# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 03:54:44 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  37  22  .  2022-03-15  2022-11-17
;
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  OH1   0  -0.647  -5.3883  -0.9623  -0.1490
 BC8  CAB  C  C     0   0.625  -4.3738  -0.3284   0.4350
 BC8  OAH  O  O     0  -0.537  -4.5227   0.3695   1.4057
 BC8  CAC  C  CH2   0  -0.650  -3.0907  -0.6158  -0.2972
 BC8  CAD  C  CT    0   0.124  -1.8075  -0.2370   0.4399
 BC8  CAE  C  CH2   0  -0.577  -1.6405   1.2702   0.6648
 BC8  CAF  C  C     0   0.541  -1.3187   2.0546  -0.5752
 BC8  OAL  O  OH1   0  -0.656  -0.9538   3.3014  -0.2776
 BC8  OAV  O  O     0  -0.419  -1.3828   1.6414  -1.7010
 BC8  OAI  O  OH1   0  -0.668  -1.7655  -0.7968   1.7362
 BC8  CAJ  C  C     0   0.571  -0.6092  -0.7938  -0.3652
 BC8  OAK  O  O     0  -0.336  -0.7331  -1.4494  -1.3745
 BC8  N    N  NH1   0  -0.681   0.5984  -0.5009   0.1799
 BC8  CA   C  CH1   0  -0.258   1.7902  -1.1231  -0.3240
 BC8  C    C  C     0   0.495   1.8428  -2.5831   0.1120
 BC8  O    O  O     0  -0.262   1.0997  -3.0820   0.9097
 BC8  OXT  O  OH1   0  -0.620   2.8125  -3.2417  -0.5154
 BC8  CB   C  CH2   0  -0.446   3.0315  -0.3560   0.1370
 BC8  CG   C  CH2   0  -0.575   3.0233   1.0718  -0.3860
 BC8  CD   C  C     0   0.570   4.2316   1.8565   0.0529
 BC8  OE1  O  O     0  -0.461   5.1080   1.4399   0.7606
 BC8  OE2  O  OH1   0  -0.605   4.2249   3.0896  -0.4532
 BC8  H1   H  HOH1  0   0.473  -6.2106  -0.7572   0.3156
 BC8  H2   H  HCH2  0   0.346  -3.0740  -1.6811  -0.5416
 BC8  H3   H  HCH2  0   0.302  -3.1333  -0.1091  -1.2643
 BC8  H4   H  HCH2  0   0.333  -2.5452   1.6835   1.1140
 BC8  H5   H  HCH2  0   0.342  -0.8577   1.4499   1.4060
 BC8  H6   H  HOH1  0   0.479  -0.7621   3.7705  -1.1011
 BC8  H7   H  HOH1  0   0.465  -1.8042  -1.7568   1.6716
 BC8  H8   H  HNH1  0   0.393   0.6137  -0.2220   1.1488
 BC8  H9   H  HCH1  0   0.299   1.7525  -1.1044  -1.4169
 BC8  H10  H  HOH1  0   0.470   2.8237  -4.1599  -0.2133
 BC8  H11  H  HCH2  0   0.293   3.0870  -0.3636   1.2296
 BC8  H12  H  HCH2  0   0.249   3.9241  -0.8730  -0.2142
 BC8  H13  H  HCH2  0   0.271   2.9837   1.0777  -1.4809
 BC8  H14  H  HCH2  0   0.263   2.1274   1.6088  -0.0622
 BC8  H15  H  HOH1  0   0.493   5.0128   3.5587  -0.1470

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    double  1.199  0.020  1.199
 BC8  OE1  CD   double  1.201  0.020  1.201
 BC8  CD   CG   single  1.506  0.020  1.506
 BC8  CD   OE2  single  1.333  0.020  1.333
 BC8  OXT  C    single  1.330  0.020  1.330
 BC8  C    CA   single  1.525  0.020  1.525
 BC8  CG   CB   single  1.521  0.020  1.521
 BC8  CB   CA   single  1.530  0.020  1.530
 BC8  CA   N    single  1.436  0.020  1.436
 BC8  N    CAJ  single  1.357  0.020  1.357
 BC8  OAK  CAJ  double  1.210  0.020  1.210
 BC8  CAJ  CAD  single  1.547  0.020  1.547
 BC8  CAE  CAD  single  1.533  0.020  1.533
 BC8  CAE  CAF  single  1.502  0.020  1.502
 BC8  OAV  CAF  double  1.201  0.020  1.201
 BC8  CAD  OAI  single  1.413  0.020  1.413
 BC8  CAD  CAC  single  1.527  0.020  1.527
 BC8  CAF  OAL  single  1.333  0.020  1.333
 BC8  OAH  CAB  double  1.205  0.020  1.205
 BC8  CAC  CAB  single  1.505  0.020  1.505
 BC8  CAB  OAA  single  1.331  0.020  1.331
 BC8  OAA  H1   single  0.850  0.020  0.980
 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  OAL  H6   single  0.850  0.020  0.980
 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  OXT  H10  single  0.850  0.020  0.980
 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
 BC8  OE2  H15  single  0.850  0.020  0.980

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  H1   OAA  CAB  109.66  3.000
 BC8  CAC  CAB  OAH  127.44  3.000
 BC8  CAC  CAB  OAA  110.21  3.000
 BC8  OAH  CAB  OAA  122.35  3.000
 BC8  H3   CAC  H2   104.75  3.000
 BC8  H3   CAC  CAD  110.17  3.000
 BC8  H2   CAC  CAD  109.68  3.000
 BC8  H3   CAC  CAB  107.98  3.000
 BC8  H2   CAC  CAB  107.93  3.000
 BC8  CAD  CAC  CAB  115.73  3.000
 BC8  CAJ  CAD  OAI  108.17  3.000
 BC8  OAI  CAD  CAE  104.58  3.000
 BC8  CAJ  CAD  CAE  110.23  3.000
 BC8  OAI  CAD  CAC  111.68  3.000
 BC8  CAE  CAD  CAC  113.96  3.000
 BC8  CAJ  CAD  CAC  108.07  3.000
 BC8  H5   CAE  H4   104.61  3.000
 BC8  H5   CAE  CAF  108.70  3.000
 BC8  H4   CAE  CAF  108.64  3.000
 BC8  H5   CAE  CAD  109.83  3.000
 BC8  H4   CAE  CAD  110.02  3.000
 BC8  CAF  CAE  CAD  114.56  3.000
 BC8  OAV  CAF  OAL  123.08  3.000
 BC8  OAL  CAF  CAE  111.28  3.000
 BC8  OAV  CAF  CAE  125.64  3.000
 BC8  H6   OAL  CAF  108.54  3.000
 BC8  H7   OAI  CAD  109.41  3.000
 BC8  N    CAJ  OAK  122.90  3.000
 BC8  OAK  CAJ  CAD  123.35  3.000
 BC8  N    CAJ  CAD  113.74  3.000
 BC8  H8   N    CA   116.39  3.000
 BC8  H8   N    CAJ  117.33  3.000
 BC8  CA   N    CAJ  120.28  3.000
 BC8  H9   CA   CB   108.69  3.000
 BC8  H9   CA   C    107.65  3.000
 BC8  CB   CA   C    111.46  3.000
 BC8  H9   CA   N    108.34  3.000
 BC8  CB   CA   N    110.51  3.000
 BC8  C    CA   N    110.08  3.000
 BC8  OXT  C    O    124.05  3.000
 BC8  OXT  C    CA   111.38  3.000
 BC8  O    C    CA   124.57  3.000
 BC8  H10  OXT  C    109.36  3.000
 BC8  H12  CB   H11  106.08  3.000
 BC8  H12  CB   CG   109.82  3.000
 BC8  H11  CB   CG   110.50  3.000
 BC8  H12  CB   CA   109.24  3.000
 BC8  H11  CB   CA   109.79  3.000
 BC8  CG   CB   CA   111.27  3.000
 BC8  H14  CG   H13  105.29  3.000
 BC8  H14  CG   CD   108.37  3.000
 BC8  H13  CG   CD   108.51  3.000
 BC8  H14  CG   CB   111.33  3.000
 BC8  H13  CG   CB   110.42  3.000
 BC8  CD   CG   CB   112.62  3.000
 BC8  OE2  CD   OE1  123.25  3.000
 BC8  OE2  CD   CG   111.54  3.000
 BC8  OE1  CD   CG   125.20  3.000
 BC8  H15  OE2  CD   108.93  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_01  CA   N    CAJ  CAD   180.00   0.0  0
 BC8  CONST_02  CA   N    CAJ  OAK     0.00   0.0  0
 BC8  CONST_04  H1   OAA  CAB  OAH     0.00   0.0  0
 BC8  CONST_05  H6   OAL  CAF  CAE   180.00   0.0  0
 BC8  CONST_06  H10  OXT  C    CA    180.00   0.0  0
 BC8  CONST_07  H15  OE2  CD   CG    180.00   0.0  0
 BC8  Var_01    CAD  CAC  CAB  OAA  -165.92  30.0  2
 BC8  Var_02    CAJ  CAD  CAC  CAB   171.69  30.0  1
 BC8  Var_03    N    CAJ  CAD  CAC   178.94  30.0  1
 BC8  Var_04    CAF  CAE  CAD  CAC   -71.94  30.0  2
 BC8  Var_05    OAV  CAF  CAE  CAD    11.68  30.0  3
 BC8  Var_06    CD   CG   CB   CA    179.87  30.0  1
 BC8  Var_07    OE1  CD   CG   CB     -1.51  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-2  H1   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-3  H6   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-4  H10  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
 BC8  plan-5  H15  0.020

