# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 13:46:07 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCSCc1oc(C=O)cc1
#
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
 3EC  3EC  5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde  ligand  23  12  .  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_3EC
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
 3EC  OAI  O  O     0  -0.401   3.5683   2.0973   0.2383
 3EC  CAL  C  C1    0   0.073   3.7712   0.9097   0.3744
 3EC  CAK  C  CR5   0   0.243   2.7943  -0.1243   0.1374
 3EC  OAJ  O  O     0  -0.407   1.5473   0.2092  -0.2679
 3EC  CAH  C  CR15  0  -0.298   2.8991  -1.4804   0.2464
 3EC  CAG  C  CR15  0  -0.352   1.6360  -2.0034  -0.1147
 3EC  CAF  C  CR5   0   0.406   0.8558  -0.9281  -0.4224
 3EC  CAE  C  CH2   0  -0.658  -0.5526  -0.8263  -0.8570
 3EC  SAD  S  S2    0  -0.024  -1.5715  -0.1423   0.4942
 3EC  CAC  C  CH2   0  -0.545  -3.1499   0.0177  -0.3873
 3EC  CAB  C  CH2   0  -0.279  -4.1985   0.6035   0.5480
 3EC  NAA  N  NH2   0  -0.796  -5.4560   0.7476  -0.1655
 3EC  H1   H  H     0   0.206   4.7474   0.5143   0.6988
 3EC  H2   H  HCR5  0   0.287   3.7776  -2.0274   0.5502
 3EC  H3   H  HCR5  0   0.280   1.3346  -3.0374  -0.1473
 3EC  H4   H  HCH2  0   0.300  -0.6387  -0.1762  -1.7305
 3EC  H5   H  HCH2  0   0.300  -0.9144  -1.8173  -1.1293
 3EC  H6   H  HCH2  0   0.265  -3.0195   0.6691  -1.2532
 3EC  H7   H  HCH2  0   0.263  -3.4630  -0.9671  -0.7420
 3EC  H8   H  HCH2  0   0.207  -4.2662  -0.0181   1.4510
 3EC  H9   H  HCH2  0   0.232  -3.8715   1.5935   0.8727
 3EC  H10  H  HNH2  0   0.344  -5.8756  -0.1635  -0.3035
 3EC  H11  H  HNH2  0   0.353  -6.1102   1.2685   0.4037

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
 3EC  OAJ  CAK  aromatic  1.353  0.020  1.353
 3EC  OAJ  CAF  aromatic  1.340  0.020  1.340
 3EC  CAL  CAK  single    1.442  0.020  1.442
 3EC  CAL  OAI  double    1.212  0.020  1.212
 3EC  CAE  CAF  single    1.477  0.020  1.477
 3EC  CAE  SAD  single    1.825  0.020  1.825
 3EC  CAK  CAH  aromatic  1.364  0.020  1.364
 3EC  CAF  CAG  aromatic  1.364  0.020  1.364
 3EC  CAH  CAG  aromatic  1.414  0.020  1.414
 3EC  SAD  CAC  single    1.815  0.020  1.815
 3EC  CAC  CAB  single    1.522  0.020  1.522
 3EC  CAB  NAA  single    1.453  0.020  1.453
 3EC  CAL  H1   single    0.930  0.020  1.080
 3EC  CAH  H2   single    0.930  0.020  1.080
 3EC  CAG  H3   single    0.930  0.020  1.080
 3EC  CAE  H4   single    0.970  0.020  1.090
 3EC  CAE  H5   single    0.970  0.020  1.090
 3EC  CAC  H6   single    0.970  0.020  1.090
 3EC  CAC  H7   single    0.970  0.020  1.090
 3EC  CAB  H8   single    0.970  0.020  1.090
 3EC  CAB  H9   single    0.970  0.020  1.090
 3EC  NAA  H10  single    0.890  0.020  1.040
 3EC  NAA  H11  single    0.890  0.020  1.040

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
 3EC  H1   CAL  CAK  113.03  3.000
 3EC  H1   CAL  OAI  122.19  3.000
 3EC  CAK  CAL  OAI  124.78  3.000
 3EC  CAH  CAK  OAJ  109.86  3.000
 3EC  CAH  CAK  CAL  130.35  3.000
 3EC  OAJ  CAK  CAL  119.79  3.000
 3EC  CAF  OAJ  CAK  107.51  3.000
 3EC  H2   CAH  CAG  127.73  3.000
 3EC  H2   CAH  CAK  126.09  3.000
 3EC  CAG  CAH  CAK  106.18  3.000
 3EC  H3   CAG  CAF  126.15  3.000
 3EC  H3   CAG  CAH  127.77  3.000
 3EC  CAF  CAG  CAH  106.08  3.000
 3EC  CAE  CAF  CAG  131.77  3.000
 3EC  CAG  CAF  OAJ  110.37  3.000
 3EC  CAE  CAF  OAJ  117.86  3.000
 3EC  H5   CAE  H4   108.38  3.000
 3EC  H5   CAE  SAD  109.90  3.000
 3EC  H4   CAE  SAD  108.97  3.000
 3EC  H5   CAE  CAF  109.11  3.000
 3EC  H4   CAE  CAF  110.57  3.000
 3EC  SAD  CAE  CAF  109.89  3.000
 3EC  CAC  SAD  CAE   99.15  3.000
 3EC  H7   CAC  H6   108.34  3.000
 3EC  H7   CAC  CAB  110.42  3.000
 3EC  H6   CAC  CAB  109.88  3.000
 3EC  H7   CAC  SAD  109.11  3.000
 3EC  H6   CAC  SAD  109.52  3.000
 3EC  CAB  CAC  SAD  109.54  3.000
 3EC  H9   CAB  H8   106.68  3.000
 3EC  H9   CAB  NAA  108.38  3.000
 3EC  H8   CAB  NAA  113.98  3.000
 3EC  H9   CAB  CAC  108.98  3.000
 3EC  H8   CAB  CAC  109.26  3.000
 3EC  NAA  CAB  CAC  109.42  3.000
 3EC  H11  NAA  H10  105.79  3.000
 3EC  H11  NAA  CAB  109.54  3.000
 3EC  H10  NAA  CAB  109.66  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
 3EC  CONST_01  CAG  CAF  OAJ  CAK     0.00   0.0  0
 3EC  CONST_02  CAF  CAG  CAH  CAK     0.00   0.0  0
 3EC  CONST_03  CAG  CAH  CAK  OAJ     0.00   0.0  0
 3EC  CONST_04  CAH  CAG  CAF  OAJ     0.00   0.0  0
 3EC  CONST_05  CAF  OAJ  CAK  CAH     0.00   0.0  0
 3EC  CONST_06  CAF  OAJ  CAK  CAL   180.00   0.0  0
 3EC  CONST_07  CAG  CAH  CAK  CAL   180.00   0.0  0
 3EC  CONST_08  CAE  CAF  OAJ  CAK   180.00   0.0  0
 3EC  CONST_09  CAE  CAF  CAG  CAH   180.00   0.0  0
 3EC  CONST_10  H3   CAG  CAH  CAK   180.00   0.0  0
 3EC  CONST_11  H2   CAH  CAK  OAJ   180.00   0.0  0
 3EC  Var_01    OAJ  CAK  CAL  OAI     0.01  30.0  2
 3EC  Var_02    SAD  CAE  CAF  OAJ   -70.73  30.0  2
 3EC  Var_03    CAB  CAC  SAD  CAE  -179.28  30.0  3
 3EC  Var_04    NAA  CAB  CAC  SAD   179.22  30.0  3
 3EC  Var_05    H10  NAA  CAB  CAC    73.22  30.0  3

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
 3EC  plan-1  CAL  0.020
 3EC  plan-1  CAK  0.020
 3EC  plan-1  OAJ  0.020
 3EC  plan-1  CAH  0.020
 3EC  plan-1  CAG  0.020
 3EC  plan-1  CAF  0.020
 3EC  plan-1  CAE  0.020
 3EC  plan-1  H2   0.020
 3EC  plan-1  H3   0.020
 3EC  plan-2  OAI  0.020
 3EC  plan-2  CAL  0.020
 3EC  plan-2  CAK  0.020
 3EC  plan-2  H1   0.020

