# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 16 13:21:55 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-[(benzyloxy)carbonyl]-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)[C@H](CS)NC(=O)OCc1ccccc1
#
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
 MP2  MP2  N-[(benzyloxy)carbonyl]-L-cysteinylglycine  ligand  37  21  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_MP2
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
 MP2  O20   O  O     0  -0.506  -0.6411   1.2342  -1.5917
 MP2  C19   C  C     0   0.777  -0.8486   0.5756  -0.5941
 MP2  N18   N  NH1   0  -0.640   0.0735   0.2570   0.3355
 MP2  C15   C  CH1   0  -0.274   1.4292   0.7287   0.2839
 MP2  C17   C  CH2   0  -0.524   1.6889   1.8661   1.2755
 MP2  S21   S  S2    0  -0.231   0.6263   3.2870   0.8599
 MP2  C13   C  C     0   0.601   2.3708  -0.4235   0.6322
 MP2  O14   O  O     0  -0.512   2.0842  -1.2380   1.4949
 MP2  N     N  NH1   0  -0.640   3.5251  -0.4301  -0.0405
 MP2  CA    C  CH2   0  -0.373   4.5539  -1.3993   0.2210
 MP2  C     C  C     0   0.524   5.7457  -1.1398  -0.6645
 MP2  O1    O  OH1   0  -0.583   6.7218  -1.9915  -0.4079
 MP2  O2    O  O     0  -0.432   5.7979  -0.2722  -1.4982
 MP2  O22   O  O2    0  -0.476  -2.0359   0.0558  -0.2725
 MP2  C23   C  CH2   0  -0.240  -3.1260   0.3262  -1.1631
 MP2  C24   C  CR6   0   0.074  -4.3451  -0.3046  -0.5623
 MP2  C29   C  CR16  0  -0.295  -4.8016  -1.5388  -1.0127
 MP2  C28   C  CR16  0  -0.242  -5.9209  -2.1296  -0.4398
 MP2  C27   C  CR16  0  -0.261  -6.5905  -1.4903   0.5945
 MP2  C26   C  CR16  0  -0.242  -6.1396  -0.2575   1.0517
 MP2  C25   C  CR16  0  -0.284  -5.0233   0.3307   0.4754
 MP2  H18   H  HNH1  0   0.361  -0.2096  -0.2666   1.1504
 MP2  H15   H  HCH1  0   0.312   1.6325   1.0820  -0.7284
 MP2  H171  H  HCH2  0   0.275   1.4725   1.5304   2.2903
 MP2  H172  H  HCH2  0   0.293   2.7353   2.1660   1.2245
 MP2  H21   H  HSH1  0   0.234   1.0459   4.0845   1.8481
 MP2  HN    H  HNH1  0   0.418   3.6831   0.2423  -0.7760
 MP2  HA1   H  HCH2  0   0.301   4.1990  -2.4181   0.0369
 MP2  HA2   H  HCH2  0   0.301   4.8755  -1.3640   1.2657
 MP2  HO1   H  HOH1  0   0.492   7.4808  -1.8195  -0.9860
 MP2  H231  H  HCH2  0   0.251  -3.2607   1.4045  -1.2708
 MP2  H232  H  HCH2  0   0.252  -2.9186  -0.0908  -2.1504
 MP2  H29   H  HCR6  0   0.256  -4.2811  -2.0431  -1.8183
 MP2  H28   H  HCR6  0   0.259  -6.2677  -3.0890  -0.8012
 MP2  H27   H  HCR6  0   0.259  -7.4628  -1.9492   1.0417
 MP2  H26   H  HCR6  0   0.259  -6.6615   0.2479   1.8539
 MP2  H25   H  HCR6  0   0.256  -4.6809   1.2956   0.8307

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
 MP2  O20  C19   double    1.213  0.020  1.213
 MP2  C19  N18   single    1.348  0.020  1.348
 MP2  C19  O22   single    1.335  0.020  1.335
 MP2  N18  C15   single    1.436  0.020  1.436
 MP2  N18  H18   single    0.860  0.020  1.020
 MP2  C15  C17   single    1.531  0.020  1.531
 MP2  C15  C13   single    1.528  0.020  1.528
 MP2  C15  H15   single    0.970  0.020  1.090
 MP2  C17  S21   single    1.822  0.020  1.822
 MP2  C17  H171  single    0.970  0.020  1.090
 MP2  C17  H172  single    0.970  0.020  1.090
 MP2  S21  H21   single    1.200  0.020  1.300
 MP2  C13  O14   double    1.221  0.020  1.221
 MP2  C13  N     single    1.336  0.020  1.336
 MP2  N    CA    single    1.437  0.020  1.437
 MP2  N    HN    single    0.860  0.020  1.020
 MP2  CA   C     single    1.507  0.020  1.507
 MP2  CA   HA1   single    0.970  0.020  1.090
 MP2  CA   HA2   single    0.970  0.020  1.090
 MP2  C    O1    single    1.321  0.020  1.321
 MP2  C    O2    double    1.204  0.020  1.204
 MP2  O1   HO1   single    0.850  0.020  0.980
 MP2  O22  C23   single    1.433  0.020  1.433
 MP2  C23  C24   single    1.498  0.020  1.498
 MP2  C23  H231  single    0.970  0.020  1.090
 MP2  C23  H232  single    0.970  0.020  1.090
 MP2  C24  C29   aromatic  1.391  0.020  1.391
 MP2  C24  C25   aromatic  1.393  0.020  1.393
 MP2  C29  C28   aromatic  1.389  0.020  1.389
 MP2  C29  H29   single    0.930  0.020  1.080
 MP2  C28  C27   aromatic  1.388  0.020  1.388
 MP2  C28  H28   single    0.930  0.020  1.080
 MP2  C27  C26   aromatic  1.390  0.020  1.390
 MP2  C27  H27   single    0.930  0.020  1.080
 MP2  C26  C25   aromatic  1.387  0.020  1.387
 MP2  C26  H26   single    0.930  0.020  1.080
 MP2  C25  H25   single    0.930  0.020  1.080

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
 MP2  O22   C19  N18   110.50  3.000
 MP2  O22   C19  O20   124.15  3.000
 MP2  N18   C19  O20   125.35  3.000
 MP2  H18   N18  C15   117.66  3.000
 MP2  H18   N18  C19   119.19  3.000
 MP2  C15   N18  C19   122.91  3.000
 MP2  H15   C15  C13   109.92  3.000
 MP2  H15   C15  C17   109.19  3.000
 MP2  C13   C15  C17   107.94  3.000
 MP2  H15   C15  N18   108.39  3.000
 MP2  C13   C15  N18   109.01  3.000
 MP2  C17   C15  N18   112.38  3.000
 MP2  H172  C17  H171  108.58  3.000
 MP2  H172  C17  S21   109.55  3.000
 MP2  H171  C17  S21   109.66  3.000
 MP2  H172  C17  C15   109.69  3.000
 MP2  H171  C17  C15   109.90  3.000
 MP2  S21   C17  C15   109.43  3.000
 MP2  H21   S21  C17    96.52  3.000
 MP2  N     C13  O14   123.75  3.000
 MP2  N     C13  C15   114.91  3.000
 MP2  O14   C13  C15   121.30  3.000
 MP2  HN    N    CA    118.03  3.000
 MP2  HN    N    C13   119.94  3.000
 MP2  CA    N    C13   122.01  3.000
 MP2  HA2   CA   HA1   106.63  3.000
 MP2  HA2   CA   C     108.85  3.000
 MP2  HA1   CA   C     108.53  3.000
 MP2  HA2   CA   N     111.26  3.000
 MP2  HA1   CA   N     111.41  3.000
 MP2  C     CA   N     110.06  3.000
 MP2  O2    C    O1    124.54  3.000
 MP2  O2    C    CA    124.40  3.000
 MP2  O1    C    CA    111.06  3.000
 MP2  HO1   O1   C     110.39  3.000
 MP2  C23   O22  C19   116.94  3.000
 MP2  H232  C23  H231  108.15  3.000
 MP2  H232  C23  C24   110.88  3.000
 MP2  H231  C23  C24   110.79  3.000
 MP2  H232  C23  O22   110.20  3.000
 MP2  H231  C23  O22   109.96  3.000
 MP2  C24   C23  O22   106.87  3.000
 MP2  C25   C24  C29   119.09  3.000
 MP2  C25   C24  C23   120.19  3.000
 MP2  C29   C24  C23   120.71  3.000
 MP2  H29   C29  C28   119.71  3.000
 MP2  H29   C29  C24   119.74  3.000
 MP2  C28   C29  C24   120.55  3.000
 MP2  H28   C28  C27   120.17  3.000
 MP2  H28   C28  C29   119.83  3.000
 MP2  C27   C28  C29   120.00  3.000
 MP2  H27   C27  C26   120.10  3.000
 MP2  H27   C27  C28   120.09  3.000
 MP2  C26   C27  C28   119.81  3.000
 MP2  H26   C26  C25   119.87  3.000
 MP2  H26   C26  C27   120.11  3.000
 MP2  C25   C26  C27   120.03  3.000
 MP2  H25   C25  C26   119.71  3.000
 MP2  H25   C25  C24   119.76  3.000
 MP2  C26   C25  C24   120.53  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
 MP2  CONST_01  C27  C28  C29  C24     0.00   0.0  0
 MP2  CONST_02  C27  C26  C25  C24     0.00   0.0  0
 MP2  CONST_03  C26  C25  C24  C29     0.00   0.0  0
 MP2  CONST_04  C26  C27  C28  C29     0.00   0.0  0
 MP2  CONST_05  C25  C24  C29  C28     0.00   0.0  0
 MP2  CONST_06  C25  C26  C27  C28     0.00   0.0  0
 MP2  CONST_07  C28  C29  C24  C23   180.00   0.0  0
 MP2  CONST_08  C26  C25  C24  C23   180.00   0.0  0
 MP2  CONST_09  H28  C28  C29  C24   180.00   0.0  0
 MP2  CONST_10  H26  C26  C25  C24   180.00   0.0  0
 MP2  CONST_11  H25  C25  C24  C29   180.00   0.0  0
 MP2  CONST_12  H27  C27  C28  C29   180.00   0.0  0
 MP2  CONST_13  H29  C29  C28  C27   180.00   0.0  0
 MP2  CONST_14  CA   N    C13  C15   180.00   0.0  0
 MP2  CONST_15  CA   N    C13  O14     0.00   0.0  0
 MP2  CONST_16  HN   N    C13  C15     0.00   0.0  0
 MP2  CONST_17  HO1  O1   C    CA    180.00   0.0  0
 MP2  Var_01    C29  C24  C23  O22   -99.46  30.0  2
 MP2  Var_02    C24  C23  O22  C19  -177.57  30.0  3
 MP2  Var_03    C15  N18  C19  O20     3.24  30.0  2
 MP2  Var_04    C    CA   N    C13  -178.70  30.0  3
 MP2  Var_05    O1   C    CA   N     177.83  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
 MP2  chir_01  C15  N18  C17  C13  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
 MP2  plan-1  C23  0.020
 MP2  plan-1  C24  0.020
 MP2  plan-1  C29  0.020
 MP2  plan-1  C28  0.020
 MP2  plan-1  C27  0.020
 MP2  plan-1  C26  0.020
 MP2  plan-1  C25  0.020
 MP2  plan-1  H29  0.020
 MP2  plan-1  H28  0.020
 MP2  plan-1  H27  0.020
 MP2  plan-1  H26  0.020
 MP2  plan-1  H25  0.020
 MP2  plan-2  C15  0.020
 MP2  plan-2  C13  0.020
 MP2  plan-2  O14  0.020
 MP2  plan-2  N    0.020
 MP2  plan-2  CA   0.020
 MP2  plan-2  HN   0.020
 MP2  plan-3  CA   0.020
 MP2  plan-3  C    0.020
 MP2  plan-3  O1   0.020
 MP2  plan-3  O2   0.020
 MP2  plan-3  HO1  0.020
 MP2  plan-4  O20  0.020
 MP2  plan-4  C19  0.020
 MP2  plan-4  N18  0.020
 MP2  plan-4  O22  0.020

