# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:20:11 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: (2S)-2-(2-methoxyethyl)pyrrolidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCC[C@@H]1CCCN1
#
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
 49F  49F  (2S)-2-(2-methoxyethyl)pyrrolidine  ligand  24  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_49F
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
 49F  CAC  C  CH2   0  -0.452   1.9567  -1.2187  -0.0172
 49F  CAD  C  CH2   0  -0.464   3.1502  -0.2837   0.2523
 49F  CAE  C  CH2   0  -0.323   2.5927   1.1196  -0.0462
 49F  NAA  N  NH1   0  -0.584   1.1530   1.0466   0.1633
 49F  CAB  C  CH1   0  -0.090   0.7845  -0.2689  -0.3563
 49F  CAF  C  CH2   0  -0.493  -0.5632  -0.7463   0.1544
 49F  CAG  C  CH2   0  -0.114  -1.6999   0.1779  -0.2375
 49F  OAH  O  O2    0  -0.489  -2.9154  -0.3672   0.2174
 49F  CAI  C  CH3   0  -0.395  -4.0213   0.4348  -0.1031
 49F  H2   H  HCH2  0   0.231   2.1451  -1.9176  -0.8332
 49F  H3   H  HCH2  0   0.225   1.7213  -1.8181   0.8654
 49F  H5   H  HCH2  0   0.227   3.4628  -0.3505   1.2957
 49F  H6   H  HCH2  0   0.230   4.0220  -0.5212  -0.3586
 49F  H7   H  HCH2  0   0.236   3.0357   1.9021   0.5705
 49F  H8   H  HCH2  0   0.220   2.7819   1.3833  -1.0909
 49F  H9   H  HNH1  0   0.334   0.9764   1.0547   1.1639
 49F  H11  H  HCH1  0   0.222   0.7267  -0.1765  -1.4482
 49F  H12  H  HCH2  0   0.237  -0.7543  -1.7451  -0.2485
 49F  H13  H  HCH2  0   0.223  -0.5219  -0.8494   1.2447
 49F  H14  H  HCH2  0   0.197  -1.5421   1.1789   0.1868
 49F  H15  H  HCH2  0   0.189  -1.7167   0.3005  -1.3312
 49F  H16  H  HCH3  0   0.201  -3.9466   1.4367   0.3377
 49F  H17  H  HCH3  0   0.201  -4.1445   0.5549  -1.1866
 49F  H18  H  HCH3  0   0.231  -4.9155  -0.0475   0.2911

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
 49F  CAC  CAB  single  1.546  0.020  1.546
 49F  CAD  CAE  single  1.539  0.020  1.539
 49F  CAE  NAA  single  1.457  0.020  1.457
 49F  NAA  CAB  single  1.462  0.020  1.462
 49F  CAB  CAF  single  1.518  0.020  1.518
 49F  CAF  CAG  single  1.517  0.020  1.517
 49F  CAG  OAH  single  1.408  0.020  1.408
 49F  OAH  CAI  single  1.403  0.020  1.403
 49F  CAC  CAD  single  1.540  0.020  1.540
 49F  CAC  H2   single  0.970  0.020  1.090
 49F  CAC  H3   single  0.970  0.020  1.090
 49F  CAD  H5   single  0.970  0.020  1.090
 49F  CAD  H6   single  0.970  0.020  1.090
 49F  CAE  H7   single  0.970  0.020  1.090
 49F  CAE  H8   single  0.970  0.020  1.090
 49F  NAA  H9   single  0.890  0.020  1.040
 49F  CAB  H11  single  0.970  0.020  1.090
 49F  CAF  H12  single  0.970  0.020  1.090
 49F  CAF  H13  single  0.970  0.020  1.090
 49F  CAG  H14  single  0.970  0.020  1.090
 49F  CAG  H15  single  0.970  0.020  1.090
 49F  CAI  H16  single  0.970  0.020  1.090
 49F  CAI  H17  single  0.970  0.020  1.090
 49F  CAI  H18  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
 49F  H3   CAC  H2   106.86  3.000
 49F  H3   CAC  CAB  110.54  3.000
 49F  H2   CAC  CAB  111.13  3.000
 49F  H3   CAC  CAD  111.02  3.000
 49F  H2   CAC  CAD  112.71  3.000
 49F  CAB  CAC  CAD  104.65  3.000
 49F  H6   CAD  H5   107.05  3.000
 49F  H6   CAD  CAE  112.29  3.000
 49F  H5   CAD  CAE  110.18  3.000
 49F  H6   CAD  CAC  112.92  3.000
 49F  H5   CAD  CAC  110.62  3.000
 49F  CAE  CAD  CAC  103.82  3.000
 49F  H8   CAE  H7   107.27  3.000
 49F  H8   CAE  NAA  108.68  3.000
 49F  H7   CAE  NAA  110.86  3.000
 49F  H8   CAE  CAD  110.02  3.000
 49F  H7   CAE  CAD  113.43  3.000
 49F  NAA  CAE  CAD  106.52  3.000
 49F  H9   NAA  CAB  108.27  3.000
 49F  H9   NAA  CAE  108.23  3.000
 49F  CAB  NAA  CAE  104.07  3.000
 49F  H11  CAB  CAF  108.32  3.000
 49F  H11  CAB  NAA  106.93  3.000
 49F  CAF  CAB  NAA  112.78  3.000
 49F  H11  CAB  CAC  108.06  3.000
 49F  CAF  CAB  CAC  113.95  3.000
 49F  NAA  CAB  CAC  106.49  3.000
 49F  H13  CAF  H12  106.69  3.000
 49F  H13  CAF  CAG  110.04  3.000
 49F  H12  CAF  CAG  109.29  3.000
 49F  H13  CAF  CAB  109.32  3.000
 49F  H12  CAF  CAB  108.56  3.000
 49F  CAG  CAF  CAB  112.76  3.000
 49F  H15  CAG  H14  106.53  3.000
 49F  H15  CAG  OAH  110.56  3.000
 49F  H14  CAG  OAH  110.61  3.000
 49F  H15  CAG  CAF  109.64  3.000
 49F  H14  CAG  CAF  110.35  3.000
 49F  OAH  CAG  CAF  109.13  3.000
 49F  CAI  OAH  CAG  112.67  3.000
 49F  H18  CAI  H17  108.27  3.000
 49F  H18  CAI  H16  108.34  3.000
 49F  H17  CAI  H16  107.72  3.000
 49F  H18  CAI  OAH  108.13  3.000
 49F  H17  CAI  OAH  112.13  3.000
 49F  H16  CAI  OAH  112.12  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
 49F  Var_01  NAA  CAE  CAD  CAC   25.64  30.0  1
 49F  Var_02  CAB  NAA  CAE  CAD  -38.33  30.0  1
 49F  Var_03  CAB  CAC  CAD  CAE   -3.68  30.0  1
 49F  Var_04  OAH  CAG  CAF  CAB  177.21  30.0  3
 49F  Var_05  H16  CAI  OAH  CAG  -59.98  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
 49F  chir_01  CAB  CAC  NAA  CAF  positiv

