N2    118.58  3.000
 00L  C6    C7   O1    121.12  3.000
 00L  N2    C7   O1    120.28  3.000
 00L  N     C8   O2    124.48  3.000
 00L  O2    C8   C1    120.84  3.000
 00L  N     C8   C1    114.63  3.000
 00L  H9A   C9   H9    106.53  3.000
 00L  H9A   C9   C10   109.04  3.000
 00L  H9    C9   C10   108.57  3.000
 00L  H9A   C9   C6    109.34  3.000
 00L  H9    C9   C6    106.15  3.000
 00L  C10   C9   C6    116.72  3.000
 00L  C11   C10  C15   118.23  3.000
 00L  C15   C10  C9    121.32  3.000
 00L  C11   C10  C9    120.40  3.000
 00L  H15   C15  C14   119.43  3.000
 00L  H15   C15  C10   119.58  3.000
 00L  C14   C15  C10   120.98  3.000
 00L  H14   C14  C13   120.07  3.000
 00L  H14   C14  C15   119.74  3.000
 00L  C13   C14  C15   120.19  3.000
 00L  H13   C13  C12   120.25  3.000
 00L  H13   C13  C14   120.29  3.000
 00L  C12   C13  C14   119.46  3.000
 00L  H12   C12  C11   119.79  3.000
 00L  H12   C12  C13   120.09  3.000
 00L  C11   C12  C13   120.12  3.000
 00L  H11   C11  C12   119.52  3.000
 00L  H11   C11  C10   119.45  3.000
 00L  C12   C11  C10   121.02  3.000
 00L  H41   C    C9X   109.02  3.000
 00L  H41   C    CA    107.53  3.000
 00L  C9X   C    CA    110.15  3.000
 00L  H41   C    O     108.57  3.000
 00L  C9X   C    O     109.91  3.000
 00L  CA    C    O     120.80  1.700
 00L  HN    N    CA    116.51  3.000
 00L  CA    N    C8    124.12  3.000
 00L  HN    N    C8    118.21  3.000
 00L  H42   O    C     107.12  3.000
 00L  HA    CA   CB    109.00  3.000
 00L  HA    CA   N     110.00  3.000
 00L  CB    CA   N     110.40  1.500
 00L  HA    CA   C     110.00  3.000
 00L  CB    CA   C     110.50  1.500
 00L  N     CA   C     111.00  2.800
 00L  HBA   CB   HB    106.51  3.000
 00L  HBA   CB   CG    110.09  3.000
 00L  HB    CB   CG    109.74  3.000
 00L  HBA   CB   CA    109.94  3.000
 00L  HB    CB   CA    108.96  3.000
 00L  CG    CB   CA    111.46  3.000
 00L  HNE   NE   CZ    115.93  3.000
 00L  HNE   NE   CD    113.95  3.000
 00L  CZ    NE   CD    121.87  3.000
 00L  HGA   CG   HG    106.32  3.000
 00L  HGA   CG   CD    106.78  3.000
 00L  HG    CG   CD    110.03  3.000
 00L  HGA   CG   CB    108.25  3.000
 00L  HG    CG   CB    110.38  3.000
 00L  CD    CG   CB    114.67  3.000
 00L  NH2   CZ   NH1   125.89  3.000
 00L  NH2   CZ   NE    112.92  3.000
 00L  NH1   CZ   NE    121.06  3.000
 00L  N1X   C9X  O1X   124.30  3.000
 00L  O1X   C9X  C     119.85  3.000
 00L  N1X   C9X  C     115.84  3.000
 00L  HNH1  NH1  CZ    110.52  3.000
 00L  HNHA  NH2  HNH2  110.43  3.000
 00L  HNHA  NH2  CZ    114.56  3.000
 00L  HNH2  NH2  CZ    115.75  3.000
 00L  C7X   C1X  C2X   120.78  3.000
 00L  C2X   C1X  C6X   118.53  3.000
 00L  C7X   C1X  C6X   120.65  3.000
 00L  H6X   C6X  C5X   119.71  3.000
 00L  H6X   C6X  C1X   119.42  3.000
 00L  C5X   C6X  C1X   120.87  3.000
 00L  H5X   C5X  C4X   120.11  3.000
 00L  H5X   C5X  C6X   119.81  3.000
 00L  C4X   C5X  C6X   120.08  3.000
 00L  H4X   C4X  C3X   120.19  3.000
 00L  H4X   C4X  C5X   120.24  3.000
 00L  C3X   C4X  C5X   119.57  3.000
 00L  H3X   C3X  C2X   119.83  3.000
 00L  H3X   C3X  C4X   120.03  3.000
 00L  C2X   C3X  C4X   120.14  3.000
 00L  H2X   C2X  C3X   119.58  3.000
 00L  C3X   C2X  C1X   120.82  3.000
 00L  H2X   C2X  C1X   119.60  3.000
 00L  H7XA  C7X  H7X   107.19  3.000
 00L  H7XA  C7X  C8X   109.03  3.000
 00L  H7X   C7X  C8X   109.06  3.000
 00L  H7XA  C7X  C1X   110.24  3.000
 00L  H7X   C7X  C1X   110.29  3.000
 00L  C8X   C7X  C1X   110.94  3.000
 00L  H8XA  C8X  H8X   107.18  3.000
 00L  H8XA  C8X  N1X   107.82  3.000
 00L  H8X   C8X  N1X   109.02  3.000
 00L  H8XA  C8X  C7X   109.98  3.000
 00L  H8X   C8X  C7X   110.19  3.000
 00L  N1X   C8X  C7X   112.49  3.000
 00L  HN1X  N1X  C8X   117.37  3.000
 00L  C8X   N1X  C9X   123.71  3.000
 00L  HN1X  N1X  C9X   118.78  3.000
 00L  HDA   CD   HD    106.60  3.000
 00L  HDA   CD   CG    109.83  3.000
 00L  HD    CD   CG    111.49  3.000
 00L  CG    CD   NE    108.07  3.000
 00L  HDA   CD   NE    111.07  3.000
 00L  HD    CD   NE    109.79  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
 00L  CONST_01  C13   C12  C11  C10     0.00   0.0  0
 00L  CONST_02  C13   C14  C15  C10     0.00   0.0  0
 00L  CONST_03  C12   C11  C10  C15     0.00   0.0  0
 00L  CONST_04  C12   C13  C14  C15     0.00   0.0  0
 00L  CONST_05  C11   C12  C13  C14     0.00   0.0  0
 00L  CONST_06  C11   C10  C15  C14     0.00   0.0  0
 00L  CONST_07  C4X   C5X  C6X  C1X     0.00   0.0  0
 00L  CONST_08  C4X   C3X  C2X  C1X     0.00   0.0  0
 00L  CONST_09  C3X   C2X  C1X  C6X     0.00   0.0  0
 00L  CONST_10  C3X   C4X  C5X  C6X     0.00   0.0  0
 00L  CONST_11  C2X   C3X  C4X  C5X     0.00   0.0  0
 00L  CONST_12  C2X   C1X  C6X  C5X     0.00   0.0  0
 00L  CONST_13  C6    C7   N2   C1    180.00   0.0  0
 00L  CONST_14  C6    C7   N2   N1      0.00   0.0  0
 00L  CONST_15  C12   C11  C10  C9    180.00   0.0  0
 00L  CONST_16  C14   C15  C10  C9    180.00   0.0  0
 00L  CONST_17  C7X   C1X  C6X  C5X   180.00   0.0  0
 00L  CONST_18  C7X   C1X  C2X  C3X   180.00   0.0  0
 00L  CONST_19  O1    C7   N2   C1      0.00   0.0  0
 00L  CONST_20  O1    C7   N2   N1    180.00   0.0  0
 00L  CONST_21  H12   C12  C11  C10   180.00   0.0  0
 00L  CONST_22  H14   C14  C15  C10   180.00   0.0  0
 00L  CONST_23  H11   C11  C10  C15   180.00   0.0  0
 00L  CONST_24  H13   C13  C14  C15   180.00   0.0  0
 00L  CONST_25  H15   C15  C14  C13   180.00   0.0  0
 00L  CONST_26  H5X   C5X  C6X  C1X   180.00   0.0  0
 00L  CONST_27  H3X   C3X  C2X  C1X   180.00   0.0  0
 00L  CONST_28  H2X   C2X  C1X  C6X   180.00   0.0  0
 00L  CONST_29  H4X   C4X  C5X  C6X   180.00   0.0  0
 00L  CONST_30  H6X   C6X  C5X  C4X   180.00   0.0  0
 00L  CONST_31  CA    N    C8   C1    180.00   0.0  0
 00L  CONST_32  HN    N    C8   C1      0.00   0.0  0
 00L  CONST_33  CA    N    C8   O2      0.00   0.0  0
 00L  CONST_34  C8X   N1X  C9X  C     180.00   0.0  0
 00L  CONST_35  C8X   N1X  C9X  O1X     0.00   0.0  0
 00L  CONST_38  HN1X  N1X  C9X  C       0.00   0.0  0
 00L  CONST_39  HNH1  NH1  CZ   NE    180.00   0.0  0
 00L  CONST_41  HNHA  NH2  CZ   NE    180.00   0.0  0
 00L  CONST_42  HNE   NE   CZ   NH1   180.00   0.0  0
 00L  Var_01    C4    N1   N2   C1    162.57  30.0  1
 00L  Var_02    N1    C3   C2   C1     32.58  30.0  1
 00L  Var_03    C6    C5   C4   N1    -63.65  30.0  1
 00L  Var_04    N2    N1   C3   C2    -43.12  30.0  1
 00L  Var_05    C5    C4   N1   N2     52.57  30.0  1
 00L  Var_06    C11   C10  C9   C6     89.06  30.0  2
 00L  Var_07    C8X   C7X  C1X  C6X    88.94  30.0  2
 00L  Var_08    N1X   C8X  C7X  C1X  -179.29  30.0  3
 00L  Var_09    CD    CG   CB   CA    160.36  30.0  3
 00L  Var_10    NE    CD   CG   CB   -158.26  30.0  3
 00L  Var_11    CZ    NE   CD   CG   -177.28  30.0  3
 00L  Var_12    C7X   C8X  N1X  C9X   -88.73  30.0  1

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
 00L  chir_01  C1  N2  C2  C8   negativ
 00L  chir_02  C6  C7  C9  C5   positiv
 00L  chir_03  C   O   CA  C9X  negativ
 00L  chir_04  CA  N   CB  C    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
 00L  plan-1  C9    0.020
 00L  plan-1  C10   0.020
 00L  plan-1  C15   0.020
 00L  plan-1  C14   0.020
 00L  plan-1  C13   0.020
 00L  plan-1  C12   0.020
 00L  plan-1  C11   0.020
 00L  plan-1  H15   0.020
 00L  plan-1  H14   0.020
 00L  plan-1  H13   0.020
 00L  plan-1  H12   0.020
 00L  plan-1  H11   0.020
 00L  plan-2  C1X   0.020
 00L  plan-2  C6X   0.020
 00L  plan-2  C5X   0.020
 00L  plan-2  C4X   0.020
 00L  plan-2  C3X   0.020
 00L  plan-2  C2X   0.020
 00L  plan-2  C7X   0.020
 00L  plan-2  H6X   0.020
 00L  plan-2  H5X   0.020
 00L  plan-2  H4X   0.020
 00L  plan-2  H3X   0.020
 00L  plan-2  H2X   0.020
 00L  plan-3  C1    0.020
 00L  plan-3  C8    0.020
 00L  plan-3  N     0.020
 00L  plan-3  CA    0.020
 00L  plan-3  HN    0.020
 00L  plan-3  O2    0.020
 00L  plan-4  C     0.020
 00L  plan-4  C9X   0.020
 00L  plan-4  C8X   0.020
 00L  plan-4  N1X   0.020
 00L  plan-4  HN1X  0.020
 00L  plan-4  O1X   0.020
 00L  plan-5  NE    0.020
 00L  plan-5  CZ    0.020
 00L  plan-5  NH1   0.020
 00L  plan-5  NH2   0.020
 00L  plan-5  HNE   0.020
 00L  plan-5  HNH1  0.020
 00L  plan-5  HNH2  0.020
 00L  plan-5  HNHA  0.020
 00L  plan-5  CD    0.020
 00L  plan-6  C1    0.020
 00L  plan-6  N1    0.020
 00L  plan-6  O1    0.020
 00L  plan-6  N2    0.020
 00L  plan-6  C6    0.020
 00L  plan-6  C7    0.020

