# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 10:48:27 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H](NC(=O)C(O)(CC(O)=O)CC(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
 BC8  BC8  'N-[3-carboxy-2-(carboxymethyl)-2-hydroxypropanoyl]-L-glutamic acid'  ligand  33  22  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BC8
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
 BC8  OAA  O  OC    -1  -0.705  -4.9264  -1.7803   0.2984
 BC8  CAB  C  C      0   0.344  -4.3743  -0.6602   0.3142
 BC8  OAH  O  O      0  -0.428  -4.7931   0.3433   0.9322
 BC8  CAC  C  CH2    0  -0.648  -3.1215  -0.4874  -0.5613
 BC8  CAD  C  CT     0   0.102  -1.8408  -0.2634   0.2465
 BC8  CAE  C  CH2    0  -0.633  -1.7754   1.1516   0.8268
 BC8  CAF  C  C      0   0.414  -1.4862   2.2788  -0.1739
 BC8  OAL  O  OC    -1  -0.714  -1.5197   3.4413   0.2804
 BC8  OAV  O  O      0  -0.516  -1.2560   1.9607  -1.3590
 BC8  OAI  O  OH1    0  -0.679  -1.8271  -1.2164   1.3123
 BC8  CAJ  C  C      0   0.576  -0.5940  -0.5947  -0.6001
 BC8  OAK  O  O      0  -0.478  -0.6399  -1.2457  -1.6334
 BC8  N    N  NH1    0  -0.612   0.5806  -0.2588  -0.0208
 BC8  CA   C  CH1    0  -0.216   1.7565  -1.0809  -0.1896
 BC8  C    C  C      0   0.346   1.6169  -2.4254   0.5718
 BC8  O    O  O      0  -0.317   0.5930  -2.6029   1.2755
 BC8  OXT  O  OC    -1  -0.876   2.5558  -3.2263   0.4386
 BC8  CB   C  CH2    0  -0.449   3.0034  -0.3155   0.2532
 BC8  CG   C  CH2    0  -0.528   3.2432   0.9400  -0.5680
 BC8  CD   C  C      0   0.461   4.5029   1.7473  -0.2116
 BC8  OE1  O  O      0  -0.662   5.2290   1.3268   0.7110
 BC8  OE2  O  OC    -1  -0.705   4.6966   2.7794  -0.8896
 BC8  H2   H  HCH2   0   0.253  -2.9980  -1.3745  -1.1832
 BC8  H3   H  HCH2   0   0.214  -3.2547   0.3595  -1.2390
 BC8  H4   H  HCH2   0   0.252  -2.7283   1.3528   1.3195
 BC8  H5   H  HCH2   0   0.234  -1.0262   1.2031   1.6261
 BC8  H7   H  HOH1   0   0.433  -0.9667  -1.6892   1.3317
 BC8  H8   H  HNH1   0   0.390   0.5267   0.2027   0.8742
 BC8  H9   H  HCH1   0   0.242   1.8645  -1.3123  -1.2526
 BC8  H11  H  HCH2   0   0.204   2.9189  -0.0617   1.3154
 BC8  H12  H  HCH2   0   0.220   3.8586  -0.9859   0.1688
 BC8  H13  H  HCH2   0   0.229   3.3012   0.6720  -1.6300
 BC8  H14  H  HCH2   0   0.253   2.3776   1.6065  -0.4958

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
 BC8  O    C    deloc   1.255  0.020  1.255
 BC8  OE1  CD   deloc   1.247  0.020  1.247
 BC8  CD   CG   single  1.538  0.020  1.538
 BC8  CD   OE2  deloc   1.250  0.020  1.250
 BC8  OXT  C    deloc   1.241  0.020  1.241
 BC8  C    CA   single  1.551  0.020  1.551
 BC8  CG   CB   single  1.519  0.020  1.519
 BC8  CB   CA   single  1.529  0.020  1.529
 BC8  CA   N    single  1.445  0.020  1.445
 BC8  N    CAJ  single  1.352  0.020  1.352
 BC8  OAK  CAJ  double  1.222  0.020  1.222
 BC8  CAJ  CAD  single  1.543  0.020  1.543
 BC8  CAE  CAD  single  1.531  0.020  1.531
 BC8  CAE  CAF  single  1.535  0.020  1.535
 BC8  OAV  CAF  deloc   1.248  0.020  1.248
 BC8  CAD  OAI  single  1.430  0.020  1.430
 BC8  CAD  CAC  single  1.531  0.020  1.531
 BC8  CAF  OAL  deloc   1.249  0.020  1.249
 BC8  OAH  CAB  deloc   1.251  0.020  1.251
 BC8  CAC  CAB  single  1.538  0.020  1.538
 BC8  CAB  OAA  deloc   1.249  0.020  1.249
 BC8  CAC  H2   single  0.970  0.020  1.090
 BC8  CAC  H3   single  0.970  0.020  1.090
 BC8  CAE  H4   single  0.970  0.020  1.090
 BC8  CAE  H5   single  0.970  0.020  1.090
 BC8  OAI  H7   single  0.850  0.020  0.980
 BC8  N    H8   single  0.890  0.020  1.040
 BC8  CA   H9   single  0.970  0.020  1.090
 BC8  CB   H11  single  0.970  0.020  1.090
 BC8  CB   H12  single  0.970  0.020  1.090
 BC8  CG   H13  single  0.970  0.020  1.090
 BC8  CG   H14  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
 BC8  CAC  CAB  OAH  117.64  3.000
 BC8  CAC  CAB  OAA  116.98  3.000
 BC8  OAH  CAB  OAA  125.29  3.000
 BC8  H3   CAC  H2   106.89  3.000
 BC8  H3   CAC  CAD  108.41  3.000
 BC8  H2   CAC  CAD  108.99  3.000
 BC8  H3   CAC  CAB  109.92  3.000
 BC8  H2   CAC  CAB  109.00  3.000
 BC8  CAD  CAC  CAB  113.42  3.000
 BC8  CAJ  CAD  OAI  104.96  3.000
 BC8  OAI  CAD  CAE  109.46  3.000
 BC8  CAJ  CAD  CAE  111.84  3.000
 BC8  OAI  CAD  CAC  107.69  3.000
 BC8  CAE  CAD  CAC  111.79  3.000
 BC8  CAJ  CAD  CAC  110.80  3.000
 BC8  H5   CAE  H4   105.00  3.000
 BC8  H5   CAE  CAF  108.18  3.000
 BC8  H4   CAE  CAF  108.87  3.000
 BC8  H5   CAE  CAD  110.42  3.000
 BC8  H4   CAE  CAD  107.72  3.000
 BC8  CAF  CAE  CAD  116.08  3.000
 BC8  OAV  CAF  OAL  125.99  3.000
 BC8  OAL  CAF  CAE  116.20  3.000
 BC8  OAV  CAF  CAE  117.81  3.000
 BC8  H7   OAI  CAD  110.13  3.000
 BC8  N    CAJ  OAK  121.82  3.000
 BC8  OAK  CAJ  CAD  123.22  3.000
 BC8  N    CAJ  CAD  114.43  3.000
 BC8  H8   N    CA   114.06  3.000
 BC8  H8   N    CAJ  116.59  3.000
 BC8  CA   N    CAJ  121.04  3.000
 BC8  H9   CA   CB   107.88  3.000
 BC8  H9   CA   C    107.62  3.000
 BC8  CB   CA   C    111.42  3.000
 BC8  H9   CA   N    108.33  3.000
 BC8  CB   CA   N    110.19  3.000
 BC8  C    CA   N    111.26  3.000
 BC8  OXT  C    O    125.88  3.000
 BC8  OXT  C    CA   116.00  3.000
 BC8  O    C    CA   118.11  3.000
 BC8  H12  CB   H11  106.15  3.000
 BC8  H12  CB   CG   110.04  3.000
 BC8  H11  CB   CG   110.17  3.000
 BC8  H12  CB   CA   108.04  3.000
 BC8  H11  CB   CA   109.50  3.000
 BC8  CG   CB   CA   112.70  3.000
 BC8  H14  CG   H13  104.74  3.000
 BC8  H14  CG   CD   108.22  3.000
 BC8  H13  CG   CD   108.02  3.000
 BC8  H14  CG   CB   110.04  3.000
 BC8  H13  CG   CB   109.26  3.000
 BC8  CD   CG   CB   115.96  3.000
 BC8  OE2  CD   OE1  126.12  3.000
 BC8  OE2  CD   CG   115.76  3.000
 BC8  OE1  CD   CG   118.12  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
 BC8  CONST_03  H8   N    CAJ  CAD     0.00   0.0  0
 BC8  Var_01    CAD  CAC  CAB  OAA  -113.61  30.0  2
 BC8  Var_02    CAJ  CAD  CAC  CAB   159.82  30.0  3
 BC8  Var_03    N    CAJ  CAD  CAC   171.82  30.0  1
 BC8  Var_04    CAF  CAE  CAD  CAC   -73.12  30.0  3
 BC8  Var_05    OAV  CAF  CAE  CAD    -3.77  30.0  3
 BC8  Var_06    CD   CG   CB   CA   -178.32  30.0  1
 BC8  Var_07    OE1  CD   CG   CB     -0.09  30.0  2

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
 BC8  chir_01  CA  C  CB  N  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
 BC8  plan-1  CAD  0.020
 BC8  plan-1  CAJ  0.020
 BC8  plan-1  OAK  0.020
 BC8  plan-1  N    0.020
 BC8  plan-1  CA   0.020
 BC8  plan-1  H8   0.020
 BC8  plan-2  OAA  0.020
 BC8  plan-2  CAB  0.020
 BC8  plan-2  OAH  0.020
 BC8  plan-2  CAC  0.020
 BC8  plan-3  CAE  0.020
 BC8  plan-3  CAF  0.020
 BC8  plan-3  OAL  0.020
 BC8  plan-3  OAV  0.020
 BC8  plan-4  CA   0.020
 BC8  plan-4  C    0.020
 BC8  plan-4  O    0.020
 BC8  plan-4  OXT  0.020
 BC8  plan-5  CG   0.020
 BC8  plan-5  CD   0.020
 BC8  plan-5  OE1  0.020
 BC8  plan-5  OE2  0.020

