# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:09:14 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-(tert-butoxycarbonyl)-L-alanyl-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=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
 BAA  BAA  N-(tert-butoxycarbonyl)-L-alanyl-L-alaninamide  ligand  39  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BAA
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
 BAA  N3    N  NH2   0  -0.797  -0.0342   0.2756  -6.0315
 BAA  C1    C  C     0   0.521  -0.2458  -0.3544  -4.8735
 BAA  O1    O  O     0  -0.484  -1.0761  -1.2388  -4.7223
 BAA  CA1   C  CH1   0  -0.197   0.6750   0.0775  -3.7343
 BAA  CB1   C  CH3   0  -0.649   2.0464  -0.5814  -3.8991
 BAA  N1    N  NH1   0  -0.638   0.0413  -0.2847  -2.4903
 BAA  C2    C  C     0   0.556   0.2725   0.3426  -1.3326
 BAA  O2    O  O     0  -0.491   1.0734   1.2578  -1.2042
 BAA  CA2   C  CH1   0  -0.192  -0.6026  -0.1312  -0.1757
 BAA  CB2   C  CH3   0  -0.652  -1.9952   0.4937  -0.3062
 BAA  N2    N  NH1   0  -0.664   0.0526   0.2275   1.0552
 BAA  C3    C  C     0   0.767  -0.2747  -0.3403   2.2327
 BAA  O3    O  O     0  -0.522  -1.0677  -1.2542   2.3492
 BAA  O4    O  O2    0  -0.504   0.4049   0.2340   3.2251
 BAA  C4    C  CT    0   0.188   0.1927  -0.1065   4.6203
 BAA  C41   C  CH3   0  -0.659   1.1631   0.8148   5.3500
 BAA  C42   C  CH3   0  -0.671  -1.2356   0.2139   5.0459
 BAA  C43   C  CH3   0  -0.668   0.5575  -1.5596   4.9019
 BAA  HN31  H  HNH2  0   0.414   0.6362   1.0198  -6.1215
 BAA  HN32  H  HNH2  0   0.408  -0.5559   0.0206  -6.8546
 BAA  HA1   H  HCH1  0   0.280   0.7954   1.1628  -3.7640
 BAA  HB11  H  HCH3  0   0.237   1.9555  -1.6677  -3.9083
 BAA  HB12  H  HCH3  0   0.241   2.5234  -0.2674  -4.8273
 BAA  HB13  H  HCH3  0   0.252   2.6977  -0.2957  -3.0748
 BAA  HN1   H  HNH1  0   0.402  -0.6084  -1.0567  -2.5226
 BAA  HA2   H  HCH1  0   0.276  -0.6960  -1.2188  -0.2260
 BAA  HB21  H  HCH3  0   0.235  -1.9321   1.5822  -0.3079
 BAA  HB22  H  HCH3  0   0.236  -2.4858   0.1764  -1.2265
 BAA  HB23  H  HCH3  0   0.251  -2.6229   0.1852   0.5283
 BAA  HN2   H  HNH1  0   0.395   0.6671   1.0275   1.0387
 BAA  H411  H  HCH3  0   0.230   1.0779   0.6613   6.4258
 BAA  H412  H  HCH3  0   0.237   2.1964   0.6126   5.0641
 BAA  H413  H  HCH3  0   0.237   0.9478   1.8645   5.1441
 BAA  H421  H  HCH3  0   0.235  -1.4890   1.2494   4.8128
 BAA  H422  H  HCH3  0   0.245  -1.9686  -0.4382   4.5765
 BAA  H423  H  HCH3  0   0.234  -1.3234   0.0889   6.1258
 BAA  H431  H  HCH3  0   0.234   1.5576  -1.7896   4.5313
 BAA  H432  H  HCH3  0   0.232   0.5617  -1.7203   5.9808
 BAA  H433  H  HCH3  0   0.246  -0.1476  -2.2604   4.4619

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
 BAA  N3   C1    single  1.335  0.020  1.335
 BAA  N3   HN31  single  0.860  0.020  1.020
 BAA  N3   HN32  single  0.860  0.020  1.020
 BAA  C1   O1    double  1.222  0.020  1.222
 BAA  C1   CA1   single  1.527  0.020  1.527
 BAA  CA1  CB1   single  1.530  0.020  1.530
 BAA  CA1  N1    single  1.442  0.020  1.442
 BAA  CA1  HA1   single  0.970  0.020  1.090
 BAA  CB1  HB11  single  0.970  0.020  1.090
 BAA  CB1  HB12  single  0.970  0.020  1.090
 BAA  CB1  HB13  single  0.970  0.020  1.090
 BAA  N1   C2    single  1.337  0.020  1.337
 BAA  N1   HN1   single  0.860  0.020  1.020
 BAA  C2   O2    double  1.223  0.020  1.223
 BAA  C2   CA2   single  1.526  0.020  1.526
 BAA  CA2  CB2   single  1.532  0.020  1.532
 BAA  CA2  N2    single  1.440  0.020  1.440
 BAA  CA2  HA2   single  0.970  0.020  1.090
 BAA  CB2  HB21  single  0.970  0.020  1.090
 BAA  CB2  HB22  single  0.970  0.020  1.090
 BAA  CB2  HB23  single  0.970  0.020  1.090
 BAA  N2   C3    single  1.348  0.020  1.348
 BAA  N2   HN2   single  0.860  0.020  1.020
 BAA  C3   O3    double  1.216  0.020  1.216
 BAA  C3   O4    single  1.333  0.020  1.333
 BAA  O4   C4    single  1.452  0.020  1.452
 BAA  C4   C41   single  1.524  0.020  1.524
 BAA  C4   C42   single  1.524  0.020  1.524
 BAA  C4   C43   single  1.524  0.020  1.524
 BAA  C41  H411  single  0.970  0.020  1.090
 BAA  C41  H412  single  0.970  0.020  1.090
 BAA  C41  H413  single  0.970  0.020  1.090
 BAA  C42  H421  single  0.970  0.020  1.090
 BAA  C42  H422  single  0.970  0.020  1.090
 BAA  C42  H423  single  0.970  0.020  1.090
 BAA  C43  H431  single  0.970  0.020  1.090
 BAA  C43  H432  single  0.970  0.020  1.090
 BAA  C43  H433  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
 BAA  HN32  N3   HN31  117.35  3.000
 BAA  HN32  N3   C1    120.48  3.000
 BAA  HN31  N3   C1    122.17  3.000
 BAA  CA1   C1   O1    121.46  3.000
 BAA  CA1   C1   N3    114.71  3.000
 BAA  O1    C1   N3    123.80  3.000
 BAA  HA1   CA1  N1    108.75  3.000
 BAA  HA1   CA1  CB1   109.03  3.000
 BAA  N1    CA1  CB1   112.24  3.000
 BAA  HA1   CA1  C1    109.10  3.000
 BAA  N1    CA1  C1    107.91  3.000
 BAA  CB1   CA1  C1    109.77  3.000
 BAA  HB13  CB1  HB12  107.90  3.000
 BAA  HB13  CB1  HB11  108.53  3.000
 BAA  HB12  CB1  HB11  108.45  3.000
 BAA  HB13  CB1  CA1   109.97  3.000
 BAA  HB12  CB1  CA1   111.09  3.000
 BAA  HB11  CB1  CA1   110.81  3.000
 BAA  HN1   N1   C2    119.85  3.000
 BAA  HN1   N1   CA1   116.57  3.000
 BAA  C2    N1   CA1   123.58  3.000
 BAA  CA2   C2   O2    121.89  3.000
 BAA  CA2   C2   N1    114.31  3.000
 BAA  O2    C2   N1    123.74  3.000
 BAA  HA2   CA2  N2    109.04  3.000
 BAA  HA2   CA2  CB2   108.93  3.000
 BAA  N2    CA2  CB2   112.64  3.000
 BAA  HA2   CA2  C2    108.85  3.000
 BAA  N2    CA2  C2    108.04  3.000
 BAA  CB2   CA2  C2    109.27  3.000
 BAA  HB23  CB2  HB22  107.77  3.000
 BAA  HB23  CB2  HB21  108.51  3.000
 BAA  HB22  CB2  HB21  108.38  3.000
 BAA  HB23  CB2  CA2   110.07  3.000
 BAA  HB22  CB2  CA2   111.24  3.000
 BAA  HB21  CB2  CA2   110.78  3.000
 BAA  HN2   N2   C3    119.76  3.000
 BAA  HN2   N2   CA2   117.44  3.000
 BAA  C3    N2   CA2   122.10  3.000
 BAA  O4    C3   O3    125.81  3.000
 BAA  O4    C3   N2    110.20  3.000
 BAA  O3    C3   N2    123.99  3.000
 BAA  C4    O4   C3    122.68  3.000
 BAA  C43   C4   C42   111.90  3.000
 BAA  C43   C4   C41   109.60  3.000
 BAA  C42   C4   C41   109.62  3.000
 BAA  C43   C4   O4    111.48  3.000
 BAA  C42   C4   O4    110.85  3.000
 BAA  C41   C4   O4    103.02  3.000
 BAA  H413  C41  H412  108.41  3.000
 BAA  H413  C41  H411  107.84  3.000
 BAA  H412  C41  H411  107.85  3.000
 BAA  H413  C41  C4    111.44  3.000
 BAA  H412  C41  C4    111.44  3.000
 BAA  H411  C41  C4    109.73  3.000
 BAA  H423  C42  H422  107.71  3.000
 BAA  H423  C42  H421  107.56  3.000
 BAA  H422  C42  H421  108.68  3.000
 BAA  H423  C42  C4    109.14  3.000
 BAA  H422  C42  C4    112.64  3.000
 BAA  H421  C42  C4    110.94  3.000
 BAA  H433  C43  H432  107.93  3.000
 BAA  H433  C43  H431  108.73  3.000
 BAA  H432  C43  H431  107.54  3.000
 BAA  H433  C43  C4    112.61  3.000
 BAA  H432  C43  C4    108.91  3.000
 BAA  H431  C43  C4    110.95  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
 BAA  CONST_01  O2    C2   N1  CA1     0.00   0.0  0
 BAA  CONST_02  CA2   C2   N1  CA1   180.00   0.0  0
 BAA  CONST_03  HN31  N3   C1  O1    180.00   0.0  0
 BAA  CONST_04  HN32  N3   C1  O1      0.00   0.0  0
 BAA  CONST_05  HN1   N1   C2  O2    180.00   0.0  0
 BAA  Var_01    O3    C3   N2  CA2     5.35  30.0  2
 BAA  Var_02    C41   C4   O4  C3   -179.00  30.0  3
 BAA  Var_03    H411  C41  C4  O4    178.85  30.0  3
 BAA  Var_04    H421  C42  C4  O4    -53.34  30.0  3
 BAA  Var_05    H431  C43  C4  O4     51.42  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
 BAA  chir_01  CA1  C1  CB1  N1   positiv
 BAA  chir_02  CA2  N2  C2   CB2  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
 BAA  plan-1  N3    0.020
 BAA  plan-1  C1    0.020
 BAA  plan-1  O1    0.020
 BAA  plan-1  CA1   0.020
 BAA  plan-1  HN31  0.020
 BAA  plan-1  HN32  0.020
 BAA  plan-2  CA1   0.020
 BAA  plan-2  N1    0.020
 BAA  plan-2  C2    0.020
 BAA  plan-2  O2    0.020
 BAA  plan-2  CA2   0.020
 BAA  plan-2  HN1   0.020
 BAA  plan-3  N2    0.020
 BAA  plan-3  C3    0.020
 BAA  plan-3  O3    0.020
 BAA  plan-3  O4    0.020

