# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 20:02:56 2020
#   Inital geometry file: a 42 line input string
#   Ligand name: pyrrolidine-1-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CN1CCCC1
#
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
 FP6  FP6  pyrrolidine-1-carbaldehyde  ligand  16  7  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FP6
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
 FP6  OAA   O  O     0  -0.507  -2.5087  -0.3812  -0.0474
 FP6  CAB   C  C1    0   0.251  -1.6228   0.4580   0.0350
 FP6  CAC   C  CH2   0  -0.473   1.9608   0.4650  -0.3320
 FP6  CAD   C  CH2   0  -0.487   1.7213  -0.9539   0.1796
 FP6  CAE   C  CH2   0  -0.265   0.7226   1.2098   0.1495
 FP6  CAF   C  CH2   0  -0.260   0.2220  -1.1602  -0.0259
 FP6  NAG   N  NT    0  -0.427  -0.3191   0.1909   0.0679
 FP6  HAB   H  H     0   0.194  -1.8378   1.5371   0.0900
 FP6  HACA  H  HCH2  0   0.240   2.0035   0.4742  -1.4233
 FP6  HAD   H  HCH2  0   0.254   2.3130  -1.7054  -0.3411
 FP6  HADA  H  HCH2  0   0.241   1.9664  -1.0164   1.2419
 FP6  HAE   H  HCH2  0   0.240   0.8517   1.5522   1.1801
 FP6  HAEA  H  HCH2  0   0.257   0.4732   2.0749  -0.4651
 FP6  HAF   H  HCH2  0   0.241   0.0058  -1.5845  -1.0100
 FP6  HAFA  H  HCH2  0   0.249  -0.2208  -1.8173   0.7235
 FP6  HAC   H  HCH2  0   0.253   2.8810   0.9095   0.0443

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
 FP6  OAA  CAB   double  1.223  0.020  1.223
 FP6  CAB  NAG   single  1.331  0.020  1.331
 FP6  CAC  CAD   single  1.527  0.020  1.527
 FP6  CAC  CAE   single  1.523  0.020  1.523
 FP6  CAD  CAF   single  1.527  0.020  1.527
 FP6  CAE  NAG   single  1.459  0.020  1.459
 FP6  CAF  NAG   single  1.458  0.020  1.458
 FP6  CAB  HAB   single  0.930  0.020  1.080
 FP6  CAC  HAC   single  0.970  0.020  1.090
 FP6  CAC  HACA  single  0.970  0.020  1.090
 FP6  CAD  HAD   single  0.970  0.020  1.090
 FP6  CAD  HADA  single  0.970  0.020  1.090
 FP6  CAE  HAE   single  0.970  0.020  1.090
 FP6  CAE  HAEA  single  0.970  0.020  1.090
 FP6  CAF  HAF   single  0.970  0.020  1.090
 FP6  CAF  HAFA  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
 FP6  HAB   CAB  NAG  112.73  3.000
 FP6  HAB   CAB  OAA  122.28  3.000
 FP6  NAG   CAB  OAA  124.99  3.000
 FP6  HACA  CAC  HAC  107.98  3.000
 FP6  HACA  CAC  CAE  110.09  3.000
 FP6  HAC   CAC  CAE  112.22  3.000
 FP6  HACA  CAC  CAD  110.41  3.000
 FP6  HAC   CAC  CAD  113.32  3.000
 FP6  CAE   CAC  CAD  102.77  3.000
 FP6  HADA  CAD  HAD  107.68  3.000
 FP6  HADA  CAD  CAF  110.09  3.000
 FP6  HAD   CAD  CAF  112.07  3.000
 FP6  HADA  CAD  CAC  110.11  3.000
 FP6  HAD   CAD  CAC  113.31  3.000
 FP6  CAF   CAD  CAC  103.55  3.000
 FP6  HAEA  CAE  HAE  108.06  3.000
 FP6  HAEA  CAE  NAG  111.05  3.000
 FP6  HAE   CAE  NAG  110.82  3.000
 FP6  HAEA  CAE  CAC  113.32  3.000
 FP6  HAE   CAE  CAC  110.80  3.000
 FP6  NAG   CAE  CAC  102.78  3.000
 FP6  HAFA  CAF  HAF  107.72  3.000
 FP6  HAFA  CAF  NAG  111.30  3.000
 FP6  HAF   CAF  NAG  110.12  3.000
 FP6  HAFA  CAF  CAD  112.80  3.000
 FP6  HAF   CAF  CAD  111.57  3.000
 FP6  NAG   CAF  CAD  103.32  3.000
 FP6  CAF   NAG  CAE  112.68  3.000
 FP6  CAF   NAG  CAB  123.21  3.000
 FP6  CAE   NAG  CAB  124.08  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
 FP6  CONST_01  CAE  NAG  CAB  OAA  180.00   0.0  0
 FP6  CONST_02  CAF  NAG  CAB  OAA    0.00   0.0  0
 FP6  Var_01    NAG  CAF  CAD  CAC  -28.04  30.0  1
 FP6  Var_02    CAF  NAG  CAE  CAC   17.05  30.0  1
 FP6  Var_03    NAG  CAE  CAC  CAD  -33.76  30.0  1
 FP6  Var_04    CAE  NAG  CAF  CAD    6.91  30.0  1
 FP6  Var_05    CAF  CAD  CAC  CAE   38.57  30.0  1

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
 FP6  plan-1  OAA  0.020
 FP6  plan-1  CAB  0.020
 FP6  plan-1  CAE  0.020
 FP6  plan-1  CAF  0.020
 FP6  plan-1  NAG  0.020
 FP6  plan-1  HAB  0.020

