# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  4 01:08:50 2021
#   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  81  35  .  2022-09-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT (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  -0.551  16.2700   3.5986  17.9167
 IVV  CB1   C  CH1   0  -0.184  14.8415   4.0227  18.2808
 IVV  CG11  C  CH3   0  -0.690  14.7673   5.5097  18.6120
 IVV  CG21  C  CH3   0  -0.631  13.8914   3.6744  17.1406
 IVV  C1    C  C     0   0.486  17.2190   3.7958  19.0755
 IVV  O1    O  O     0  -0.273  17.1308   3.1293  20.0980
 IVV  N1    N  NH1   0  -0.665  18.1430   4.7602  18.8996
 IVV  CA2   C  CH1   0  -0.225  19.0694   5.1810  19.9143
 IVV  C2    C  C     0   0.571  18.9451   6.6869  20.1278
 IVV  O2    O  O     0  -0.509  18.4726   7.4241  19.2778
 IVV  CB2   C  CH1   0  -0.224  20.5292   4.7931  19.5855
 IVV  CG12  C  CH3   0  -0.650  20.6801   3.2780  19.5454
 IVV  CG22  C  CH3   0  -0.641  21.0249   5.4236  18.2879
 IVV  N3    N  NH1   0  -0.578  19.4197   7.1123  21.3125
 IVV  CA3   C  CH1   0  -0.210  19.5269   8.5046  21.6843
 IVV  C3    C  C     0   0.560  21.0151   8.8469  21.7437
 IVV  O3    O  O     0  -0.567  21.7717   8.2132  22.4599
 IVV  CB3   C  CH1   0  -0.202  18.8454   8.8045  23.0276
 IVV  CG13  C  CH3   0  -0.665  19.0071  10.2786  23.3829
 IVV  CG23  C  CH3   0  -0.691  17.3695   8.4278  22.9782
 IVV  N4    N  NH1   0  -0.616  21.4035   9.8551  20.9415
 IVV  O4    O  O     0  -0.526  24.6572  10.0597  23.6137
 IVV  P     P  P     0   1.250  22.9402  11.9349  21.5110
 IVV  C5    C  C     0   0.565  24.2510  11.1754  23.8222
 IVV  C6    C  CH2   0  -0.186  26.2364  11.7723  24.9535
 IVV  O6    O  O2    0  -0.489  24.9174  12.1010  24.4836
 IVV  C7    C  CH3   0  -0.676  26.8125  13.0028  25.6063
 IVV  CA4   C  CH1   0  -0.321  22.7759  10.2733  20.7483
 IVV  CB4   C  CH2   0  -0.440  23.1427  10.2875  19.2650
 IVV  CG4   C  CH1   0  -0.233  22.9751   8.9320  18.5750
 IVV  O1P   O  O     0  -0.811  21.9014  12.8799  21.0175
 IVV  O2P   O  OH1   0  -0.621  24.4760  12.3794  21.3077
 IVV  CD1   C  CH3   0  -0.636  23.3181   9.0675  17.0951
 IVV  CD2   C  CH3   0  -0.678  23.8218   7.8477  19.2334
 IVV  HA1   H  HCH2  0   0.216  16.6017   4.1482  17.0312
 IVV  HA1A  H  HCH2  0   0.264  16.2797   2.5371  17.6563
 IVV  HB1   H  HCH1  0   0.182  14.5382   3.4525  19.1645
 IVV  HG11  H  HCH3  0   0.242  15.3920   5.7807  19.4649
 IVV  HG1A  H  HCH3  0   0.214  15.0936   6.1139  17.7620
 IVV  HG1B  H  HCH3  0   0.226  13.7441   5.8011  18.8528
 IVV  HG21  H  HCH3  0   0.186  13.9041   2.6050  16.9236
 IVV  HG2A  H  HCH3  0   0.252  12.8657   3.9539  17.3858
 IVV  HG2B  H  HCH3  0   0.223  14.1693   4.2021  16.2249
 IVV  HN1   H  HNH1  0   0.391  18.0849   5.3266  18.0683
 IVV  HA2   H  HCH1  0   0.287  18.7906   4.6774  20.8425
 IVV  HB2   H  HCH1  0   0.169  21.1456   5.1711  20.4082
 IVV  HG12  H  HCH3  0   0.234  20.3565   2.8200  20.4809
 IVV  HG1C  H  HCH3  0   0.216  20.0929   2.8412  18.7351
 IVV  HG1D  H  HCH3  0   0.241  21.7231   3.0029  19.3828
 IVV  HG22  H  HCH3  0   0.195  20.9553   6.5115  18.2947
 IVV  HG2C  H  HCH3  0   0.250  22.0724   5.1676  18.1267
 IVV  HG2D  H  HCH3  0   0.180  20.4676   5.0531  17.4249
 IVV  HN3   H  HNH1  0   0.426  19.7819   6.4317  21.9638
 IVV  HA3   H  HCH1  0   0.293  19.0219   9.0852  20.9099
 IVV  HB3   H  HCH1  0   0.266  19.3368   8.2022  23.8007
 IVV  HG13  H  HCH3  0   0.209  20.0469  10.5641  23.5439
 IVV  HG1E  H  HCH3  0   0.198  18.6047  10.9178  22.5928
 IVV  HG1F  H  HCH3  0   0.277  18.4666  10.5133  24.3010
 IVV  HG23  H  HCH3  0   0.256  17.2222   7.3708  22.7612
 IVV  HG2E  H  HCH3  0   0.215  16.8951   8.6413  23.9360
 IVV  HG2F  H  HCH3  0   0.229  16.8461   9.0074  22.2129
 IVV  HN4   H  HNH1  0   0.376  20.7025  10.3198  20.3839
 IVV  H6    H  HCH2  0   0.257  26.1770  10.9448  25.6643
 IVV  H6A   H  HCH2  0   0.221  26.8529  11.4497  24.1118
 IVV  H7    H  HCH3  0   0.253  27.8207  12.7803  25.9556
 IVV  H7A   H  HCH3  0   0.245  26.8779  13.8370  24.9079
 IVV  H7B   H  HCH3  0   0.243  26.2256  13.3143  26.4709
 IVV  HA4   H  HCH1  0   0.281  23.4167   9.5868  21.3046
 IVV  HB4   H  HCH2  0   0.223  22.5297  11.0366  18.7517
 IVV  HB4A  H  HCH2  0   0.228  24.1824  10.6130  19.1613
 IVV  HG4   H  HCH1  0   0.235  21.9202   8.6378  18.6439
 IVV  HP    H  HCH2  0   0.356  22.6472  12.6297  23.7872
 IVV  HPA   H  HCH2  0   0.344  22.1554  10.9485  23.5577
 IVV  HO2P  H  HOH1  0   0.545  24.6432  12.9462  20.5436
 IVV  HD14  H  HCH3  0   0.240  22.7221   9.8464  16.6166
 IVV  HD1A  H  HCH3  0   0.174  24.3712   9.3217  16.9568
 IVV  HD1B  H  HCH3  0   0.246  23.1308   8.1322  16.5666
 IVV  HD24  H  HCH3  0   0.205  23.4645   7.5881  20.2307
 IVV  HD2A  H  HCH3  0   0.254  23.8099   6.9321  18.6407
 IVV  HD2B  H  HCH3  0   0.266  24.8632   8.1676  19.3199
 IVV  CP    C  CH2   0  -0.771  22.9265  11.6842  23.3212

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     double  1.488  0.020  1.488
 IVV  CA4   P     single  1.836  0.020  1.836
 IVV  O2P   P     single  1.612  0.020  1.612
 IVV  P     CP    single  1.828  0.020  1.828
 IVV  CA1   C1    single  1.511  0.020  1.511
 IVV  N1    C1    single  1.347  0.020  1.347
 IVV  C1    O1    double  1.224  0.020  1.224
 IVV  N1    CA2   single  1.437  0.020  1.437
 IVV  N1    HN1   single  0.860  0.020  1.020
 IVV  CA2   C2    single  1.526  0.020  1.526
 IVV  O2    C2    double  1.220  0.020  1.220
 IVV  C2    N3    single  1.345  0.020  1.345
 IVV  N4    C3    single  1.346  0.020  1.346
 IVV  CA3   C3    single  1.528  0.020  1.528
 IVV  C3    O3    double  1.219  0.020  1.219
 IVV  N3    CA3   single  1.445  0.020  1.445
 IVV  N3    HN3   single  0.860  0.020  1.020
 IVV  CA4   N4    single  1.448  0.020  1.448
 IVV  N4    HN4   single  0.860  0.020  1.020
 IVV  C5    O4    double  1.206  0.020  1.206
 IVV  CP    C5    single  1.505  0.020  1.505
 IVV  C5    O6    single  1.318  0.020  1.318
 IVV  O6    C6    single  1.438  0.020  1.438
 IVV  C7    C6    single  1.507  0.020  1.507
 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  1.525  0.020  1.525
 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  1.523  0.020  1.523
 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  1.525  0.020  1.525
 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  1.525  0.020  1.525
 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  1.524  0.020  1.524
 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  1.525  0.020  1.525
 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  1.524  0.020  1.524
 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  O2P   HO2P  single  0.850  0.020  0.980
 IVV  CA1   CB1   single  1.534  0.020  1.534
 IVV  CA1   HA1   single  0.970  0.020  1.090
 IVV  CA1   HA1A  single  0.970  0.020  1.090
 IVV  CB2   CA2   single  1.546  0.020  1.546
 IVV  CA2   HA2   single  0.970  0.020  1.090
 IVV  CA3   CB3   single  1.536  0.020  1.536
 IVV  CA3   HA3   single  0.970  0.020  1.090
 IVV  CB4   CA4   single  1.528  0.020  1.528
 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  1.530  0.020  1.530
 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   107.01  3.000
 IVV  HA1A  CA1   C1    107.69  3.000
 IVV  HA1   CA1   C1    111.41  3.000
 IVV  HA1A  CA1   CB1   109.47  3.000
 IVV  HA1   CA1   CB1   109.61  3.000
 IVV  C1    CA1   CB1   111.52  3.000
 IVV  HB1   CB1   CG21  108.18  3.000
 IVV  HB1   CB1   CG11  108.61  3.000
 IVV  CG21  CB1   CG11  110.79  3.000
 IVV  HB1   CB1   CA1   107.80  3.000
 IVV  CG21  CB1   CA1   109.86  3.000
 IVV  CG11  CB1   CA1   111.49  3.000
 IVV  HG1B  CG11  HG1A  107.70  3.000
 IVV  HG1B  CG11  HG11  107.35  3.000
 IVV  HG1A  CG11  HG11  107.44  3.000
 IVV  HG1B  CG11  CB1   110.73  3.000
 IVV  HG1A  CG11  CB1   110.83  3.000
 IVV  HG11  CG11  CB1   112.58  3.000
 IVV  HG2B  CG21  HG2A  107.68  3.000
 IVV  HG2B  CG21  HG21  107.68  3.000
 IVV  HG2A  CG21  HG21  107.86  3.000
 IVV  HG2B  CG21  CB1   110.97  3.000
 IVV  HG2A  CG21  CB1   111.06  3.000
 IVV  HG21  CG21  CB1   111.43  3.000
 IVV  N1    C1    O1    123.26  3.000
 IVV  O1    C1    CA1   121.64  3.000
 IVV  N1    C1    CA1   115.09  3.000
 IVV  HN1   N1    CA2   117.07  3.000
 IVV  HN1   N1    C1    118.08  3.000
 IVV  CA2   N1    C1    124.03  3.000
 IVV  HA2   CA2   CB2   107.82  3.000
 IVV  HA2   CA2   C2    108.38  3.000
 IVV  CB2   CA2   C2    110.75  3.000
 IVV  HA2   CA2   N1    107.48  3.000
 IVV  CB2   CA2   N1    112.65  3.000
 IVV  C2    CA2   N1    109.59  3.000
 IVV  N3    C2    O2    123.99  3.000
 IVV  N3    C2    CA2   113.99  3.000
 IVV  O2    C2    CA2   122.02  3.000
 IVV  HB2   CB2   CG22  108.26  3.000
 IVV  HB2   CB2   CG12  107.90  3.000
 IVV  CG22  CB2   CG12  110.89  3.000
 IVV  HB2   CB2   CA2   106.57  3.000
 IVV  CG22  CB2   CA2   112.59  3.000
 IVV  CG12  CB2   CA2   110.41  3.000
 IVV  HG1D  CG12  HG1C  107.62  3.000
 IVV  HG1D  CG12  HG12  107.79  3.000
 IVV  HG1C  CG12  HG12  108.00  3.000
 IVV  HG1D  CG12  CB2   110.46  3.000
 IVV  HG1C  CG12  CB2   111.36  3.000
 IVV  HG12  CG12  CB2   111.45  3.000
 IVV  HG2D  CG22  HG2C  107.08  3.000
 IVV  HG2D  CG22  HG22  108.12  3.000
 IVV  HG2C  CG22  HG22  107.25  3.000
 IVV  HG2D  CG22  CB2   111.48  3.000
 IVV  HG2C  CG22  CB2   109.93  3.000
 IVV  HG22  CG22  CB2   112.73  3.000
 IVV  HN3   N3    CA3   117.20  3.000
 IVV  HN3   N3    C2    118.80  3.000
 IVV  CA3   N3    C2    123.88  3.000
 IVV  HA3   CA3   CB3   108.14  3.000
 IVV  HA3   CA3   C3    111.03  3.000
 IVV  CB3   CA3   C3    110.76  3.000
 IVV  HA3   CA3   N3    107.19  3.000
 IVV  CB3   CA3   N3    112.35  3.000
 IVV  C3    CA3   N3    107.34  3.000
 IVV  N4    C3    O3    124.08  3.000
 IVV  O3    C3    CA3   120.71  3.000
 IVV  N4    C3    CA3   115.20  3.000
 IVV  HB3   CB3   CG23  108.73  3.000
 IVV  HB3   CB3   CG13  108.62  3.000
 IVV  CG23  CB3   CG13  110.44  3.000
 IVV  HB3   CB3   CA3   108.09  3.000
 IVV  CG23  CB3   CA3   110.68  3.000
 IVV  CG13  CB3   CA3   110.21  3.000
 IVV  HG1F  CG13  HG1E  107.46  3.000
 IVV  HG1F  CG13  HG13  106.98  3.000
 IVV  HG1E  CG13  HG13  107.74  3.000
 IVV  HG1F  CG13  CB3   110.58  3.000
 IVV  HG1E  CG13  CB3   110.97  3.000
 IVV  HG13  CG13  CB3   112.88  3.000
 IVV  HG2F  CG23  HG2E  107.63  3.000
 IVV  HG2F  CG23  HG23  108.08  3.000
 IVV  HG2E  CG23  HG23  107.84  3.000
 IVV  HG2F  CG23  CB3   110.80  3.000
 IVV  HG2E  CG23  CB3   110.16  3.000
 IVV  HG23  CG23  CB3   112.17  3.000
 IVV  HN4   N4    CA4   116.86  3.000
 IVV  HN4   N4    C3    118.29  3.000
 IVV  CA4   N4    C3    124.72  3.000
 IVV  O2P   P     O1P   116.62  3.000
 IVV  O2P   P     CP     99.78  3.000
 IVV  O1P   P     CP    114.22  3.000
 IVV  CP    P     CA4   106.66  3.000
 IVV  O2P   P     CA4   106.41  3.000
 IVV  O1P   P     CA4   111.99  3.000
 IVV  CP    C5    O6    112.00  3.000
 IVV  O6    C5    O4    124.48  3.000
 IVV  CP    C5    O4    123.51  3.000
 IVV  H6A   C6    H6    107.96  3.000
 IVV  H6A   C6    C7    111.05  3.000
 IVV  H6    C6    C7    110.93  3.000
 IVV  H6A   C6    O6    109.48  3.000
 IVV  H6    C6    O6    109.62  3.000
 IVV  C7    C6    O6    107.79  3.000
 IVV  C6    O6    C5    117.84  3.000
 IVV  H7B   C7    H7A   108.77  3.000
 IVV  H7B   C7    H7    107.58  3.000
 IVV  H7A   C7    H7    107.82  3.000
 IVV  H7B   C7    C6    111.77  3.000
 IVV  H7A   C7    C6    111.73  3.000
 IVV  H7    C7    C6    109.01  3.000
 IVV  HA4   CA4   CB4   111.08  3.000
 IVV  HA4   CA4   P     107.76  3.000
 IVV  CB4   CA4   P     111.93  3.000
 IVV  HA4   CA4   N4    107.87  3.000
 IVV  CB4   CA4   N4    111.09  3.000
 IVV  P     CA4   N4    106.91  3.000
 IVV  HB4A  CB4   HB4   106.48  3.000
 IVV  HB4A  CB4   CG4   108.96  3.000
 IVV  HB4   CB4   CG4   109.46  3.000
 IVV  HB4A  CB4   CA4   108.84  3.000
 IVV  HB4   CB4   CA4   109.08  3.000
 IVV  CG4   CB4   CA4   113.78  3.000
 IVV  HG4   CG4   CD2   108.42  3.000
 IVV  HG4   CG4   CD1   107.51  3.000
 IVV  CD2   CG4   CD1   110.93  3.000
 IVV  HG4   CG4   CB4   108.33  3.000
 IVV  CD2   CG4   CB4   111.98  3.000
 IVV  CD1   CG4   CB4   109.53  3.000
 IVV  HO2P  O2P   P     115.24  3.000
 IVV  HD1B  CD1   HD1A  107.69  3.000
 IVV  HD1B  CD1   HD14  107.81  3.000
 IVV  HD1A  CD1   HD14  107.76  3.000
 IVV  HD1B  CD1   CG4   110.82  3.000
 IVV  HD1A  CD1   CG4   111.13  3.000
 IVV  HD14  CD1   CG4   111.47  3.000
 IVV  HD2B  CD2   HD2A  107.40  3.000
 IVV  HD2B  CD2   HD24  108.03  3.000
 IVV  HD2A  CD2   HD24  107.06  3.000
 IVV  HD2B  CD2   CG4   110.80  3.000
 IVV  HD2A  CD2   CG4   110.87  3.000
 IVV  HD24  CD2   CG4   112.47  3.000
 IVV  HPA   CP    HP    108.12  3.000
 IVV  HPA   CP    C5    108.77  3.000
 IVV  HP    CP    C5    112.11  3.000
 IVV  HPA   CP    P     108.20  3.000
 IVV  HP    CP    P     107.83  3.000
 IVV  C5    CP    P     111.69  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  HN3   N3    C2   CA2      0.00   0.0  0
 IVV  CONST_09  HN4   N4    C3   CA3      0.00   0.0  0
 IVV  Var_01    N1    C1    CA1  CB1   -112.04  30.0  3
 IVV  Var_02    C1    CA1   CB1  CG11    62.65  30.0  2
 IVV  Var_03    P     CP    C5   O4     -71.11  30.0  2
 IVV  Var_04    O1P   P     CP   C5    -158.37  30.0  1
 IVV  Var_05    C7    C6    O6   C5     177.05  30.0  3
 IVV  Var_06    CP    C5    O6   C6    -176.52  30.0  1
 IVV  Var_07    CD1   CG4   CB4  CA4    178.00  30.0  1
 IVV  Var_08    HG11  CG11  CB1  CA1    -60.76  30.0  3
 IVV  Var_09    HG21  CG21  CB1  CA1     58.83  30.0  3
 IVV  Var_10    HG12  CG12  CB2  CA2    -56.24  30.0  3
 IVV  Var_11    HG22  CG22  CB2  CA2     57.27  30.0  3
 IVV  Var_12    HG13  CG13  CB3  CA3    -64.13  30.0  3
 IVV  Var_13    HG23  CG23  CB3  CA3     59.70  30.0  3
 IVV  Var_14    H7    C7    C6   O6    -179.06  30.0  3
 IVV  Var_15    HD14  CD1   CG4  CB4    -55.48  30.0  3
 IVV  Var_16    HD24  CD2   CG4  CB4     68.89  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
 IVV  chir_05  P    CA4  O2P  CP   both

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

