# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 16:32:30 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: L-gamma-glutamyl-L-alanylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(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
 BWS  BWS  L-gamma-glutamyl-L-alanylglycine  ligand  34  19  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BWS
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
 BWS  N    N  NH2    0  -0.787  -4.5091   2.0154   0.1911
 BWS  CA   C  CH1    0  -0.214  -4.7189   0.6208  -0.1702
 BWS  C    C  C      0   0.385  -5.9891  -0.0349   0.4268
 BWS  O    O  O      0  -0.608  -6.5362   0.5382   1.3899
 BWS  CB   C  CH2    0  -0.412  -3.4978  -0.2131   0.2296
 BWS  OXT  O  OC    -1  -0.624  -6.3466  -1.1118  -0.0953
 BWS  CAG  C  CH2    0  -0.578  -2.2212   0.2653  -0.4410
 BWS  CAH  C  C      0   0.564  -0.9912  -0.5308  -0.0582
 BWS  CAK  C  CH1    0  -0.193   1.4383  -0.6881  -0.3732
 BWS  CAL  C  CH3    0  -0.652   1.6438  -1.8128  -1.3921
 BWS  CAO  C  C      0   0.546   2.5401   0.3549  -0.5379
 BWS  CAR  C  CH2    0  -0.412   4.8807   0.8560  -0.0112
 BWS  CAS  C  C      0   0.399   6.0171   0.2272   0.8212
 BWS  NAJ  N  NH1    0  -0.643   0.1645  -0.0326  -0.5350
 BWS  OAI  O  O      0  -0.506  -1.0365  -1.5465   0.6231
 BWS  OAT  O  O      0  -0.599   5.7481  -0.8109   1.4560
 BWS  OAU  O  OC    -1  -0.608   7.1029   0.8289   0.7744
 BWS  H1   H  HNH2   0   0.335  -5.2550   2.5716  -0.2094
 BWS  H2   H  HNH2   0   0.323  -4.6456   2.0993   1.1928
 BWS  H4   H  HCH1   0   0.208  -4.8069   0.5738  -1.2623
 BWS  H5   H  HCH2   0   0.213  -3.3830  -0.1743   1.3185
 BWS  H6   H  HCH2   0   0.226  -3.6851  -1.2566  -0.0259
 BWS  H8   H  HCH2   0   0.257  -2.3307   0.2081  -1.5300
 BWS  H9   H  HCH2   0   0.263  -2.0579   1.3221  -0.2183
 BWS  H10  H  HCH1   0   0.268   1.4880  -1.1107   0.6328
 BWS  H11  H  HCH3   0   0.232   1.6255  -1.4205  -2.4094
 BWS  H12  H  HCH3   0   0.236   2.5979  -2.3156  -1.2347
 BWS  H13  H  HCH3   0   0.248   0.8527  -2.5545  -1.2943
 BWS  H14  H  HCH2   0   0.244   4.7045   1.8765   0.3427
 BWS  H15  H  HCH2   0   0.243   5.2070   0.9419  -1.0521
 BWS  H16  H  HNH1   0   0.393   0.1433   0.7833  -1.1285
 BWS  H17  H  HNH1   0   0.390   3.7585  -0.7519   0.6728
 BWS  NAQ  N  NH1    0  -0.628   3.6790   0.0676   0.0859
 BWS  OAP  O  O      0  -0.508   2.3774   1.3500  -1.2368

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
 BWS  O    C    deloc   1.247  0.020  1.247
 BWS  OXT  C    deloc   1.249  0.020  1.249
 BWS  C    CA   single  1.549  0.020  1.549
 BWS  CA   N    single  1.456  0.020  1.456
 BWS  CA   CB   single  1.532  0.020  1.532
 BWS  CAG  CB   single  1.519  0.020  1.519
 BWS  CAG  CAH  single  1.514  0.020  1.514
 BWS  NAJ  CAH  single  1.346  0.020  1.346
 BWS  NAJ  CAK  single  1.442  0.020  1.442
 BWS  OAP  CAO  double  1.227  0.020  1.227
 BWS  CAL  CAK  single  1.531  0.020  1.531
 BWS  CAH  OAI  double  1.224  0.020  1.224
 BWS  CAK  CAO  single  1.526  0.020  1.526
 BWS  CAO  NAQ  single  1.330  0.020  1.330
 BWS  NAQ  CAR  single  1.441  0.020  1.441
 BWS  CAR  CAS  single  1.543  0.020  1.543
 BWS  CAS  OAT  deloc   1.246  0.020  1.246
 BWS  CAS  OAU  deloc   1.242  0.020  1.242
 BWS  N    H1   single  0.890  0.020  1.040
 BWS  N    H2   single  0.890  0.020  1.040
 BWS  CA   H4   single  0.970  0.020  1.090
 BWS  CB   H5   single  0.970  0.020  1.090
 BWS  CB   H6   single  0.970  0.020  1.090
 BWS  CAG  H8   single  0.970  0.020  1.090
 BWS  CAG  H9   single  0.970  0.020  1.090
 BWS  CAK  H10  single  0.970  0.020  1.090
 BWS  CAL  H11  single  0.970  0.020  1.090
 BWS  CAL  H12  single  0.970  0.020  1.090
 BWS  CAL  H13  single  0.970  0.020  1.090
 BWS  CAR  H14  single  0.970  0.020  1.090
 BWS  CAR  H15  single  0.970  0.020  1.090
 BWS  NAJ  H16  single  0.860  0.020  1.020
 BWS  NAQ  H17  single  0.860  0.020  1.020

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
 BWS  H2   N    H1   104.24  3.000
 BWS  H2   N    CA   107.75  3.000
 BWS  H1   N    CA   108.77  3.000
 BWS  H4   CA   CB   107.50  3.000
 BWS  H4   CA   C    107.45  3.000
 BWS  CB   CA   C    108.82  3.000
 BWS  H4   CA   N    107.44  3.000
 BWS  CB   CA   N    109.99  3.000
 BWS  C    CA   N    115.34  3.000
 BWS  OXT  C    O    126.40  3.000
 BWS  OXT  C    CA   116.01  3.000
 BWS  O    C    CA   117.57  3.000
 BWS  H6   CB   H5   106.54  3.000
 BWS  H6   CB   CAG  110.02  3.000
 BWS  H5   CB   CAG  109.85  3.000
 BWS  H6   CB   CA   108.83  3.000
 BWS  H5   CB   CA   108.88  3.000
 BWS  CAG  CB   CA   112.53  3.000
 BWS  H9   CAG  H8   105.55  3.000
 BWS  H9   CAG  CAH  109.61  3.000
 BWS  H8   CAG  CAH  107.75  3.000
 BWS  H9   CAG  CB   109.90  3.000
 BWS  H8   CAG  CB   109.77  3.000
 BWS  CAH  CAG  CB   113.91  3.000
 BWS  OAI  CAH  NAJ  122.43  3.000
 BWS  OAI  CAH  CAG  123.16  3.000
 BWS  NAJ  CAH  CAG  114.42  3.000
 BWS  H10  CAK  NAJ  108.63  3.000
 BWS  H10  CAK  CAO  109.33  3.000
 BWS  NAJ  CAK  CAO  108.36  3.000
 BWS  H10  CAK  CAL  108.82  3.000
 BWS  CAO  CAK  CAL  109.47  3.000
 BWS  NAJ  CAK  CAL  112.20  3.000
 BWS  H13  CAL  H12  107.99  3.000
 BWS  H13  CAL  H11  108.46  3.000
 BWS  H12  CAL  H11  108.38  3.000
 BWS  H13  CAL  CAK  110.06  3.000
 BWS  H12  CAL  CAK  111.11  3.000
 BWS  H11  CAL  CAK  110.75  3.000
 BWS  OAP  CAO  NAQ  123.78  3.000
 BWS  NAQ  CAO  CAK  114.83  3.000
 BWS  OAP  CAO  CAK  121.34  3.000
 BWS  H15  CAR  H14  106.40  3.000
 BWS  H15  CAR  NAQ  110.85  3.000
 BWS  H14  CAR  NAQ  110.75  3.000
 BWS  H15  CAR  CAS  109.00  3.000
 BWS  H14  CAR  CAS  108.92  3.000
 BWS  NAQ  CAR  CAS  110.80  3.000
 BWS  OAU  CAS  OAT  127.69  3.000
 BWS  OAU  CAS  CAR  115.22  3.000
 BWS  OAT  CAS  CAR  117.09  3.000
 BWS  H16  NAJ  CAK  116.88  3.000
 BWS  H16  NAJ  CAH  119.32  3.000
 BWS  CAK  NAJ  CAH  123.41  3.000
 BWS  H17  NAQ  CAR  114.65  3.000
 BWS  H17  NAQ  CAO  120.98  3.000
 BWS  CAR  NAQ  CAO  124.37  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
 BWS  CONST_01  CAK  NAJ  CAH  CAG   180.00   0.0  0
 BWS  CONST_02  OAI  CAH  NAJ  CAK     0.00   0.0  0
 BWS  CONST_03  CAR  NAQ  CAO  CAK   180.00   0.0  0
 BWS  CONST_04  OAP  CAO  NAQ  CAR     0.00   0.0  0
 BWS  CONST_05  H16  NAJ  CAH  CAG     0.00   0.0  0
 BWS  CONST_06  H17  NAQ  CAO  CAK     0.00   0.0  0
 BWS  Var_01    CAH  CAG  CB   CA    179.51  30.0  1
 BWS  Var_02    NAJ  CAH  CAG  CB   -173.44  30.0  3
 BWS  Var_03    CAS  CAR  NAQ  CAO  -179.16  30.0  3
 BWS  Var_04    OAT  CAS  CAR  NAQ    -1.38  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
 BWS  chir_01  CA   C    N    CB   negativ
 BWS  chir_02  CAK  NAJ  CAL  CAO  negativ

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
 BWS  plan-1  CAG  0.020
 BWS  plan-1  CAH  0.020
 BWS  plan-1  CAK  0.020
 BWS  plan-1  NAJ  0.020
 BWS  plan-1  OAI  0.020
 BWS  plan-1  H16  0.020
 BWS  plan-2  CAK  0.020
 BWS  plan-2  CAO  0.020
 BWS  plan-2  CAR  0.020
 BWS  plan-2  H17  0.020
 BWS  plan-2  NAQ  0.020
 BWS  plan-2  OAP  0.020
 BWS  plan-3  CA   0.020
 BWS  plan-3  C    0.020
 BWS  plan-3  O    0.020
 BWS  plan-3  OXT  0.020
 BWS  plan-4  CAR  0.020
 BWS  plan-4  CAS  0.020
 BWS  plan-4  OAT  0.020
 BWS  plan-4  OAU  0.020

