# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 05:41:19 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: (2E)-2-{[(2S)-2-(acetylamino)-2-carboxyethoxy]imino}pentanedioic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](CO\N=C(/CCC(O)=O)C(O)=O)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
 L4C  L4C  '(2E)-2-{[(2S)-2-(acetylamino)-2-carboxyethoxy]imino}pentanedioic acid'  ligand  31  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L4C
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
 L4C  O17   O  OC    -1  -0.735   2.9680  -0.6779   5.9659
 L4C  C9    C  C      0   0.404   1.8077  -0.3210   5.6698
 L4C  O16   O  O      0  -0.478   0.7509  -0.7944   6.1322
 L4C  C10   C  CH2    0  -0.578   1.7006   0.8048   4.6259
 L4C  C11   C  CH2    0  -0.476   0.2858   1.3233   4.3739
 L4C  C8    C  C      0   0.188   0.2844   2.4823   3.4248
 L4C  C12   C  C      0   0.346   0.3849   3.9115   3.9712
 L4C  O19   O  O      0  -0.550   0.3604   4.8420   3.1474
 L4C  O18   O  OC    -1  -0.713   0.4982   4.0020   5.2083
 L4C  N1    N  N      0  -0.167   0.2628   2.3851   2.1548
 L4C  O13   O  O2     0  -0.427   0.2606   1.0914   1.7157
 L4C  C5    C  CH2    0  -0.120   0.1278   1.0331   0.3089
 L4C  C3    C  CH1    0  -0.200   0.6209  -0.3330  -0.1360
 L4C  N2    N  NH1    0  -0.688  -0.1562  -1.4101   0.4264
 L4C  C6    C  C      0   0.493  -1.3614  -1.7889  -0.0083
 L4C  C7    C  CH3    0  -0.777  -1.9509  -2.9922   0.6883
 L4C  O15   O  O      0  -0.475  -1.9604  -1.2166  -0.9151
 L4C  C4    C  C      0   0.435   2.1165  -0.5105   0.2448
 L4C  O14   O  O      0  -0.554   2.4098  -1.4810   0.9658
 L4C  OXT   O  OC    -1  -0.759   2.8862   0.3457  -0.2237
 L4C  H101  H  HCH2   0   0.264   2.3445   1.6315   4.9423
 L4C  H102  H  HCH2   0   0.194   2.1283   0.4359   3.6875
 L4C  H111  H  HCH2   0   0.169  -0.1554   1.6460   5.3148
 L4C  H112  H  HCH2   0   0.283  -0.3311   0.5109   3.9885
 L4C  H5C1  H  HCH2   0   0.220  -0.9160   1.1846   0.0133
 L4C  H5C2  H  HCH2   0   0.226   0.7297   1.8071  -0.1725
 L4C  H3    H  HCH1   0   0.301   0.5432  -0.3597  -1.2285
 L4C  H2    H  HNH1   0   0.389   0.3271  -1.9530   1.1265
 L4C  H7C1  H  HCH3   0   0.262  -2.9410  -2.7451   1.0706
 L4C  H7C2  H  HCH3   0   0.262  -2.0741  -3.8030  -0.0305
 L4C  H7C3  H  HCH3   0   0.260  -1.3427  -3.3562   1.5145

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
 L4C  O17  C9    deloc   1.250  0.020  1.250
 L4C  C9   O16   deloc   1.247  0.020  1.247
 L4C  C9   C10   single  1.539  0.020  1.539
 L4C  C10  C11   single  1.528  0.020  1.528
 L4C  C10  H101  single  0.970  0.020  1.090
 L4C  C10  H102  single  0.970  0.020  1.090
 L4C  C11  C8    single  1.498  0.020  1.498
 L4C  C11  H111  single  0.970  0.020  1.090
 L4C  C11  H112  single  0.970  0.020  1.090
 L4C  C8   C12   single  1.533  0.020  1.533
 L4C  C8   N1    double  1.274  0.020  1.274
 L4C  C12  O19   deloc   1.243  0.020  1.243
 L4C  C12  O18   deloc   1.246  0.020  1.246
 L4C  N1   O13   single  1.366  0.020  1.366
 L4C  O13  C5    single  1.414  0.020  1.414
 L4C  C5   C3    single  1.519  0.020  1.519
 L4C  C5   H5C1  single  0.970  0.020  1.090
 L4C  C5   H5C2  single  0.970  0.020  1.090
 L4C  C3   N2    single  1.442  0.020  1.442
 L4C  C3   C4    single  1.554  0.020  1.554
 L4C  C3   H3    single  0.970  0.020  1.090
 L4C  N2   C6    single  1.336  0.020  1.336
 L4C  N2   H2    single  0.860  0.020  1.020
 L4C  C6   C7    single  1.510  0.020  1.510
 L4C  C6   O15   double  1.228  0.020  1.228
 L4C  C7   H7C2  single  0.970  0.020  1.090
 L4C  C7   H7C3  single  0.970  0.020  1.090
 L4C  C7   H7C1  single  0.970  0.020  1.090
 L4C  C4   O14   deloc   1.244  0.020  1.244
 L4C  C4   OXT   deloc   1.243  0.020  1.243

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
 L4C  C10   C9   O16   118.05  3.000
 L4C  C10   C9   O17   115.74  3.000
 L4C  O16   C9   O17   126.21  3.000
 L4C  H102  C10  H101  105.80  3.000
 L4C  H102  C10  C11   109.55  3.000
 L4C  H101  C10  C11   109.64  3.000
 L4C  H102  C10  C9    107.91  3.000
 L4C  H101  C10  C9    108.39  3.000
 L4C  C11   C10  C9    115.13  3.000
 L4C  H112  C11  H111  107.29  3.000
 L4C  H112  C11  C8    110.61  3.000
 L4C  H111  C11  C8    108.55  3.000
 L4C  H112  C11  C10   109.22  3.000
 L4C  H111  C11  C10   109.48  3.000
 L4C  C8    C11  C10   111.59  3.000
 L4C  N1    C8   C12   115.30  3.000
 L4C  N1    C8   C11   124.94  3.000
 L4C  C12   C8   C11   119.69  3.000
 L4C  O18   C12  O19   127.27  3.000
 L4C  O18   C12  C8    115.31  3.000
 L4C  O19   C12  C8    117.41  3.000
 L4C  O13   N1   C8    113.12  3.000
 L4C  C5    O13  N1    111.04  3.000
 L4C  H5C2  C5   H5C1  107.95  3.000
 L4C  H5C2  C5   C3    109.23  3.000
 L4C  H5C1  C5   C3    110.78  3.000
 L4C  H5C2  C5   O13   110.94  3.000
 L4C  H5C1  C5   O13   110.62  3.000
 L4C  C3    C5   O13   107.34  3.000
 L4C  H3    C3   C4    108.06  3.000
 L4C  H3    C3   N2    109.41  3.000
 L4C  C4    C3   N2    109.74  3.000
 L4C  H3    C3   C5    106.91  3.000
 L4C  C4    C3   C5    110.09  3.000
 L4C  N2    C3   C5    112.49  3.000
 L4C  H2    N2   C6    120.35  3.000
 L4C  H2    N2   C3    114.47  3.000
 L4C  C6    N2   C3    124.81  3.000
 L4C  O15   C6   C7    121.43  3.000
 L4C  O15   C6   N2    123.23  3.000
 L4C  C7    C6   N2    115.34  3.000
 L4C  H7C3  C7   H7C2  108.35  3.000
 L4C  H7C3  C7   H7C1  108.50  3.000
 L4C  H7C2  C7   H7C1  107.28  3.000
 L4C  H7C1  C7   C6    109.62  3.000
 L4C  H7C3  C7   C6    113.48  3.000
 L4C  H7C2  C7   C6    109.42  3.000
 L4C  OXT   C4   O14   127.58  3.000
 L4C  OXT   C4   C3    115.15  3.000
 L4C  O14   C4   C3    117.27  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
 L4C  CONST_01  C7    C6   N2   C3    180.00   0.0  0
 L4C  CONST_02  O15   C6   N2   C3      0.00   0.0  0
 L4C  CONST_03  H2    N2   C6   C7      0.00   0.0  0
 L4C  Var_01    C11   C10  C9   O17  -174.33  30.0  3
 L4C  Var_02    C8    C11  C10  C9    175.72  30.0  3
 L4C  Var_03    C12   C8   C11  C10   -91.04  30.0  3
 L4C  Var_04    O19   C12  C8   C11  -178.98  30.0  2
 L4C  Var_05    C3    C5   O13  N1    160.20  30.0  3
 L4C  Var_06    H7C2  C7   C6   N2   -116.84  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
 L4C  chir_01  C3  C5  N2  C4  positiv

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
 L4C  plan-1  C3   0.020
 L4C  plan-1  N2   0.020
 L4C  plan-1  C6   0.020
 L4C  plan-1  C7   0.020
 L4C  plan-1  O15  0.020
 L4C  plan-1  H2   0.020
 L4C  plan-2  O17  0.020
 L4C  plan-2  C9   0.020
 L4C  plan-2  O16  0.020
 L4C  plan-2  C10  0.020
 L4C  plan-3  C8   0.020
 L4C  plan-3  C12  0.020
 L4C  plan-3  O19  0.020
 L4C  plan-3  O18  0.020
 L4C  plan-4  C3   0.020
 L4C  plan-4  C4   0.020
 L4C  plan-4  O14  0.020
 L4C  plan-4  OXT  0.020
 L4C  plan-5  C11  0.020
 L4C  plan-5  C8   0.020
 L4C  plan-5  C12  0.020
 L4C  plan-5  N1   0.020
 L4C  plan-5  O13  0.020

