# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 09:40:54 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 2-(carboxymethyl)-D-aspartic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(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
 A33  A33  '2-(carboxymethyl)-D-aspartic acid'  ligand  22  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A33
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
 A33  C1   C  C     0   0.580   2.5396   0.5351  -0.1309
 A33  C2   C  CH2   0  -0.579   1.2002   1.0512  -0.5715
 A33  C3   C  CT    0  -0.086   0.0057   0.3085   0.0572
 A33  C4   C  CH2   0  -0.596  -1.2545   0.9157  -0.5811
 A33  C5   C  C     0   0.614  -2.5170   0.2693  -0.0807
 A33  O92  O  O     0  -0.212   0.2485  -1.4960  -1.5018
 A33  C9   C  C     0   0.540   0.0968  -1.1641  -0.3513
 A33  O91  O  OH1   0  -0.671   0.0079  -2.0174   0.6491
 A33  O12  O  O     0  -0.378   2.7135  -0.4968   0.4707
 A33  O11  O  OH1   0  -0.668   3.5244   1.3407  -0.4989
 A33  NZ   N  NH2   0  -0.753  -0.1181   0.4553   1.4913
 A33  O51  O  OH1   0  -0.622  -3.4219   1.1528   0.3143
 A33  O52  O  O     0  -0.525  -2.7040  -0.9219  -0.0720
 A33  H21  H  HCH2  0   0.326   1.1238   2.1153  -0.3319
 A33  H22  H  HCH2  0   0.278   1.1475   0.9886  -1.6652
 A33  H41  H  HCH2  0   0.343  -1.2643   1.9893  -0.3858
 A33  H42  H  HCH2  0   0.328  -1.2233   0.7955  -1.6669
 A33  HZ1  H  HNH2  0   0.346   0.6891   0.0812   1.9734
 A33  HZ2  H  HNH2  0   0.336  -0.1645   1.4391   1.7287
 A33  H91  H  HOH1  0   0.451   0.0765  -2.9216   0.3075
 A33  H11  H  HOH1  0   0.463   4.3781   0.9761  -0.2197
 A33  H51  H  HOH1  0   0.486  -4.2324   0.6976   0.5896

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
 A33  O92  C9   double  1.207  0.020  1.207
 A33  C9   O91  single  1.318  0.020  1.318
 A33  C9   C3   single  1.531  0.020  1.531
 A33  O12  C1   double  1.207  0.020  1.207
 A33  O52  C5   double  1.206  0.020  1.206
 A33  C4   C3   single  1.538  0.020  1.538
 A33  C4   C5   single  1.504  0.020  1.504
 A33  C3   NZ   single  1.447  0.020  1.447
 A33  C3   C2   single  1.541  0.020  1.541
 A33  C1   C2   single  1.502  0.020  1.502
 A33  C1   O11  single  1.325  0.020  1.325
 A33  C5   O51  single  1.325  0.020  1.325
 A33  C2   H21  single  0.970  0.020  1.090
 A33  C2   H22  single  0.970  0.020  1.090
 A33  C4   H41  single  0.970  0.020  1.090
 A33  C4   H42  single  0.970  0.020  1.090
 A33  NZ   HZ1  single  0.890  0.020  1.040
 A33  NZ   HZ2  single  0.890  0.020  1.040
 A33  O91  H91  single  0.850  0.020  0.980
 A33  O11  H11  single  0.850  0.020  0.980
 A33  O51  H51  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
 A33  O11  C1   O12  123.47  3.000
 A33  O11  C1   C2   111.88  3.000
 A33  O12  C1   C2   124.65  3.000
 A33  H22  C2   H21  105.71  3.000
 A33  H22  C2   C3   110.01  3.000
 A33  H21  C2   C3   109.00  3.000
 A33  H22  C2   C1   108.41  3.000
 A33  H21  C2   C1   109.42  3.000
 A33  C3   C2   C1   113.97  3.000
 A33  NZ   C3   C9   111.54  3.000
 A33  NZ   C3   C4   107.54  3.000
 A33  C9   C3   C4   108.53  3.000
 A33  NZ   C3   C2   114.96  3.000
 A33  C4   C3   C2   106.00  3.000
 A33  C9   C3   C2   107.98  3.000
 A33  H42  C4   H41  106.64  3.000
 A33  H42  C4   C5   107.89  3.000
 A33  H41  C4   C5   110.84  3.000
 A33  H42  C4   C3   110.22  3.000
 A33  H41  C4   C3   108.76  3.000
 A33  C5   C4   C3   112.34  3.000
 A33  O52  C5   O51  123.42  3.000
 A33  O51  C5   C4   112.70  3.000
 A33  O52  C5   C4   123.86  3.000
 A33  O91  C9   O92  123.65  3.000
 A33  O91  C9   C3   114.59  3.000
 A33  O92  C9   C3   121.76  3.000
 A33  H91  O91  C9   109.37  3.000
 A33  H11  O11  C1   110.24  3.000
 A33  HZ2  NZ   HZ1  106.49  3.000
 A33  HZ2  NZ   C3   109.55  3.000
 A33  HZ1  NZ   C3   111.49  3.000
 A33  H51  O51  C5   110.03  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
 A33  CONST_01  H11  O11  C1  C2  180.00   0.0  0
 A33  CONST_02  H91  O91  C9  C3  180.00   0.0  0
 A33  CONST_03  H51  O51  C5  C4  180.00   0.0  0
 A33  Var_01    C9   C3   C2  C1  -60.29  30.0  2
 A33  Var_02    O92  C9   C3  C2  -50.32  30.0  2
 A33  Var_03    C5   C4   C3  C2  178.96  30.0  1
 A33  Var_04    O52  C5   C4  C3  -51.53  30.0  3
 A33  Var_05    O12  C1   C2  C3   12.19  30.0  1
 A33  Var_06    HZ1  NZ   C3  C2  -61.66  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
 A33  plan-1  C1   0.020
 A33  plan-1  C2   0.020
 A33  plan-1  O12  0.020
 A33  plan-1  O11  0.020
 A33  plan-1  H11  0.020
 A33  plan-2  C4   0.020
 A33  plan-2  C5   0.020
 A33  plan-2  O51  0.020
 A33  plan-2  O52  0.020
 A33  plan-2  H51  0.020
 A33  plan-3  C3   0.020
 A33  plan-3  O92  0.020
 A33  plan-3  C9   0.020
 A33  plan-3  O91  0.020
 A33  plan-3  H91  0.020

