# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:10:22 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  36  19  .  2022-07-24  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  -0.776  -4.5192   2.0466   0.1420
 BWS  CA   C  CH1   0  -0.211  -4.7050   0.6556  -0.1941
 BWS  C    C  C     0   0.522  -5.9573   0.0456   0.4235
 BWS  O    O  O     0  -0.440  -6.5848   0.5419   1.3254
 BWS  CB   C  CH2   0  -0.428  -3.4845  -0.1740   0.2286
 BWS  OXT  O  OH1   0  -0.593  -6.2793  -1.1149  -0.1364
 BWS  CAG  C  CH2   0  -0.582  -2.2136   0.3147  -0.4456
 BWS  CAH  C  C     0   0.571  -0.9933  -0.5022  -0.0733
 BWS  CAK  C  CH1   0  -0.202   1.4199  -0.7283  -0.4375
 BWS  CAL  C  CH3   0  -0.650   1.6096  -1.8393  -1.4738
 BWS  CAO  C  C     0   0.565   2.5418   0.2936  -0.5736
 BWS  CAR  C  CH2   0  -0.371   4.8528   0.7868  -0.0160
 BWS  CAS  C  C     0   0.522   5.9609   0.1730   0.8007
 BWS  NAJ  N  NH1   0  -0.643   0.1603  -0.0453  -0.5948
 BWS  OAI  O  O     0  -0.499  -1.0468  -1.4931   0.6408
 BWS  OAP  O  O     0  -0.489   2.4248   1.2952  -1.2643
 BWS  OAT  O  O     0  -0.434   5.8526  -0.8416   1.4408
 BWS  OAU  O  OH1   0  -0.584   7.0641   0.8948   0.7225
 BWS  H1   H  HNH2  0   0.355  -5.2957   2.5998  -0.1973
 BWS  H2   H  HNH2  0   0.344  -4.5053   2.1632   1.1481
 BWS  H4   H  HCH1  0   0.269  -4.8092   0.5768  -1.2816
 BWS  H5   H  HCH2  0   0.239  -3.3775  -0.1199   1.3162
 BWS  H6   H  HCH2  0   0.251  -3.6522  -1.2227  -0.0177
 BWS  H7   H  HOH1  0   0.481  -7.0591  -1.4912   0.2991
 BWS  H8   H  HCH2  0   0.267  -2.3309   0.2773  -1.5339
 BWS  H9   H  HCH2  0   0.275  -2.0355   1.3642  -0.2025
 BWS  H10  H  HCH1  0   0.275   1.4504  -1.1685   0.5612
 BWS  H11  H  HCH3  0   0.235   1.6000  -1.4321  -2.4851
 BWS  H12  H  HCH3  0   0.239   2.5534  -2.3628  -1.3231
 BWS  H13  H  HCH3  0   0.252   0.8039  -2.5664  -1.3865
 BWS  H14  H  HCH2  0   0.294   4.6738   1.8031   0.3481
 BWS  H15  H  HCH2  0   0.294   5.1919   0.8828  -1.0518
 BWS  H16  H  HNH1  0   0.397   0.1405   0.7476  -1.2183
 BWS  H17  H  HNH1  0   0.409   3.7001  -0.8416   0.6615
 BWS  H18  H  HOH1  0   0.491   7.7673   0.4961   1.2577
 BWS  NAQ  N  NH1   0  -0.646   3.6682  -0.0208   0.0756

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    double  1.206  0.020  1.206
 BWS  OXT  C    single  1.328  0.020  1.328
 BWS  C    CA   single  1.524  0.020  1.524
 BWS  CA   N    single  1.443  0.020  1.443
 BWS  CA   CB   single  1.535  0.020  1.535
 BWS  CAG  CB   single  1.519  0.020  1.519
 BWS  CAG  CAH  single  1.515  0.020  1.515
 BWS  NAJ  CAH  single  1.346  0.020  1.346
 BWS  NAJ  CAK  single  1.441  0.020  1.441
 BWS  OAP  CAO  double  1.222  0.020  1.222
 BWS  CAL  CAK  single  1.531  0.020  1.531
 BWS  CAH  OAI  double  1.223  0.020  1.223
 BWS  CAK  CAO  single  1.524  0.020  1.524
 BWS  CAO  NAQ  single  1.338  0.020  1.338
 BWS  NAQ  CAR  single  1.437  0.020  1.437
 BWS  CAR  CAS  single  1.507  0.020  1.507
 BWS  CAS  OAT  double  1.205  0.020  1.205
 BWS  CAS  OAU  single  1.321  0.020  1.321
 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  OXT  H7   single  0.850  0.020  0.980
 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
 BWS  OAU  H18  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
 BWS  H2   N    H1   106.30  3.000
 BWS  H2   N    CA   110.12  3.000
 BWS  H1   N    CA   110.49  3.000
 BWS  H4   CA   CB   108.07  3.000
 BWS  H4   CA   C    107.19  3.000
 BWS  CB   CA   C    109.00  3.000
 BWS  H4   CA   N    108.23  3.000
 BWS  CB   CA   N    110.76  3.000
 BWS  C    CA   N    113.41  3.000
 BWS  OXT  C    O    123.29  3.000
 BWS  OXT  C    CA   112.22  3.000
 BWS  O    C    CA   124.49  3.000
 BWS  H6   CB   H5   106.69  3.000
 BWS  H6   CB   CAG  109.74  3.000
 BWS  H5   CB   CAG  110.08  3.000
 BWS  H6   CB   CA   109.59  3.000
 BWS  H5   CB   CA   108.95  3.000
 BWS  CAG  CB   CA   111.66  3.000
 BWS  H7   OXT  C    110.17  3.000
 BWS  H9   CAG  H8   105.75  3.000
 BWS  H9   CAG  CAH  109.40  3.000
 BWS  H8   CAG  CAH  108.18  3.000
 BWS  H9   CAG  CB   110.29  3.000
 BWS  H8   CAG  CB   109.90  3.000
 BWS  CAH  CAG  CB   113.04  3.000
 BWS  OAI  CAH  NAJ  122.61  3.000
 BWS  OAI  CAH  CAG  123.05  3.000
 BWS  NAJ  CAH  CAG  114.34  3.000
 BWS  H10  CAK  NAJ  108.38  3.000
 BWS  H10  CAK  CAO  109.36  3.000
 BWS  NAJ  CAK  CAO  108.42  3.000
 BWS  H10  CAK  CAL  108.85  3.000
 BWS  CAO  CAK  CAL  109.57  3.000
 BWS  NAJ  CAK  CAL  112.22  3.000
 BWS  H13  CAL  H12  108.00  3.000
 BWS  H13  CAL  H11  108.50  3.000
 BWS  H12  CAL  H11  108.38  3.000
 BWS  H13  CAL  CAK  109.80  3.000
 BWS  H12  CAL  CAK  111.24  3.000
 BWS  H11  CAL  CAK  110.84  3.000
 BWS  OAP  CAO  NAQ  123.19  3.000
 BWS  NAQ  CAO  CAK  114.78  3.000
 BWS  OAP  CAO  CAK  121.98  3.000
 BWS  H15  CAR  H14  106.51  3.000
 BWS  H15  CAR  NAQ  111.42  3.000
 BWS  H14  CAR  NAQ  111.47  3.000
 BWS  H15  CAR  CAS  108.71  3.000
 BWS  H14  CAR  CAS  108.55  3.000
 BWS  NAQ  CAR  CAS  110.04  3.000
 BWS  OAU  CAS  OAT  124.54  3.000
 BWS  OAU  CAS  CAR  111.07  3.000
 BWS  OAT  CAS  CAR  124.39  3.000
 BWS  H16  NAJ  CAK  117.19  3.000
 BWS  H16  NAJ  CAH  119.30  3.000
 BWS  CAK  NAJ  CAH  123.09  3.000
 BWS  H18  OAU  CAS  110.39  3.000
 BWS  H17  NAQ  CAR  117.92  3.000
 BWS  H17  NAQ  CAO  119.98  3.000
 BWS  CAR  NAQ  CAO  122.09  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  CONST_07  H7   OXT  C    CA    180.00   0.0  0
 BWS  CONST_08  H18  OAU  CAS  CAR   180.00   0.0  0
 BWS  Var_01    CAH  CAG  CB   CA   -178.75  30.0  1
 BWS  Var_02    NAJ  CAH  CAG  CB   -176.36  30.0  3
 BWS  Var_03    CAS  CAR  NAQ  CAO  -179.08  30.0  3
 BWS  Var_04    OAT  CAS  CAR  NAQ    -0.54  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  OAP  0.020
 BWS  plan-2  H17  0.020
 BWS  plan-2  NAQ  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-3  H7   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
 BWS  plan-4  H18  0.020

