# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 19:52:58 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 1-(3-carboxypropyl)-1-methylpyrrolidinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[N+]1(CCCC1)CCCC(O)=O
#
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
 IVL  IVL  1-(3-carboxypropyl)-1-methylpyrrolidinium  ligand  30  12  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_IVL
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
 IVL  CAF   C  CH2   0  -0.323   2.6660   1.1349   0.1321
 IVL  CAE   C  CH2   0  -0.492   3.8899   0.2477   0.3201
 IVL  CAD   C  CH2   0  -0.484   3.3290  -1.1458   0.6698
 IVL  CAA   C  CH2   0  -0.335   1.8134  -0.9857   0.6675
 IVL  CAH   C  CH3   0  -0.559   1.6739  -0.2008  -1.6564
 IVL  CAJ   C  CH2   0  -0.306   0.2242   0.8343   0.0334
 IVL  CAK   C  CH2   0  -0.474  -0.9687  -0.0857  -0.1472
 IVL  CAL   C  CH2   0  -0.580  -2.2411   0.7083   0.1074
 IVL  CAM   C  C     0   0.556  -3.4847  -0.1283  -0.0181
 IVL  N3    N  NT    1  -0.399   1.5510   0.1915  -0.2259
 IVL  OAB   O  O     0  -0.441  -3.5053  -1.3009  -0.2962
 IVL  OAC   O  OH1   0  -0.594  -4.5796   0.5851   0.2168
 IVL  HAA1  H  HCH2  0   0.310   1.2709  -1.8546   0.3021
 IVL  HAA2  H  HCH2  0   0.305   1.4362  -0.7234   1.6558
 IVL  HAD1  H  HCH2  0   0.272   3.6456  -1.8910  -0.0581
 IVL  HAD2  H  HCH2  0   0.283   3.6608  -1.4893   1.6470
 IVL  HAE1  H  HCH2  0   0.273   4.4967   0.2131  -0.5832
 IVL  HAE2  H  HCH2  0   0.284   4.5164   0.6506   1.1130
 IVL  HAF1  H  HCH2  0   0.302   2.3817   1.6220   1.0636
 IVL  HAF2  H  HCH2  0   0.310   2.7591   1.8925  -0.6434
 IVL  HAH1  H  HCH3  0   0.303   2.6778  -0.5636  -1.8561
 IVL  HAH2  H  HCH3  0   0.297   0.9607  -0.9853  -1.8856
 IVL  HAH3  H  HCH3  0   0.295   1.4789   0.6705  -2.2759
 IVL  HAJ1  H  HCH2  0   0.300   0.1647   1.6934  -0.6364
 IVL  HAJ2  H  HCH2  0   0.298   0.2586   1.2075   1.0574
 IVL  HAK1  H  HCH2  0   0.268  -0.9973  -0.5021  -1.1545
 IVL  HAK2  H  HCH2  0   0.268  -0.9132  -0.9207   0.5528
 IVL  HAL1  H  HCH2  0   0.291  -2.2292   1.1558   1.1059
 IVL  HAL2  H  HCH2  0   0.292  -2.3206   1.5456  -0.5923
 IVL  HAC   H  HOH1  0   0.482  -5.3654   0.0247   0.1321

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
 IVL  CAA  CAD   single  1.524  0.020  1.524
 IVL  CAA  N3    single  1.501  0.020  1.501
 IVL  CAD  CAE   single  1.542  0.020  1.542
 IVL  CAE  CAF   single  1.523  0.020  1.523
 IVL  CAF  N3    single  1.504  0.020  1.504
 IVL  CAH  N3    single  1.488  0.020  1.488
 IVL  CAJ  CAK   single  1.517  0.020  1.517
 IVL  CAJ  N3    single  1.497  0.020  1.497
 IVL  CAK  CAL   single  1.521  0.020  1.521
 IVL  CAL  CAM   single  1.504  0.020  1.504
 IVL  CAM  OAC   single  1.328  0.020  1.328
 IVL  CAM  OAB   double  1.205  0.020  1.205
 IVL  CAA  HAA1  single  0.970  0.020  1.090
 IVL  CAA  HAA2  single  0.970  0.020  1.090
 IVL  CAD  HAD1  single  0.970  0.020  1.090
 IVL  CAD  HAD2  single  0.970  0.020  1.090
 IVL  CAE  HAE1  single  0.970  0.020  1.090
 IVL  CAE  HAE2  single  0.970  0.020  1.090
 IVL  CAF  HAF1  single  0.970  0.020  1.090
 IVL  CAF  HAF2  single  0.970  0.020  1.090
 IVL  CAH  HAH1  single  0.970  0.020  1.090
 IVL  CAH  HAH2  single  0.970  0.020  1.090
 IVL  CAH  HAH3  single  0.970  0.020  1.090
 IVL  CAJ  HAJ1  single  0.970  0.020  1.090
 IVL  CAJ  HAJ2  single  0.970  0.020  1.090
 IVL  CAK  HAK1  single  0.970  0.020  1.090
 IVL  CAK  HAK2  single  0.970  0.020  1.090
 IVL  CAL  HAL1  single  0.970  0.020  1.090
 IVL  CAL  HAL2  single  0.970  0.020  1.090
 IVL  OAC  HAC   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
 IVL  HAF2  CAF  HAF1  108.69  3.000
 IVL  HAF2  CAF  N3    109.30  3.000
 IVL  HAF1  CAF  N3    106.90  3.000
 IVL  HAF2  CAF  CAE   115.13  3.000
 IVL  HAF1  CAF  CAE   111.39  3.000
 IVL  N3    CAF  CAE   105.06  3.000
 IVL  HAE2  CAE  HAE1  107.19  3.000
 IVL  HAE2  CAE  CAD   112.26  3.000
 IVL  HAE1  CAE  CAD   111.23  3.000
 IVL  HAE2  CAE  CAF   109.69  3.000
 IVL  HAE1  CAE  CAF   111.34  3.000
 IVL  CAD   CAE  CAF   105.19  3.000
 IVL  HAD2  CAD  HAD1  107.21  3.000
 IVL  HAD2  CAD  CAA   109.74  3.000
 IVL  HAD1  CAD  CAA   111.10  3.000
 IVL  HAD2  CAD  CAE   112.21  3.000
 IVL  HAD1  CAD  CAE   111.17  3.000
 IVL  CAA   CAD  CAE   105.45  3.000
 IVL  HAA2  CAA  HAA1  108.93  3.000
 IVL  HAA2  CAA  N3    106.89  3.000
 IVL  HAA1  CAA  N3    109.84  3.000
 IVL  HAA2  CAA  CAD   111.60  3.000
 IVL  HAA1  CAA  CAD   114.37  3.000
 IVL  N3    CAA  CAD   104.90  3.000
 IVL  HAH3  CAH  HAH2  109.97  3.000
 IVL  HAH3  CAH  HAH1  109.20  3.000
 IVL  HAH2  CAH  HAH1  109.10  3.000
 IVL  HAH3  CAH  N3    108.77  3.000
 IVL  HAH2  CAH  N3    109.84  3.000
 IVL  HAH1  CAH  N3    109.95  3.000
 IVL  HAJ2  CAJ  HAJ1  107.99  3.000
 IVL  HAJ2  CAJ  N3    106.36  3.000
 IVL  HAJ1  CAJ  N3    106.27  3.000
 IVL  HAJ2  CAJ  CAK   110.12  3.000
 IVL  HAJ1  CAJ  CAK   111.19  3.000
 IVL  N3    CAJ  CAK   114.57  3.000
 IVL  HAK2  CAK  HAK1  107.56  3.000
 IVL  HAK2  CAK  CAL   109.55  3.000
 IVL  HAK1  CAK  CAL   109.40  3.000
 IVL  HAK2  CAK  CAJ   110.34  3.000
 IVL  HAK1  CAK  CAJ   111.23  3.000
 IVL  CAL   CAK  CAJ   108.74  3.000
 IVL  HAL2  CAL  HAL1  105.75  3.000
 IVL  HAL2  CAL  CAM   108.19  3.000
 IVL  HAL1  CAL  CAM   108.22  3.000
 IVL  HAL2  CAL  CAK   110.68  3.000
 IVL  HAL1  CAL  CAK   110.92  3.000
 IVL  CAM   CAL  CAK   112.78  3.000
 IVL  OAC   CAM  OAB   123.33  3.000
 IVL  OAB   CAM  CAL   125.07  3.000
 IVL  OAC   CAM  CAL   111.60  3.000
 IVL  CAJ   N3   CAH   110.66  3.000
 IVL  CAJ   N3   CAA   112.87  3.000
 IVL  CAH   N3   CAA   110.55  3.000
 IVL  CAJ   N3   CAF   110.27  3.000
 IVL  CAH   N3   CAF   109.45  3.000
 IVL  CAA   N3   CAF   102.75  3.000
 IVL  HAC   OAC  CAM   110.04  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
 IVL  CONST_01  HAC  OAC  CAM  CAL   180.00   0.0  0
 IVL  Var_01    CAA  CAD  CAE  CAF    -0.13  30.0  1
 IVL  Var_02    N3   CAA  CAD  CAE    24.37  30.0  1
 IVL  Var_03    N3   CAF  CAE  CAD   -24.13  30.0  1
 IVL  Var_04    N3   CAJ  CAK  CAL  -178.35  30.0  1
 IVL  Var_05    CAM  CAL  CAK  CAJ  -178.72  30.0  3
 IVL  Var_06    OAC  CAM  CAL  CAK   179.60  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
 IVL  chir_01  N3  CAF  CAA  CAJ  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
 IVL  plan-1  CAL  0.020
 IVL  plan-1  CAM  0.020
 IVL  plan-1  OAB  0.020
 IVL  plan-1  OAC  0.020
 IVL  plan-1  HAC  0.020

