# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 01:41:36 2022
#   Inital geometry file: a 79 line input string
#   Ligand name: N-(furan-2-ylcarbonyl)-L-leucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](NC(=O)c1occc1)C(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
 FLE  FLE  N-(furan-2-ylcarbonyl)-L-leucine  L-peptide  30  16  .  2012-08-28  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FLE
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
 FLE  N     N  NH1    0  -0.641  25.0853   0.5465  21.7900
 FLE  CA    C  CH1    0  -0.203  23.7146   0.4008  21.3554
 FLE  CB    C  CH2    0  -0.437  23.1741  -0.9506  21.8251
 FLE  CG    C  CH1    0  -0.225  23.9854  -2.1769  21.4011
 FLE  CD1   C  CH3    0  -0.648  23.3361  -3.4386  21.9613
 FLE  CD2   C  CH3    0  -0.657  24.1361  -2.2757  19.8876
 FLE  C     C  C      0   0.413  22.7873   1.5512  21.8432
 FLE  OXT   O  OC    -1  -0.608  21.6445   1.5402  21.3444
 FLE  O     O  O      0  -0.591  23.2447   2.3510  22.6766
 FLE  C2    C  C      0   0.461  25.9574   1.3707  21.1952
 FLE  O3    O  O      0  -0.496  25.7221   2.0107  20.1785
 FLE  C4    C  CR5    0   0.266  27.2888   1.4319  21.8325
 FLE  O8    O  O      0  -0.395  28.1529   2.3286  21.3134
 FLE  C5    C  CR15   0  -0.356  27.8863   0.7564  22.8516
 FLE  C6    C  CR15   0  -0.325  29.2035   1.2808  22.9600
 FLE  C7    C  CR15   0   0.006  29.3019   2.2310  21.9979
 FLE  H     H  HNH1   0   0.396  25.3131   0.1870  22.7037
 FLE  HA    H  HCH1   0   0.236  23.7088   0.4205  20.2631
 FLE  HB2   H  HCH2   0   0.221  23.0953  -0.9422  22.9192
 FLE  HB3   H  HCH2   0   0.227  22.1537  -1.0520  21.4476
 FLE  HG    H  HCH1   0   0.211  24.9881  -2.0991  21.8354
 FLE  HD11  H  HCH3   0   0.223  23.9209  -4.3273  21.7182
 FLE  HD12  H  HCH3   0   0.221  23.2424  -3.3891  23.0477
 FLE  HD13  H  HCH3   0   0.211  22.3336  -3.5794  21.5493
 FLE  HD21  H  HCH3   0   0.224  24.6714  -3.1849  19.6082
 FLE  HD22  H  HCH3   0   0.211  23.1595  -2.3048  19.3974
 FLE  HD23  H  HCH3   0   0.228  24.6910  -1.4333  19.4730
 FLE  H5    H  HCR5   0   0.273  27.4564  -0.0293  23.4530
 FLE  H6    H  HCR5   0   0.269  29.9714   0.9879  23.6569
 FLE  H7    H  HCR5   0   0.284  30.1012   2.8910  21.7007

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
 FLE  N    CA    single    1.458  0.019  1.458
 FLE  N    C2    single    1.339  0.020  1.339
 FLE  N    H     single    0.860  0.020  0.860
 FLE  CA   CB    single    1.530  0.020  1.530
 FLE  CA   C     single    1.525  0.021  1.525
 FLE  CA   HA    single    0.970  0.020  0.970
 FLE  CB   CG    single    1.530  0.020  1.530
 FLE  CB   HB2   single    0.970  0.020  1.090
 FLE  CB   HB3   single    0.970  0.020  1.090
 FLE  CG   CD1   single    1.526  0.020  1.526
 FLE  CG   CD2   single    1.524  0.020  1.524
 FLE  CG   HG    single    0.970  0.020  1.090
 FLE  CD1  HD11  single    0.970  0.020  1.090
 FLE  CD1  HD12  single    0.970  0.020  1.090
 FLE  CD1  HD13  single    0.970  0.020  1.090
 FLE  CD2  HD21  single    0.970  0.020  1.090
 FLE  CD2  HD22  single    0.970  0.020  1.090
 FLE  CD2  HD23  single    0.970  0.020  1.090
 FLE  C    OXT   deloc     1.247  0.020  1.247
 FLE  C    O     deloc     1.231  0.020  1.231
 FLE  C2   O3    double    1.224  0.020  1.224
 FLE  C2   C4    single    1.477  0.020  1.477
 FLE  C4   O8    aromatic  1.349  0.020  1.349
 FLE  C4   C5    aromatic  1.361  0.020  1.361
 FLE  O8   C7    aromatic  1.341  0.020  1.341
 FLE  C5   C6    aromatic  1.422  0.020  1.422
 FLE  C5   H5    single    0.930  0.020  1.080
 FLE  C6   C7    aromatic  1.356  0.020  1.356
 FLE  C6   H6    single    0.930  0.020  1.080
 FLE  C7   H7    single    0.930  0.020  1.080

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
 FLE  H     N    C2    118.35  3.000
 FLE  H     N    CA    114.00  3.000
 FLE  C2    N    CA    123.10  3.000
 FLE  HA    CA   C     109.00  3.000
 FLE  HA    CA   CB    109.00  3.000
 FLE  C     CA   CB    110.10  1.900
 FLE  HA    CA   N     110.00  3.000
 FLE  C     CA   N     111.00  2.800
 FLE  CB    CA   N     110.50  1.700
 FLE  HB3   CB   HB2   106.15  3.000
 FLE  HB3   CB   CG    108.97  3.000
 FLE  HB2   CB   CG    108.70  3.000
 FLE  HB3   CB   CA    107.81  3.000
 FLE  HB2   CB   CA    108.96  3.000
 FLE  CG    CB   CA    115.82  3.000
 FLE  HG    CG   CD2   107.92  3.000
 FLE  HG    CG   CD1   107.62  3.000
 FLE  CD2   CG   CD1   110.68  3.000
 FLE  HG    CG   CB    108.58  3.000
 FLE  CD2   CG   CB    112.30  3.000
 FLE  CD1   CG   CB    109.59  3.000
 FLE  HD13  CD1  HD12  107.59  3.000
 FLE  HD13  CD1  HD11  107.62  3.000
 FLE  HD12  CD1  HD11  107.73  3.000
 FLE  HD13  CD1  CG    111.01  3.000
 FLE  HD12  CD1  CG    111.38  3.000
 FLE  HD11  CD1  CG    111.33  3.000
 FLE  HD23  CD2  HD22  107.74  3.000
 FLE  HD23  CD2  HD21  107.25  3.000
 FLE  HD22  CD2  HD21  107.53  3.000
 FLE  HD23  CD2  CG    112.20  3.000
 FLE  HD22  CD2  CG    111.02  3.000
 FLE  HD21  CD2  CG    110.90  3.000
 FLE  O     C    OXT   127.69  3.000
 FLE  O     C    CA    120.80  1.700
 FLE  OXT   C    CA    114.47  3.000
 FLE  C4    C2   O3    120.65  3.000
 FLE  C4    C2   N     114.88  3.000
 FLE  O3    C2   N     124.43  3.000
 FLE  C5    C4   O8    109.68  3.000
 FLE  C5    C4   C2    134.28  3.000
 FLE  O8    C4   C2    116.03  3.000
 FLE  C7    O8   C4    107.70  3.000
 FLE  H5    C5   C6    126.53  3.000
 FLE  H5    C5   C4    127.16  3.000
 FLE  C6    C5   C4    106.31  3.000
 FLE  H6    C6   C7    126.71  3.000
 FLE  H6    C6   C5    127.53  3.000
 FLE  C7    C6   C5    105.76  3.000
 FLE  H7    C7   C6    132.71  3.000
 FLE  H7    C7   O8    116.74  3.000
 FLE  C6    C7   O8    110.55  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
 FLE  CONST_01  C6    C7   O8  C4     0.00   0.0  0
 FLE  CONST_02  C7    C6   C5  C4     0.00   0.0  0
 FLE  CONST_03  C6    C5   C4  O8     0.00   0.0  0
 FLE  CONST_04  C5    C6   C7  O8     0.00   0.0  0
 FLE  CONST_05  C7    O8   C4  C5     0.00   0.0  0
 FLE  CONST_06  C7    O8   C4  C2   180.00   0.0  0
 FLE  CONST_07  C6    C5   C4  C2   180.00   0.0  0
 FLE  CONST_08  H7    C7   O8  C4   180.00   0.0  0
 FLE  CONST_09  H6    C6   C5  C4   180.00   0.0  0
 FLE  CONST_10  H5    C5   C4  O8   180.00   0.0  0
 FLE  CONST_11  C4    C2   N   CA   180.00   0.0  0
 FLE  CONST_12  H     N    C2  C4     0.00   0.0  0
 FLE  CONST_13  O3    C2   N   CA     0.00   0.0  0
 FLE  Var_01    O8    C4   C2  N   -175.22  30.0  2
 FLE  Var_02    CD1   CG   CB  CA   179.09  30.0  3
 FLE  Var_03    HD11  CD1  CG  CB  -177.10  30.0  3
 FLE  Var_04    HD21  CD2  CG  CB  -176.96  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
 FLE  chir_01  CA  N  CB  C  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
 FLE  plan-1  C2   0.020
 FLE  plan-1  C4   0.020
 FLE  plan-1  O8   0.020
 FLE  plan-1  C5   0.020
 FLE  plan-1  C6   0.020
 FLE  plan-1  C7   0.020
 FLE  plan-1  H5   0.020
 FLE  plan-1  H6   0.020
 FLE  plan-1  H7   0.020
 FLE  plan-2  N    0.020
 FLE  plan-2  CA   0.020
 FLE  plan-2  C2   0.020
 FLE  plan-2  O3   0.020
 FLE  plan-2  C4   0.020
 FLE  plan-2  H    0.020
 FLE  plan-3  CA   0.020
 FLE  plan-3  C    0.020
 FLE  plan-3  OXT  0.020
 FLE  plan-3  O    0.020

