# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 18:32:26 2020
#   Inital geometry file: a 130 line input string
#   Ligand name: methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](Cc1[nH]cnc1)NC(=O)CN(CCc2ccccc2)CC(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
 MGW  MGW  'methyl N-(carboxymethyl)-N-(2-phenylethyl)glycyl-L-histidinate'  ligand  51  28  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MGW
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
 MGW  C10   C  CR15   0   0.087  -4.0334   3.3746   0.5205
 MGW  N12   N  NH1    0  -0.636  -2.0919  -0.4334  -0.5160
 MGW  C13   C  C      0   0.533  -0.9668  -0.9504   0.0073
 MGW  C15   C  CH2    0  -0.394   0.3198  -0.3999  -0.5857
 MGW  C17   C  CH2    0  -0.233   2.6789  -0.2582  -0.1466
 MGW  C20   C  CR16   0  -0.310   5.6451  -1.7862   0.0739
 MGW  C21   C  CR16   0  -0.241   6.8734  -1.9641  -0.5494
 MGW  C22   C  CR16   0  -0.274   7.6000  -0.8639  -0.9864
 MGW  C24   C  CR16   0  -0.310   5.8607   0.5848  -0.1690
 MGW  C26   C  C      0   0.405   1.0740   2.2741   0.9080
 MGW  C03   C  C      0   0.590  -3.6238  -2.3190  -0.4380
 MGW  O02   O  O2     0  -0.451  -4.5281  -2.8621   0.3582
 MGW  C01   C  CH3    0  -0.425  -4.9183  -4.2109   0.0906
 MGW  C05   C  CH1    0  -0.161  -3.3876  -0.8597  -0.0766
 MGW  C06   C  CH2    0  -0.563  -4.4818   0.0023  -0.7346
 MGW  C07   C  CR5    0   0.299  -4.2633   1.4565  -0.5207
 MGW  C08   C  CR15   0  -0.259  -3.9279   2.4556  -1.3931
 MGW  N09   N  N      0  -0.441  -3.7899   3.6454  -0.7351
 MGW  N11   N  NR15   0  -0.608  -4.3236   2.0701   0.6995
 MGW  O14   O  O      0  -0.489  -0.9941  -1.8119   0.8727
 MGW  N16   N  NT     0  -0.418   1.3416  -0.2530   0.4164
 MGW  C25   C  CH2    0  -0.471   1.0536   0.7993   1.3709
 MGW  O27   O  OC    -1  -0.628   0.8036   3.1006   1.8036
 MGW  O28   O  O      0  -0.596   1.3530   2.5290  -0.2790
 MGW  C18   C  CH2    0  -0.542   3.7765  -0.3187   0.9151
 MGW  C19   C  CR6    0   0.135   5.1225  -0.5102   0.2749
 MGW  C23   C  CR16   0  -0.240   7.0891   0.4132  -0.7937
 MGW  H10   H  HCR5   0   0.278  -4.0181   4.0775   1.3389
 MGW  HN12  H  HNH1   0   0.401  -2.0289   0.2914  -1.2136
 MGW  H115  H  HCH2   0   0.267   0.6500  -1.1349  -1.3283
 MGW  H215  H  HCH2   0   0.227   0.1166   0.5247  -1.1417
 MGW  H117  H  HCH2   0   0.221   2.7657  -1.1538  -0.7708
 MGW  H217  H  HCH2   0   0.201   2.8692   0.5998  -0.8034
 MGW  H22   H  HCR6   0   0.252   8.5581  -1.0015  -1.4709
 MGW  H24   H  HCR6   0   0.244   5.4714   1.5851  -0.0170
 MGW  H101  H  HCH3   0   0.242  -5.3484  -4.3090  -0.9056
 MGW  H201  H  HCH3   0   0.243  -4.0740  -4.8922   0.1891
 MGW  H301  H  HCH3   0   0.254  -5.6701  -4.4571   0.8342
 MGW  H05   H  HCH1   0   0.286  -3.4665  -0.7580   1.0103
 MGW  H106  H  HCH2   0   0.283  -4.4993  -0.1853  -1.8104
 MGW  H206  H  HCH2   0   0.291  -5.4509  -0.3088  -0.3398
 MGW  H08   H  HCR5   0   0.257  -3.7857   2.3686  -2.4605
 MGW  HN11  H  HNR5   0   0.419  -4.5531   1.6354   1.5795
 MGW  H125  H  HCH2   0   0.242   1.7411   0.7075   2.2172
 MGW  H225  H  HCH2   0   0.240   0.0685   0.6024   1.8075
 MGW  H118  H  HCH2   0   0.245   3.7868   0.6007   1.5048
 MGW  H218  H  HCH2   0   0.238   3.5684  -1.1405   1.6051
 MGW  H23   H  HCR6   0   0.252   7.6491   1.2784  -1.1254
 MGW  H20   H  HCR6   0   0.245   5.0876  -2.6517   0.4138
 MGW  O04   O  O      0  -0.438  -3.0955  -2.8864  -1.3573
 MGW  H21   H  HCR6   0   0.252   7.2645  -2.9634  -0.6918

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
 MGW  C10  N09   aromatic  1.307  0.020  1.307
 MGW  C10  H10   single    0.930  0.020  1.080
 MGW  N12  HN12  single    0.860  0.020  1.020
 MGW  C13  N12   single    1.344  0.020  1.344
 MGW  C13  C15   single    1.520  0.020  1.520
 MGW  C15  H115  single    0.970  0.020  1.090
 MGW  C15  H215  single    0.970  0.020  1.090
 MGW  C17  H117  single    0.970  0.020  1.090
 MGW  C17  H217  single    0.970  0.020  1.090
 MGW  C20  C21   aromatic  1.389  0.020  1.389
 MGW  C20  H20   single    0.930  0.020  1.080
 MGW  C21  H21   single    0.930  0.020  1.080
 MGW  C22  C21   aromatic  1.389  0.020  1.389
 MGW  C22  H22   single    0.930  0.020  1.080
 MGW  C24  C23   aromatic  1.389  0.020  1.389
 MGW  C24  C19   aromatic  1.393  0.020  1.393
 MGW  C24  H24   single    0.930  0.020  1.080
 MGW  C26  C25   single    1.546  0.020  1.546
 MGW  O04  C03   double    1.203  0.020  1.203
 MGW  C03  O02   single    1.322  0.020  1.322
 MGW  C03  C05   single    1.522  0.020  1.522
 MGW  C01  O02   single    1.429  0.020  1.429
 MGW  C01  H101  single    0.970  0.020  1.090
 MGW  C01  H201  single    0.970  0.020  1.090
 MGW  C01  H301  single    0.970  0.020  1.090
 MGW  C05  N12   single    1.433  0.020  1.433
 MGW  C05  H05   single    0.970  0.020  1.090
 MGW  C06  C07   single    1.486  0.020  1.486
 MGW  C06  C05   single    1.541  0.020  1.541
 MGW  C06  H106  single    0.970  0.020  1.090
 MGW  C06  H206  single    0.970  0.020  1.090
 MGW  C07  C08   aromatic  1.368  0.020  1.368
 MGW  C08  N09   aromatic  1.367  0.020  1.367
 MGW  C08  H08   single    0.930  0.020  1.080
 MGW  N11  C07   aromatic  1.367  0.020  1.367
 MGW  N11  C10   aromatic  1.348  0.020  1.348
 MGW  N11  HN11  single    0.860  0.020  1.020
 MGW  O14  C13   double    1.221  0.020  1.221
 MGW  N16  C15   single    1.439  0.020  1.439
 MGW  N16  C17   single    1.451  0.020  1.451
 MGW  C25  N16   single    1.450  0.020  1.450
 MGW  C25  H125  single    0.970  0.020  1.090
 MGW  C25  H225  single    0.970  0.020  1.090
 MGW  O27  C26   deloc     1.248  0.020  1.248
 MGW  O28  C26   deloc     1.246  0.020  1.246
 MGW  C18  C19   single    1.503  0.020  1.503
 MGW  C18  C17   single    1.528  0.020  1.528
 MGW  C18  H118  single    0.970  0.020  1.090
 MGW  C18  H218  single    0.970  0.020  1.090
 MGW  C19  C20   aromatic  1.393  0.020  1.393
 MGW  C23  C22   aromatic  1.389  0.020  1.389
 MGW  C23  H23   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
 MGW  H10   C10  N11   122.19  3.000
 MGW  N11   C10  N09   111.59  3.000
 MGW  H10   C10  N09   126.22  3.000
 MGW  HN12  N12  C05   118.86  3.000
 MGW  C05   N12  C13   121.53  3.000
 MGW  HN12  N12  C13   119.58  3.000
 MGW  O14   C13  C15   123.43  3.000
 MGW  O14   C13  N12   121.89  3.000
 MGW  C15   C13  N12   114.67  3.000
 MGW  H215  C15  H115  106.11  3.000
 MGW  H215  C15  N16   113.46  3.000
 MGW  H115  C15  N16   109.05  3.000
 MGW  N16   C15  C13   111.50  3.000
 MGW  H215  C15  C13   110.24  3.000
 MGW  H115  C15  C13   106.06  3.000
 MGW  H217  C17  H117  106.53  3.000
 MGW  H217  C17  C18   108.80  3.000
 MGW  H117  C17  C18   107.86  3.000
 MGW  C18   C17  N16   113.11  3.000
 MGW  H217  C17  N16   112.91  3.000
 MGW  H117  C17  N16   107.29  3.000
 MGW  H20   C20  C19   119.53  3.000
 MGW  C19   C20  C21   120.91  3.000
 MGW  H20   C20  C21   119.56  3.000
 MGW  H21   C21  C22   120.05  3.000
 MGW  C22   C21  C20   120.16  3.000
 MGW  H21   C21  C20   119.79  3.000
 MGW  H22   C22  C23   120.31  3.000
 MGW  C23   C22  C21   119.48  3.000
 MGW  H22   C22  C21   120.21  3.000
 MGW  H24   C24  C23   119.65  3.000
 MGW  H24   C24  C19   119.36  3.000
 MGW  C23   C24  C19   120.99  3.000
 MGW  O28   C26  O27   126.63  3.000
 MGW  O28   C26  C25   118.92  3.000
 MGW  O27   C26  C25   114.45  3.000
 MGW  C05   C03  O02   110.93  3.000
 MGW  C05   C03  O04   124.46  3.000
 MGW  O02   C03  O04   124.56  3.000
 MGW  C01   O02  C03   117.50  3.000
 MGW  H301  C01  H201  109.45  3.000
 MGW  H301  C01  H101  109.41  3.000
 MGW  H201  C01  H101  109.41  3.000
 MGW  H301  C01  O02   105.95  3.000
 MGW  H201  C01  O02   111.20  3.000
 MGW  H101  C01  O02   111.34  3.000
 MGW  H05   C05  C06   108.72  3.000
 MGW  C06   C05  C03   108.95  3.000
 MGW  H05   C05  C03   108.29  3.000
 MGW  C06   C05  N12   110.17  3.000
 MGW  H05   C05  N12   110.00  3.000
 MGW  C03   C05  N12   110.66  3.000
 MGW  H206  C06  H106  107.05  3.000
 MGW  H206  C06  C07   110.93  3.000
 MGW  H106  C06  C07   108.19  3.000
 MGW  H206  C06  C05   108.46  3.000
 MGW  H106  C06  C05   109.64  3.000
 MGW  C07   C06  C05   112.43  3.000
 MGW  N11   C07  C08   104.60  3.000
 MGW  N11   C07  C06   124.14  3.000
 MGW  C08   C07  C06   131.22  3.000
 MGW  H08   C08  N09   122.18  3.000
 MGW  H08   C08  C07   127.12  3.000
 MGW  N09   C08  C07   110.70  3.000
 MGW  C08   N09  C10   105.27  3.000
 MGW  HN11  N11  C07   126.56  3.000
 MGW  HN11  N11  C10   125.60  3.000
 MGW  C07   N11  C10   107.84  3.000
 MGW  C25   N16  C17   116.18  3.000
 MGW  C25   N16  C15   113.06  3.000
 MGW  C17   N16  C15   112.58  3.000
 MGW  H225  C25  H125  103.99  3.000
 MGW  H225  C25  N16   108.10  3.000
 MGW  H125  C25  N16   108.88  3.000
 MGW  H225  C25  C26   107.62  3.000
 MGW  H125  C25  C26   107.65  3.000
 MGW  N16   C25  C26   119.52  3.000
 MGW  H218  C18  H118  107.09  3.000
 MGW  H218  C18  C19   110.10  3.000
 MGW  H118  C18  C19   109.20  3.000
 MGW  H218  C18  C17   109.36  3.000
 MGW  H118  C18  C17   110.40  3.000
 MGW  C19   C18  C17   110.63  3.000
 MGW  C18   C19  C24   120.67  3.000
 MGW  C18   C19  C20   120.94  3.000
 MGW  C24   C19  C20   118.36  3.000
 MGW  H23   C23  C24   119.78  3.000
 MGW  H23   C23  C22   120.13  3.000
 MGW  C24   C23  C22   120.09  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
 MGW  CONST_01  C07   C08  N09  C10     0.00   0.0  0
 MGW  CONST_02  C08   C07  N11  C10     0.00   0.0  0
 MGW  CONST_03  C23   C22  C21  C20     0.00   0.0  0
 MGW  CONST_04  C23   C24  C19  C20     0.00   0.0  0
 MGW  CONST_05  C24   C19  C20  C21     0.00   0.0  0
 MGW  CONST_06  C24   C23  C22  C21     0.00   0.0  0
 MGW  CONST_07  C19   C20  C21  C22     0.00   0.0  0
 MGW  CONST_08  C19   C24  C23  C22     0.00   0.0  0
 MGW  CONST_09  N09   C10  N11  C07     0.00   0.0  0
 MGW  CONST_10  N11   C10  N09  C08     0.00   0.0  0
 MGW  CONST_11  N11   C07  C08  N09     0.00   0.0  0
 MGW  CONST_12  C06   C07  N11  C10   180.00   0.0  0
 MGW  CONST_13  C18   C19  C20  C21   180.00   0.0  0
 MGW  CONST_14  N09   C08  C07  C06   180.00   0.0  0
 MGW  CONST_15  C23   C24  C19  C18   180.00   0.0  0
 MGW  CONST_16  H08   C08  N09  C10   180.00   0.0  0
 MGW  CONST_17  H22   C22  C21  C20   180.00   0.0  0
 MGW  CONST_18  H24   C24  C19  C20   180.00   0.0  0
 MGW  CONST_19  H23   C23  C22  C21   180.00   0.0  0
 MGW  CONST_20  H20   C20  C21  C22   180.00   0.0  0
 MGW  CONST_21  H10   C10  N11  C07   180.00   0.0  0
 MGW  CONST_22  HN11  N11  C07  C08   180.00   0.0  0
 MGW  CONST_23  H21   C21  C20  C19   180.00   0.0  0
 MGW  CONST_24  C05   N12  C13  C15   180.00   0.0  0
 MGW  CONST_25  O14   C13  N12  C05     0.00   0.0  0
 MGW  CONST_26  HN12  N12  C13  C15     0.00   0.0  0
 MGW  Var_01    C24   C19  C18  C17    86.32  30.0  2
 MGW  Var_02    C08   C07  C06  C05   111.55  30.0  2
 MGW  Var_03    C19   C18  C17  N16   172.28  30.0  1
 MGW  Var_04    N16   C15  C13  N12   142.79  30.0  3
 MGW  Var_05    C17   N16  C15  C13   156.79  30.0  1
 MGW  Var_06    C18   C17  N16  C15  -171.19  30.0  3
 MGW  Var_07    C26   C25  N16  C15   -68.41  30.0  2
 MGW  Var_08    C05   C03  O02  C01   176.29  30.0  1
 MGW  Var_09    O27   C26  C25  N16   179.52  30.0  3
 MGW  Var_10    H101  C01  O02  C03   -60.10  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
 MGW  chir_01  C05  C03  N12  C06  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
 MGW  plan-1  C10   0.020
 MGW  plan-1  C06   0.020
 MGW  plan-1  C07   0.020
 MGW  plan-1  C08   0.020
 MGW  plan-1  N09   0.020
 MGW  plan-1  N11   0.020
 MGW  plan-1  H10   0.020
 MGW  plan-1  H08   0.020
 MGW  plan-1  HN11  0.020
 MGW  plan-2  C20   0.020
 MGW  plan-2  C21   0.020
 MGW  plan-2  C22   0.020
 MGW  plan-2  C24   0.020
 MGW  plan-2  C18   0.020
 MGW  plan-2  C19   0.020
 MGW  plan-2  C23   0.020
 MGW  plan-2  H22   0.020
 MGW  plan-2  H24   0.020
 MGW  plan-2  H23   0.020
 MGW  plan-2  H20   0.020
 MGW  plan-2  H21   0.020
 MGW  plan-3  N12   0.020
 MGW  plan-3  C13   0.020
 MGW  plan-3  C15   0.020
 MGW  plan-3  C05   0.020
 MGW  plan-3  O14   0.020
 MGW  plan-3  HN12  0.020
 MGW  plan-4  C26   0.020
 MGW  plan-4  C25   0.020
 MGW  plan-4  O27   0.020
 MGW  plan-4  O28   0.020
 MGW  plan-5  C03   0.020
 MGW  plan-5  O02   0.020
 MGW  plan-5  C05   0.020
 MGW  plan-5  O04   0.020

