# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 13:40:43 2022
#   Inital geometry file: a 184 line input string
#   Ligand name: N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)C[P](O)(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)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
 IVV  IVV  "N-(3-methylbutanoyl)-L-valyl-N-{(1R)-1-[(R)-(2-ethoxy-2-oxoethyl)(hydroxy)phosphoryl]-3-methylbutyl}-L-valinamide"  peptide  80  35  .  2022-09-15  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_IVV
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
 IVV  CA1   C  CH2    0  -0.544   6.9610  -0.7524  -1.3014
 IVV  CB1   C  CH1    0  -0.240   8.0487  -1.5904  -0.6191
 IVV  CG11  C  CH3    0  -0.652   9.2778  -1.6716  -1.5171
 IVV  CG21  C  CH3    0  -0.657   8.4100  -1.0263   0.7515
 IVV  C1    C  C      0   0.547   5.6659  -0.7683  -0.5248
 IVV  O1    O  O      0  -0.496   5.0242  -1.7977  -0.3585
 IVV  N1    N  NH1    0  -0.631   5.2842   0.4104  -0.0010
 IVV  CA2   C  CH1    0  -0.167   4.0613   0.5720   0.7460
 IVV  C2    C  C      0   0.558   2.8914   0.6834  -0.2322
 IVV  O2    O  O      0  -0.491   2.9329   1.4775  -1.1601
 IVV  CB2   C  CH1    0  -0.271   4.1332   1.8188   1.6407
 IVV  CG12  C  CH3    0  -0.668   2.8452   1.9930   2.4397
 IVV  CG22  C  CH3    0  -0.649   5.3278   1.7409   2.5871
 IVV  N3    N  NH1    0  -0.612   1.8545  -0.1264   0.0199
 IVV  CA3   C  CH1    0  -0.227   0.6331  -0.1331  -0.7372
 IVV  C3    C  C      0   0.575  -0.5087   0.4279   0.1144
 IVV  O3    O  O      0  -0.488  -0.4107   0.5437   1.3259
 IVV  CB3   C  CH1    0  -0.233   0.3006  -1.5406  -1.2776
 IVV  CG13  C  CH3    0  -0.660   1.4476  -2.0639  -2.1346
 IVV  CG23  C  CH3    0  -0.688  -0.0712  -2.5216  -0.1706
 IVV  N4    N  NH1    0  -0.625  -1.5947   0.7732  -0.5907
 IVV  O4    O  O      0  -0.464  -6.5090  -1.1036   2.2601
 IVV  P     P  P      0   1.202  -3.9964  -0.2747  -0.1525
 IVV  C5    C  C      0   0.582  -6.3825  -0.7682   1.1067
 IVV  C6    C  CH2    0  -0.175  -7.7194  -2.5889   0.3883
 IVV  O6    O  O2     0  -0.450  -6.9491  -1.4167   0.0944
 IVV  C7    C  CH3    0  -0.688  -8.2163  -3.1517  -0.9216
 IVV  CA4   C  CH1    0  -0.346  -2.8568   1.1848  -0.0106
 IVV  CB4   C  CH2    0  -0.425  -3.3931   2.4378  -0.6959
 IVV  CG4   C  CH1    0  -0.225  -2.4310   3.6281  -0.7235
 IVV  O2P   O  OP    -1  -0.796  -4.2225  -0.5336  -1.6225
 IVV  CD1   C  CH3    0  -0.651  -3.0755   4.7903  -1.4731
 IVV  CD2   C  CH3    0  -0.663  -2.0072   4.0622   0.6754
 IVV  HA1   H  HCH2   0   0.264   6.7567  -1.1623  -2.2944
 IVV  HA1A  H  HCH2   0   0.240   7.3295   0.2671  -1.4480
 IVV  HB1   H  HCH1   0   0.229   7.6564  -2.6033  -0.4849
 IVV  HG11  H  HCH3   0   0.230  10.0557  -2.2879  -1.0639
 IVV  HG1A  H  HCH3   0   0.227   9.0332  -2.1052  -2.4883
 IVV  HG1B  H  HCH3   0   0.216   9.7015  -0.6799  -1.6930
 IVV  HG21  H  HCH3   0   0.216   8.7618   0.0053   0.6690
 IVV  HG2A  H  HCH3   0   0.231   7.5625  -1.0324   1.4386
 IVV  HG2B  H  HCH3   0   0.231   9.2063  -1.6121   1.2131
 IVV  HN1   H  HNH1   0   0.399   5.7958   1.2405  -0.2538
 IVV  HA2   H  HCH1   0   0.262   3.9374  -0.3033   1.3910
 IVV  HB2   H  HCH1   0   0.237   4.2566   2.6911   0.9890
 IVV  HG12  H  HCH3   0   0.236   2.9008   2.8989   3.0440
 IVV  HG1C  H  HCH3   0   0.246   1.9562   2.0711   1.8148
 IVV  HG1D  H  HCH3   0   0.220   2.6938   1.1528   3.1216
 IVV  HG22  H  HCH3   0   0.221   5.2583   0.8585   3.2268
 IVV  HG2C  H  HCH3   0   0.230   6.2797   1.6955   2.0590
 IVV  HG2D  H  HCH3   0   0.235   5.3538   2.6195   3.2327
 IVV  HN3   H  HNH1   0   0.398   1.9087  -0.7297   0.8250
 IVV  HA3   H  HCH1   0   0.284   0.7809   0.5267  -1.5949
 IVV  HB3   H  HCH1   0   0.235  -0.5722  -1.4275  -1.9288
 IVV  HG13  H  HCH3   0   0.233   1.1817  -3.0246  -2.5776
 IVV  HG1E  H  HCH3   0   0.227   1.6814  -1.3773  -2.9503
 IVV  HG1F  H  HCH3   0   0.229   2.3573  -2.2064  -1.5494
 IVV  HG23  H  HCH3   0   0.254  -0.9890  -2.2261   0.3388
 IVV  HG2E  H  HCH3   0   0.235  -0.2389  -3.5135  -0.5922
 IVV  HG2F  H  HCH3   0   0.213   0.7217  -2.6236   0.5746
 IVV  HN4   H  HNH1   0   0.393  -1.5946   0.6019  -1.5852
 IVV  H6    H  HCH2   0   0.230  -7.0989  -3.3182   0.9134
 IVV  H6A   H  HCH2   0   0.229  -8.5545  -2.3294   1.0429
 IVV  H7    H  HCH3   0   0.237  -8.8034  -4.0489  -0.7276
 IVV  H7A   H  HCH3   0   0.234  -8.8542  -2.4417  -1.4482
 IVV  H7B   H  HCH3   0   0.235  -7.3896  -3.4286  -1.5761
 IVV  HA4   H  HCH1   0   0.262  -2.6825   1.3808   1.0478
 IVV  HB4   H  HCH2   0   0.225  -3.6779   2.1862  -1.7225
 IVV  HB4A  H  HCH2   0   0.229  -4.3162   2.7415  -0.1900
 IVV  HG4   H  HCH1   0   0.216  -1.5330   3.3263  -1.2735
 IVV  HP    H  HCH2   0   0.273  -5.3013   1.0083   1.4827
 IVV  HPA   H  HCH2   0   0.277  -6.1104   0.9871  -0.0937
 IVV  HD14  H  HCH3   0   0.224  -2.3983   5.6432  -1.5441
 IVV  HD1A  H  HCH3   0   0.223  -3.3571   4.5046  -2.4884
 IVV  HD1B  H  HCH3   0   0.212  -3.9802   5.1265  -0.9606
 IVV  HD24  H  HCH3   0   0.210  -2.8744   4.3624   1.2700
 IVV  HD2A  H  HCH3   0   0.232  -1.4920   3.2673   1.2153
 IVV  HD2B  H  HCH3   0   0.225  -1.3293   4.9162   0.6291
 IVV  CP    C  CH2    0  -0.843  -5.5604   0.3815   0.6284
 IVV  O1P   O  O      0  -0.783  -3.4983  -1.3830   0.7456

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
 IVV  O1P   P     deloc   1.511  0.020  1.511
 IVV  CA4   P     single  1.857  0.020  1.857
 IVV  O2P   P     deloc   1.510  0.020  1.510
 IVV  P     CP    single  1.867  0.020  1.867
 IVV  CA1   C1    single  1.510  0.020  1.510
 IVV  N1    C1    single  1.345  0.020  1.345
 IVV  C1    O1    double  1.224  0.020  1.224
 IVV  N1    CA2   single  1.442  0.020  1.442
 IVV  N1    HN1   single  0.860  0.020  1.020
 IVV  CA2   C2    single  1.529  0.020  1.529
 IVV  O2    C2    double  1.222  0.020  1.222
 IVV  C2    N3    single  1.340  0.020  1.340
 IVV  N4    C3    single  1.340  0.020  1.340
 IVV  CA3   C3    single  1.531  0.020  1.531
 IVV  C3    O3    double  1.221  0.020  1.221
 IVV  N3    CA3   single  1.437  0.020  1.437
 IVV  N3    HN3   single  0.860  0.020  1.020
 IVV  CA4   N4    single  1.449  0.020  1.449
 IVV  N4    HN4   single  0.860  0.020  1.020
 IVV  C5    O4    double  1.208  0.020  1.208
 IVV  CP    C5    single  1.492  0.020  1.492
 IVV  C5    O6    single  1.329  0.020  1.329
 IVV  O6    C6    single  1.433  0.020  1.433
 IVV  C7    C6    single  1.510  0.020  1.510
 IVV  C6    H6    single  0.970  0.020  1.090
 IVV  C6    H6A   single  0.970  0.020  1.090
 IVV  C7    H7    single  0.970  0.020  1.090
 IVV  C7    H7A   single  0.970  0.020  1.090
 IVV  C7    H7B   single  0.970  0.020  1.090
 IVV  CP    HP    single  0.970  0.020  1.090
 IVV  CP    HPA   single  0.970  0.020  1.090
 IVV  CB1   CG11  single  1.524  0.020  1.524
 IVV  CG11  HG11  single  0.970  0.020  1.090
 IVV  CG11  HG1A  single  0.970  0.020  1.090
 IVV  CG11  HG1B  single  0.970  0.020  1.090
 IVV  CG12  CB2   single  1.526  0.020  1.526
 IVV  CG12  HG12  single  0.970  0.020  1.090
 IVV  CG12  HG1C  single  0.970  0.020  1.090
 IVV  CG12  HG1D  single  0.970  0.020  1.090
 IVV  CB3   CG13  single  1.524  0.020  1.524
 IVV  CG13  HG13  single  0.970  0.020  1.090
 IVV  CG13  HG1E  single  0.970  0.020  1.090
 IVV  CG13  HG1F  single  0.970  0.020  1.090
 IVV  CD1   CG4   single  1.526  0.020  1.526
 IVV  CD1   HD14  single  0.970  0.020  1.090
 IVV  CD1   HD1A  single  0.970  0.020  1.090
 IVV  CD1   HD1B  single  0.970  0.020  1.090
 IVV  CG21  CB1   single  1.526  0.020  1.526
 IVV  CG21  HG21  single  0.970  0.020  1.090
 IVV  CG21  HG2A  single  0.970  0.020  1.090
 IVV  CG21  HG2B  single  0.970  0.020  1.090
 IVV  CG22  CB2   single  1.526  0.020  1.526
 IVV  CG22  HG22  single  0.970  0.020  1.090
 IVV  CG22  HG2C  single  0.970  0.020  1.090
 IVV  CG22  HG2D  single  0.970  0.020  1.090
 IVV  CG23  CB3   single  1.525  0.020  1.525
 IVV  CG23  HG23  single  0.970  0.020  1.090
 IVV  CG23  HG2E  single  0.970  0.020  1.090
 IVV  CG23  HG2F  single  0.970  0.020  1.090
 IVV  CG4   CD2   single  1.525  0.020  1.525
 IVV  CD2   HD24  single  0.970  0.020  1.090
 IVV  CD2   HD2A  single  0.970  0.020  1.090
 IVV  CD2   HD2B  single  0.970  0.020  1.090
 IVV  CA1   CB1   single  1.533  0.020  1.533
 IVV  CA1   HA1   single  0.970  0.020  1.090
 IVV  CA1   HA1A  single  0.970  0.020  1.090
 IVV  CB2   CA2   single  1.536  0.020  1.536
 IVV  CA2   HA2   single  0.970  0.020  1.090
 IVV  CA3   CB3   single  1.544  0.020  1.544
 IVV  CA3   HA3   single  0.970  0.020  1.090
 IVV  CB4   CA4   single  1.526  0.020  1.526
 IVV  CA4   HA4   single  0.970  0.020  1.090
 IVV  CB1   HB1   single  0.970  0.020  1.090
 IVV  CB2   HB2   single  0.970  0.020  1.090
 IVV  CB3   HB3   single  0.970  0.020  1.090
 IVV  CG4   CB4   single  1.531  0.020  1.531
 IVV  CB4   HB4   single  0.970  0.020  1.090
 IVV  CB4   HB4A  single  0.970  0.020  1.090
 IVV  CG4   HG4   single  0.970  0.020  1.090

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
 IVV  HA1A  CA1   HA1   106.89  3.000
 IVV  HA1A  CA1   C1    111.57  3.000
 IVV  HA1   CA1   C1    107.62  3.000
 IVV  HA1A  CA1   CB1   109.27  3.000
 IVV  HA1   CA1   CB1   109.38  3.000
 IVV  C1    CA1   CB1   111.95  3.000
 IVV  HB1   CB1   CG21  108.47  3.000
 IVV  HB1   CB1   CG11  108.18  3.000
 IVV  CG21  CB1   CG11  110.98  3.000
 IVV  HB1   CB1   CA1   107.82  3.000
 IVV  CG21  CB1   CA1   111.45  3.000
 IVV  CG11  CB1   CA1   109.81  3.000
 IVV  HG1B  CG11  HG1A  107.72  3.000
 IVV  HG1B  CG11  HG11  107.65  3.000
 IVV  HG1A  CG11  HG11  107.76  3.000
 IVV  HG1B  CG11  CB1   111.04  3.000
 IVV  HG1A  CG11  CB1   111.38  3.000
 IVV  HG11  CG11  CB1   111.12  3.000
 IVV  HG2B  CG21  HG2A  107.31  3.000
 IVV  HG2B  CG21  HG21  107.69  3.000
 IVV  HG2A  CG21  HG21  107.62  3.000
 IVV  HG2B  CG21  CB1   110.76  3.000
 IVV  HG2A  CG21  CB1   112.32  3.000
 IVV  HG21  CG21  CB1   110.93  3.000
 IVV  N1    C1    O1    122.36  3.000
 IVV  O1    C1    CA1   121.88  3.000
 IVV  N1    C1    CA1   115.74  3.000
 IVV  HN1   N1    CA2   117.93  3.000
 IVV  HN1   N1    C1    118.70  3.000
 IVV  CA2   N1    C1    122.72  3.000
 IVV  HA2   CA2   CB2   108.13  3.000
 IVV  HA2   CA2   C2    110.41  3.000
 IVV  CB2   CA2   C2    110.44  3.000
 IVV  HA2   CA2   N1    108.16  3.000
 IVV  CB2   CA2   N1    110.66  3.000
 IVV  C2    CA2   N1    109.00  3.000
 IVV  N3    C2    O2    124.20  3.000
 IVV  N3    C2    CA2   115.33  3.000
 IVV  O2    C2    CA2   120.47  3.000
 IVV  HB2   CB2   CG22  108.74  3.000
 IVV  HB2   CB2   CG12  108.40  3.000
 IVV  CG22  CB2   CG12  109.99  3.000
 IVV  HB2   CB2   CA2   107.76  3.000
 IVV  CG22  CB2   CA2   110.88  3.000
 IVV  CG12  CB2   CA2   110.98  3.000
 IVV  HG1D  CG12  HG1C  107.46  3.000
 IVV  HG1D  CG12  HG12  107.46  3.000
 IVV  HG1C  CG12  HG12  107.46  3.000
 IVV  HG1D  CG12  CB2   110.86  3.000
 IVV  HG1C  CG12  CB2   113.37  3.000
 IVV  HG12  CG12  CB2   110.00  3.000
 IVV  HG2D  CG22  HG2C  107.44  3.000
 IVV  HG2D  CG22  HG22  107.80  3.000
 IVV  HG2C  CG22  HG22  107.81  3.000
 IVV  HG2D  CG22  CB2   110.16  3.000
 IVV  HG2C  CG22  CB2   112.67  3.000
 IVV  HG22  CG22  CB2   110.77  3.000
 IVV  HN3   N3    CA3   117.64  3.000
 IVV  HN3   N3    C2    118.09  3.000
 IVV  CA3   N3    C2    124.16  3.000
 IVV  HA3   CA3   CB3   107.76  3.000
 IVV  HA3   CA3   C3    108.45  3.000
 IVV  CB3   CA3   C3    111.61  3.000
 IVV  HA3   CA3   N3    107.21  3.000
 IVV  CB3   CA3   N3    111.82  3.000
 IVV  C3    CA3   N3    109.82  3.000
 IVV  N4    C3    O3    124.24  3.000
 IVV  O3    C3    CA3   121.79  3.000
 IVV  N4    C3    CA3   113.96  3.000
 IVV  HB3   CB3   CG23  107.68  3.000
 IVV  HB3   CB3   CG13  107.52  3.000
 IVV  CG23  CB3   CG13  111.76  3.000
 IVV  HB3   CB3   CA3   106.60  3.000
 IVV  CG23  CB3   CA3   112.63  3.000
 IVV  CG13  CB3   CA3   110.35  3.000
 IVV  HG1F  CG13  HG1E  107.73  3.000
 IVV  HG1F  CG13  HG13  107.83  3.000
 IVV  HG1E  CG13  HG13  107.62  3.000
 IVV  HG1F  CG13  CB3   111.76  3.000
 IVV  HG1E  CG13  CB3   111.43  3.000
 IVV  HG13  CG13  CB3   110.31  3.000
 IVV  HG2F  CG23  HG2E  106.87  3.000
 IVV  HG2F  CG23  HG23  108.51  3.000
 IVV  HG2E  CG23  HG23  107.31  3.000
 IVV  HG2F  CG23  CB3   112.21  3.000
 IVV  HG2E  CG23  CB3   109.99  3.000
 IVV  HG23  CG23  CB3   111.71  3.000
 IVV  HN4   N4    CA4   116.29  3.000
 IVV  HN4   N4    C3    118.34  3.000
 IVV  CA4   N4    C3    124.65  3.000
 IVV  O2P   P     O1P   120.15  3.000
 IVV  O2P   P     CP    110.00  3.000
 IVV  O1P   P     CP    106.58  3.000
 IVV  CP    P     CA4   101.88  3.000
 IVV  O2P   P     CA4   107.52  3.000
 IVV  O1P   P     CA4   109.20  3.000
 IVV  CP    C5    O6    111.51  3.000
 IVV  O6    C5    O4    123.18  3.000
 IVV  CP    C5    O4    125.29  3.000
 IVV  H6A   C6    H6    107.75  3.000
 IVV  H6A   C6    C7    110.90  3.000
 IVV  H6    C6    C7    110.81  3.000
 IVV  H6A   C6    O6    109.85  3.000
 IVV  H6    C6    O6    109.84  3.000
 IVV  C7    C6    O6    107.69  3.000
 IVV  C6    O6    C5    118.17  3.000
 IVV  H7B   C7    H7A   108.61  3.000
 IVV  H7B   C7    H7    107.83  3.000
 IVV  H7A   C7    H7    107.88  3.000
 IVV  H7B   C7    C6    111.47  3.000
 IVV  H7A   C7    C6    111.65  3.000
 IVV  H7    C7    C6    109.26  3.000
 IVV  HA4   CA4   CB4   110.15  3.000
 IVV  HA4   CA4   P     108.27  3.000
 IVV  CB4   CA4   P     113.29  3.000
 IVV  HA4   CA4   N4    107.49  3.000
 IVV  CB4   CA4   N4    111.08  3.000
 IVV  P     CA4   N4    106.30  3.000
 IVV  HB4A  CB4   HB4   106.11  3.000
 IVV  HB4A  CB4   CG4   108.81  3.000
 IVV  HB4   CB4   CG4   108.98  3.000
 IVV  HB4A  CB4   CA4   108.45  3.000
 IVV  HB4   CB4   CA4   108.90  3.000
 IVV  CG4   CB4   CA4   115.20  3.000
 IVV  HG4   CG4   CD2   108.13  3.000
 IVV  HG4   CG4   CD1   108.03  3.000
 IVV  CD2   CG4   CD1   110.57  3.000
 IVV  HG4   CG4   CB4   108.06  3.000
 IVV  CD2   CG4   CB4   112.30  3.000
 IVV  CD1   CG4   CB4   109.61  3.000
 IVV  HD1B  CD1   HD1A  107.65  3.000
 IVV  HD1B  CD1   HD14  107.68  3.000
 IVV  HD1A  CD1   HD14  107.70  3.000
 IVV  HD1B  CD1   CG4   110.71  3.000
 IVV  HD1A  CD1   CG4   111.50  3.000
 IVV  HD14  CD1   CG4   111.41  3.000
 IVV  HD2B  CD2   HD2A  107.34  3.000
 IVV  HD2B  CD2   HD24  107.51  3.000
 IVV  HD2A  CD2   HD24  107.80  3.000
 IVV  HD2B  CD2   CG4   110.89  3.000
 IVV  HD2A  CD2   CG4   112.21  3.000
 IVV  HD24  CD2   CG4   110.89  3.000
 IVV  HPA   CP    HP    108.61  3.000
 IVV  HPA   CP    C5    111.23  3.000
 IVV  HP    CP    C5    108.82  3.000
 IVV  HPA   CP    P     109.90  3.000
 IVV  HP    CP    P     109.30  3.000
 IVV  C5    CP    P     108.95  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
 IVV  CONST_01  CA2   N1    C1   CA1    180.00   0.0  0
 IVV  CONST_02  CA2   N1    C1   O1       0.00   0.0  0
 IVV  CONST_03  CA3   N3    C2   CA2    180.00   0.0  0
 IVV  CONST_04  CA3   N3    C2   O2       0.00   0.0  0
 IVV  CONST_05  CA4   N4    C3   CA3    180.00   0.0  0
 IVV  CONST_06  CA4   N4    C3   O3       0.00   0.0  0
 IVV  CONST_07  HN1   N1    C1   CA1      0.00   0.0  0
 IVV  CONST_08  HN1   N1    C1   O1     180.00   0.0  0
 IVV  CONST_09  HN3   N3    C2   CA2      0.00   0.0  0
 IVV  CONST_10  HN3   N3    C2   O2     180.00   0.0  0
 IVV  CONST_11  HN4   N4    C3   CA3      0.00   0.0  0
 IVV  CONST_12  HN4   N4    C3   O3     180.00   0.0  0
 IVV  Var_01    N1    C1    CA1  CB1    114.36  30.0  3
 IVV  Var_02    O1    C1    CA1  CB1    -63.97  30.0  3
 IVV  Var_03    C1    CA1   CB1  CG11   173.59  30.0  1
 IVV  Var_04    C1    CA1   CB1  CG21   -63.01  30.0  1
 IVV  Var_05    P     CP    C5   O4     105.16  30.0  1
 IVV  Var_06    C6    O6    C5   O4      -1.58  30.0  3
 IVV  Var_07    O6    C5    CP   P      -73.36  30.0  3
 IVV  Var_08    O1P   P     CP   C5     -42.64  30.0  1
 IVV  Var_09    CA4   P     CP   C5    -157.05  30.0  1
 IVV  Var_10    O2P   P     CP   C5      89.12  30.0  1
 IVV  Var_11    C7    C6    O6   C5    -178.48  30.0  3
 IVV  Var_12    CP    C5    O6   C6     176.98  30.0  1
 IVV  Var_13    CD1   CG4   CB4  CA4    178.20  30.0  2
 IVV  Var_14    CD2   CG4   CB4  CA4    -58.49  30.0  2
 IVV  Var_15    HG11  CG11  CB1  CA1   -178.37  30.0  3
 IVV  Var_16    HG1A  CG11  CB1  CA1    -58.21  30.0  3
 IVV  Var_17    HG1B  CG11  CB1  CA1     61.84  30.0  3
 IVV  Var_18    HG21  CG21  CB1  CA1    -58.68  30.0  3
 IVV  Var_19    HG2A  CG21  CB1  CA1     61.81  30.0  3
 IVV  Var_20    HG2B  CG21  CB1  CA1   -178.21  30.0  3
 IVV  Var_21    HG21  CG21  CB1  CG11    64.05  30.0  3
 IVV  Var_22    HG2A  CG21  CB1  CG11  -175.45  30.0  3
 IVV  Var_23    HG2B  CG21  CB1  CG11   -55.48  30.0  3
 IVV  Var_24    HA1   CA1   CB1  CG11    54.39  30.0  1
 IVV  Var_25    HA1A  CA1   CB1  CG11   -62.31  30.0  1
 IVV  Var_26    HG11  CG11  CB1  CG21    57.96  30.0  3
 IVV  Var_27    HG1A  CG11  CB1  CG21   178.11  30.0  3
 IVV  Var_28    HG1B  CG11  CB1  CG21   -61.83  30.0  3
 IVV  Var_29    HA1   CA1   CB1  CG21   177.79  30.0  1
 IVV  Var_30    HA1A  CA1   CB1  CG21    61.09  30.0  1
 IVV  Var_31    HB1   CB1   CA1  C1      55.93  30.0  3
 IVV  Var_32    HA1   CA1   C1   O1      56.25  30.0  2
 IVV  Var_33    HA1A  CA1   C1   O1     173.22  30.0  2
 IVV  Var_34    HA1   CA1   C1   N1    -125.42  30.0  2
 IVV  Var_35    HA1A  CA1   C1   N1      -8.45  30.0  2
 IVV  Var_36    HG12  CG12  CB2  CA2   -178.18  30.0  3
 IVV  Var_37    HG1C  CG12  CB2  CA2    -57.85  30.0  3
 IVV  Var_38    HG1D  CG12  CB2  CA2     63.12  30.0  3
 IVV  Var_39    HG22  CG22  CB2  CA2    -59.45  30.0  3
 IVV  Var_40    HG2C  CG22  CB2  CA2     61.41  30.0  3
 IVV  Var_41    HG2D  CG22  CB2  CA2   -178.63  30.0  3
 IVV  Var_42    HG22  CG22  CB2  CG12    63.68  30.0  3
 IVV  Var_43    HG2C  CG22  CB2  CG12  -175.45  30.0  3
 IVV  Var_44    HG2D  CG22  CB2  CG12   -55.50  30.0  3
 IVV  Var_45    HG12  CG12  CB2  CG22    58.74  30.0  3
 IVV  Var_46    HG1C  CG12  CB2  CG22   179.08  30.0  3
 IVV  Var_47    HG1D  CG12  CB2  CG22   -59.96  30.0  3
 IVV  Var_48    HG13  CG13  CB3  CA3   -175.71  30.0  3
 IVV  Var_49    HG1E  CG13  CB3  CA3    -56.24  30.0  3
 IVV  Var_50    HG1F  CG13  CB3  CA3     64.34  30.0  3
 IVV  Var_51    HG23  CG23  CB3  CA3     64.31  30.0  3
 IVV  Var_52    HG2E  CG23  CB3  CA3   -176.63  30.0  3
 IVV  Var_53    HG2F  CG23  CB3  CA3    -57.81  30.0  3
 IVV  Var_54    HG23  CG23  CB3  CG13  -170.79  30.0  3
 IVV  Var_55    HG2E  CG23  CB3  CG13   -51.74  30.0  3
 IVV  Var_56    HG2F  CG23  CB3  CG13    67.09  30.0  3
 IVV  Var_57    HG13  CG13  CB3  CG23    58.13  30.0  3
 IVV  Var_58    HG1E  CG13  CB3  CG23   177.61  30.0  3
 IVV  Var_59    HG1F  CG13  CB3  CG23   -61.81  30.0  3
 IVV  Var_60    HP    CP    C5   O4     -13.93  30.0  1
 IVV  Var_61    HPA   CP    C5   O4    -133.54  30.0  1
 IVV  Var_62    H6    C6    O6   C5     -57.72  30.0  3
 IVV  Var_63    H6A   C6    O6   C5      60.63  30.0  3
 IVV  Var_64    HP    CP    C5   O6     167.55  30.0  1
 IVV  Var_65    HPA   CP    C5   O6      47.94  30.0  1
 IVV  Var_66    H7    C7    C6   O6     179.76  30.0  3
 IVV  Var_67    H7A   C7    C6   O6     -60.99  30.0  3
 IVV  Var_68    H7B   C7    C6   O6      60.68  30.0  3
 IVV  Var_69    HP    CP    P    CA4    -38.26  30.0  3
 IVV  Var_70    HPA   CP    P    CA4     80.84  30.0  3
 IVV  Var_71    HG4   CG4   CB4  CA4     60.70  30.0  2
 IVV  Var_72    HD14  CD1   CG4  CB4   -177.80  30.0  3
 IVV  Var_73    HD1A  CD1   CG4  CB4    -57.43  30.0  3
 IVV  Var_74    HD1B  CD1   CG4  CB4     62.39  30.0  3
 IVV  Var_75    HD24  CD2   CG4  CB4    -60.15  30.0  3
 IVV  Var_76    HD2A  CD2   CG4  CB4     60.46  30.0  3
 IVV  Var_77    HD2B  CD2   CG4  CB4   -179.52  30.0  3
 IVV  Var_78    HP    CP    P    O1P     76.15  30.0  3
 IVV  Var_79    HPA   CP    P    O1P   -164.75  30.0  3
 IVV  Var_80    HP    CP    P    O2P   -152.09  30.0  3
 IVV  Var_81    HPA   CP    P    O2P    -32.99  30.0  3
 IVV  Var_82    HD24  CD2   CG4  CD1     62.62  30.0  3
 IVV  Var_83    HD2A  CD2   CG4  CD1   -176.77  30.0  3
 IVV  Var_84    HD2B  CD2   CG4  CD1    -56.74  30.0  3
 IVV  Var_85    HB4   CB4   CG4  CD1     55.48  30.0  3
 IVV  Var_86    HB4A  CB4   CG4  CD1    -59.81  30.0  3
 IVV  Var_87    HD14  CD1   CG4  CD2     57.87  30.0  3
 IVV  Var_88    HD1A  CD1   CG4  CD2    178.24  30.0  3
 IVV  Var_89    HD1B  CD1   CG4  CD2    -61.93  30.0  3
 IVV  Var_90    HB4   CB4   CG4  CD2    178.79  30.0  3
 IVV  Var_91    HB4A  CB4   CG4  CD2     63.50  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
 IVV  chir_01  CA2  N1  C2  CB2  positiv
 IVV  chir_02  CA3  N3  C3  CB3  positiv
 IVV  chir_04  CA4  P   N4  CB4  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
 IVV  plan-1  CA1  0.020
 IVV  plan-1  C1   0.020
 IVV  plan-1  O1   0.020
 IVV  plan-1  N1   0.020
 IVV  plan-1  CA2  0.020
 IVV  plan-1  HN1  0.020
 IVV  plan-2  O4   0.020
 IVV  plan-2  C5   0.020
 IVV  plan-2  O6   0.020
 IVV  plan-2  CP   0.020
 IVV  plan-3  CA2  0.020
 IVV  plan-3  C2   0.020
 IVV  plan-3  O2   0.020
 IVV  plan-3  N3   0.020
 IVV  plan-3  CA3  0.020
 IVV  plan-3  HN3  0.020
 IVV  plan-4  CA3  0.020
 IVV  plan-4  C3   0.020
 IVV  plan-4  O3   0.020
 IVV  plan-4  N4   0.020
 IVV  plan-4  CA4  0.020
 IVV  plan-4  HN4  0.020

