# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jun 10 03:17:38 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (2R,3R)-2,3,4-trihydroxy-N,N-dipropylbutanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN(CCC)C(=O)[C@H](O)[C@H](O)CO
#
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
 ZZI  ZZI  (2R,3R)-2,3,4-trihydroxy-N,N-dipropylbutanamide  ligand  36  15  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ZZI
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
 ZZI  CAA   C  CH3   0  -0.668   4.8066  -1.1122  -0.4983
 ZZI  CAB   C  CH2   0  -0.428   3.5014  -0.8857   0.2521
 ZZI  CAC   C  CH2   0  -0.302   2.4933  -0.1340  -0.6069
 ZZI  NAH   N  NT    0  -0.451   1.2393   0.1494   0.0792
 ZZI  CAG   C  CH2   0  -0.330   1.1459   1.4481   0.7293
 ZZI  CAF   C  CH2   0  -0.421   0.6350   2.5513  -0.1878
 ZZI  CAE   C  CH3   0  -0.667   0.6306   3.9039   0.5075
 ZZI  CAI   C  C     0   0.555   0.2813  -0.7906   0.0826
 ZZI  OAD   O  O     0  -0.517   0.4527  -1.9051  -0.4038
 ZZI  CAJ   C  CH1   0  -0.106  -1.0815  -0.5124   0.7245
 ZZI  OAN   O  OH1   0  -0.653  -1.2818  -1.4102   1.7869
 ZZI  CAK   C  CH1   0  -0.022  -2.1608  -0.6447  -0.3625
 ZZI  OAO   O  OH1   0  -0.659  -1.8083   0.1131  -1.4980
 ZZI  CAL   C  CH2   0  -0.171  -3.5279  -0.2748   0.1814
 ZZI  OAM   O  OH1   0  -0.669  -4.4938  -0.5333  -0.8092
 ZZI  HAA1  H  HCH3  0   0.234   5.5248  -1.6581   0.1132
 ZZI  HAA2  H  HCH3  0   0.221   4.6429  -1.6892  -1.4103
 ZZI  HAA3  H  HCH3  0   0.221   5.2683  -0.1659  -0.7864
 ZZI  HAB1  H  HCH2  0   0.230   3.0745  -1.8435   0.5557
 ZZI  HAB2  H  HCH2  0   0.223   3.6959  -0.3225   1.1691
 ZZI  HAC1  H  HCH2  0   0.245   2.9182   0.8218  -0.9213
 ZZI  HAC2  H  HCH2  0   0.246   2.2868  -0.6959  -1.5184
 ZZI  HAG1  H  HCH2  0   0.256   0.5308   1.3844   1.6263
 ZZI  HAG2  H  HCH2  0   0.261   2.1462   1.7062   1.0843
 ZZI  HAF1  H  HCH2  0   0.232   1.2600   2.5920  -1.0838
 ZZI  HAF2  H  HCH2  0   0.209  -0.3725   2.3021  -0.5279
 ZZI  HAE1  H  HCH3  0   0.223  -0.0058   3.8925   1.3942
 ZZI  HAE2  H  HCH3  0   0.224   1.6348   4.1894   0.8250
 ZZI  HAE3  H  HCH3  0   0.236   0.2587   4.6845  -0.1555
 ZZI  HAJ   H  HCH1  0   0.247  -1.1487   0.4861   1.1619
 ZZI  HAN   H  HOH1  0   0.447  -1.1902  -2.3064   1.4411
 ZZI  HAK   H  HCH1  0   0.237  -2.1829  -1.6888  -0.6935
 ZZI  HAO   H  HOH1  0   0.451  -2.0348   1.0370  -1.3478
 ZZI  HAL1  H  HCH2  0   0.213  -3.7161  -0.8526   1.0929
 ZZI  HAL2  H  HCH2  0   0.195  -3.5215   0.7865   0.4759
 ZZI  HAM   H  HOH1  0   0.457  -5.3565  -0.3080  -0.4500

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
 ZZI  CAA  CAB   single  1.522  0.020  1.522
 ZZI  CAB  CAC   single  1.523  0.020  1.523
 ZZI  CAC  NAH   single  1.457  0.020  1.457
 ZZI  NAH  CAG   single  1.455  0.020  1.455
 ZZI  NAH  CAI   single  1.342  0.020  1.342
 ZZI  CAG  CAF   single  1.523  0.020  1.523
 ZZI  CAF  CAE   single  1.521  0.020  1.521
 ZZI  CAI  OAD   double  1.228  0.020  1.228
 ZZI  CAI  CAJ   single  1.532  0.020  1.532
 ZZI  CAJ  OAN   single  1.405  0.020  1.405
 ZZI  CAJ  CAK   single  1.538  0.020  1.538
 ZZI  CAK  OAO   single  1.410  0.020  1.410
 ZZI  CAK  CAL   single  1.517  0.020  1.517
 ZZI  CAL  OAM   single  1.408  0.020  1.408
 ZZI  CAA  HAA1  single  0.970  0.020  1.090
 ZZI  CAA  HAA2  single  0.970  0.020  1.090
 ZZI  CAA  HAA3  single  0.970  0.020  1.090
 ZZI  CAB  HAB1  single  0.970  0.020  1.090
 ZZI  CAB  HAB2  single  0.970  0.020  1.090
 ZZI  CAC  HAC1  single  0.970  0.020  1.090
 ZZI  CAC  HAC2  single  0.970  0.020  1.090
 ZZI  CAG  HAG1  single  0.970  0.020  1.090
 ZZI  CAG  HAG2  single  0.970  0.020  1.090
 ZZI  CAF  HAF1  single  0.970  0.020  1.090
 ZZI  CAF  HAF2  single  0.970  0.020  1.090
 ZZI  CAE  HAE1  single  0.970  0.020  1.090
 ZZI  CAE  HAE2  single  0.970  0.020  1.090
 ZZI  CAE  HAE3  single  0.970  0.020  1.090
 ZZI  CAJ  HAJ   single  0.970  0.020  1.090
 ZZI  OAN  HAN   single  0.850  0.020  0.980
 ZZI  CAK  HAK   single  0.970  0.020  1.090
 ZZI  OAO  HAO   single  0.850  0.020  0.980
 ZZI  CAL  HAL1  single  0.970  0.020  1.090
 ZZI  CAL  HAL2  single  0.970  0.020  1.090
 ZZI  OAM  HAM   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
 ZZI  HAA3  CAA  HAA2  107.53  3.000
 ZZI  HAA3  CAA  HAA1  107.67  3.000
 ZZI  HAA2  CAA  HAA1  107.63  3.000
 ZZI  HAA3  CAA  CAB   111.33  3.000
 ZZI  HAA2  CAA  CAB   111.21  3.000
 ZZI  HAA1  CAA  CAB   111.28  3.000
 ZZI  HAB2  CAB  HAB1  106.75  3.000
 ZZI  HAB2  CAB  CAC   109.66  3.000
 ZZI  HAB1  CAB  CAC   109.34  3.000
 ZZI  HAB2  CAB  CAA   109.72  3.000
 ZZI  HAB1  CAB  CAA   109.99  3.000
 ZZI  CAC   CAB  CAA   111.28  3.000
 ZZI  HAC2  CAC  HAC1  106.50  3.000
 ZZI  HAC2  CAC  NAH   109.32  3.000
 ZZI  HAC1  CAC  NAH   107.47  3.000
 ZZI  HAC2  CAC  CAB   110.02  3.000
 ZZI  HAC1  CAC  CAB   109.68  3.000
 ZZI  NAH   CAC  CAB   113.58  3.000
 ZZI  CAI   NAH  CAG   125.31  3.000
 ZZI  CAI   NAH  CAC   118.64  3.000
 ZZI  CAG   NAH  CAC   116.05  3.000
 ZZI  HAG2  CAG  HAG1  105.26  3.000
 ZZI  HAG2  CAG  CAF   109.37  3.000
 ZZI  HAG1  CAG  CAF   110.41  3.000
 ZZI  HAG2  CAG  NAH   107.29  3.000
 ZZI  HAG1  CAG  NAH   110.60  3.000
 ZZI  CAF   CAG  NAH   113.51  3.000
 ZZI  HAF2  CAF  HAF1  106.30  3.000
 ZZI  HAF2  CAF  CAE   110.04  3.000
 ZZI  HAF1  CAF  CAE   110.08  3.000
 ZZI  HAF2  CAF  CAG   109.37  3.000
 ZZI  HAF1  CAF  CAG   109.19  3.000
 ZZI  CAE   CAF  CAG   111.71  3.000
 ZZI  HAE3  CAE  HAE2  107.68  3.000
 ZZI  HAE3  CAE  HAE1  107.63  3.000
 ZZI  HAE2  CAE  HAE1  107.63  3.000
 ZZI  HAE3  CAE  CAF   111.10  3.000
 ZZI  HAE2  CAE  CAF   111.29  3.000
 ZZI  HAE1  CAE  CAF   111.33  3.000
 ZZI  CAJ   CAI  OAD   117.07  3.000
 ZZI  CAJ   CAI  NAH   120.59  3.000
 ZZI  OAD   CAI  NAH   122.34  3.000
 ZZI  HAJ   CAJ  CAK   108.58  3.000
 ZZI  HAJ   CAJ  OAN   105.82  3.000
 ZZI  CAK   CAJ  OAN   112.30  3.000
 ZZI  HAJ   CAJ  CAI   112.87  3.000
 ZZI  CAK   CAJ  CAI   108.21  3.000
 ZZI  OAN   CAJ  CAI   109.12  3.000
 ZZI  HAN   OAN  CAJ   108.00  3.000
 ZZI  HAK   CAK  CAL   108.82  3.000
 ZZI  HAK   CAK  OAO   105.90  3.000
 ZZI  CAL   CAK  OAO   112.52  3.000
 ZZI  HAK   CAK  CAJ   108.05  3.000
 ZZI  CAL   CAK  CAJ   110.98  3.000
 ZZI  OAO   CAK  CAJ   110.34  3.000
 ZZI  HAO   OAO  CAK   109.34  3.000
 ZZI  HAL2  CAL  HAL1  106.67  3.000
 ZZI  HAL2  CAL  OAM   111.66  3.000
 ZZI  HAL1  CAL  OAM   111.76  3.000
 ZZI  HAL2  CAL  CAK   109.00  3.000
 ZZI  HAL1  CAL  CAK   108.94  3.000
 ZZI  OAM   CAL  CAK   108.74  3.000
 ZZI  HAM   OAM  CAL   108.05  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
 ZZI  CONST_01  OAD   CAI  NAH  CAC     0.00   0.0  0
 ZZI  CONST_02  CAJ   CAI  NAH  CAC   180.00   0.0  0
 ZZI  CONST_03  OAD   CAI  NAH  CAG   180.00   0.0  0
 ZZI  CONST_04  CAJ   CAI  NAH  CAG     0.00   0.0  0
 ZZI  Var_01    NAH   CAC  CAB  CAA  -178.07  30.0  3
 ZZI  Var_02    CAG   NAH  CAC  CAB    93.86  30.0  3
 ZZI  Var_03    CAF   CAG  NAH  CAC    87.97  30.0  3
 ZZI  Var_04    CAE   CAF  CAG  NAH  -176.66  30.0  3
 ZZI  Var_05    HAA1  CAA  CAB  CAC  -179.49  30.0  3
 ZZI  Var_06    HAE1  CAE  CAF  CAG   -59.77  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
 ZZI  chir_01  CAJ  CAI  OAN  CAK  positiv
 ZZI  chir_02  CAK  OAO  CAJ  CAL  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
 ZZI  plan-1  CAC  0.020
 ZZI  plan-1  NAH  0.020
 ZZI  plan-1  CAG  0.020
 ZZI  plan-1  CAI  0.020
 ZZI  plan-1  OAD  0.020
 ZZI  plan-1  CAJ  0.020

