# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 02:06:52 2020
#   Inital geometry file: a 89 line input string
#   Ligand name: 3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(CC(=O)NC[C@@H](N)C(O)=O)ccc1O
#
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
 0GG  0GG  3-{[(4-hydroxy-3-methoxyphenyl)acetyl]amino}-D-alanine  D-peptide  35  19  .  2022-08-09  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0GG
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
 0GG  N4   N  NH2   0  -0.778  -3.5089   1.4933  -0.4684
 0GG  N6   N  NH1   0  -0.631  -1.9558  -0.4070   1.1657
 0GG  C31  C  CH1   0  -0.228  -4.1002   0.3670   0.2095
 0GG  C32  C  C     0   0.547  -5.2957  -0.1346  -0.5741
 0GG  C33  C  CH2   0  -0.297  -3.1446  -0.8237   0.4700
 0GG  C34  C  C     0   0.546  -0.7710  -0.1653   0.5705
 0GG  C35  C  CH2   0  -0.696   0.3161   0.2842   1.5378
 0GG  C36  C  CR6   0   0.154   1.6281   0.5559   0.8686
 0GG  C37  C  CR16  0  -0.419   2.4569  -0.5085   0.5071
 0GG  C38  C  CR6   0   0.306   3.6718  -0.2818  -0.1159
 0GG  C39  C  CR6   0   0.266   4.0839   1.0339  -0.3910
 0GG  C40  C  CR16  0  -0.333   3.2633   2.0865  -0.0314
 0GG  C41  C  CR16  0  -0.329   2.0420   1.8479   0.5938
 0GG  C42  C  CH3   0  -0.431   4.2280  -2.5901  -0.2388
 0GG  O8   O  O     0  -0.433  -5.5488   0.1690  -1.7112
 0GG  O9   O  O     0  -0.479  -0.5788  -0.3029  -0.6257
 0GG  O10  O  O2    0  -0.490   4.5443  -1.2383  -0.5038
 0GG  O11  O  OH1   0  -0.634   5.2650   1.2859  -0.9944
 0GG  H4   H  HNH2  0   0.358  -2.7952   1.8983   0.1228
 0GG  H7   H  HNH1  0   0.406  -2.0296  -0.2582   2.1599
 0GG  H32  H  HCH1  0   0.280  -4.4662   0.7143   1.1815
 0GG  H33  H  HCH2  0   0.257  -2.8504  -1.2799  -0.4758
 0GG  H34  H  HCH2  0   0.264  -3.6454  -1.5884   1.0640
 0GG  H35  H  HCH2  0   0.292  -0.0351   1.1777   2.0608
 0GG  H36  H  HCH2  0   0.291   0.4276  -0.4866   2.3063
 0GG  H37  H  HCR6  0   0.275   2.1367  -1.5192   0.7274
 0GG  H38  H  HCR6  0   0.262   3.5835   3.1002  -0.2380
 0GG  H39  H  HCR6  0   0.246   1.4171   2.6888   0.8691
 0GG  H40  H  HCH3  0   0.230   4.1149  -2.7765   0.8321
 0GG  H41  H  HCH3  0   0.231   3.3135  -2.9001  -0.7508
 0GG  H42  H  HCH3  0   0.262   5.0588  -3.1825  -0.6134
 0GG  H45  H  HOH1  0   0.471   5.7300   0.4588  -1.1681
 0GG  H2   H  HNH2  0   0.346  -3.0438   1.1962  -1.3176
 0GG  OXT  O  OH1   0  -0.595  -6.0253  -0.9864   0.1373
 0GG  HXT  H  HOH1  0   0.483  -6.7565  -1.3292  -0.3987

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
 0GG  N4   C31  single    1.441  0.020  1.441
 0GG  C33  C31  single    1.549  0.020  1.549
 0GG  C33  N6   single    1.439  0.020  1.439
 0GG  C31  C32  single    1.515  0.020  1.515
 0GG  C42  O10  single    1.413  0.020  1.413
 0GG  N6   C34  single    1.348  0.020  1.348
 0GG  O10  C38  single    1.351  0.020  1.351
 0GG  C35  C34  single    1.523  0.020  1.523
 0GG  C35  C36  single    1.498  0.020  1.498
 0GG  C37  C38  aromatic  1.384  0.020  1.384
 0GG  C37  C36  aromatic  1.397  0.020  1.397
 0GG  C34  O9   double    1.219  0.020  1.219
 0GG  C38  C39  aromatic  1.406  0.020  1.406
 0GG  C32  O8   double    1.204  0.020  1.204
 0GG  C36  C41  aromatic  1.384  0.020  1.384
 0GG  C39  O11  single    1.350  0.020  1.350
 0GG  C39  C40  aromatic  1.382  0.020  1.382
 0GG  C41  C40  aromatic  1.393  0.020  1.393
 0GG  N4   H4   single    0.890  0.020  1.040
 0GG  N6   H7   single    0.860  0.020  1.020
 0GG  C31  H32  single    0.970  0.020  1.090
 0GG  C33  H33  single    0.970  0.020  1.090
 0GG  C33  H34  single    0.970  0.020  1.090
 0GG  C35  H35  single    0.970  0.020  1.090
 0GG  C35  H36  single    0.970  0.020  1.090
 0GG  C37  H37  single    0.930  0.020  1.080
 0GG  C40  H38  single    0.930  0.020  1.080
 0GG  C41  H39  single    0.930  0.020  1.080
 0GG  C42  H40  single    0.970  0.020  1.090
 0GG  C42  H41  single    0.970  0.020  1.090
 0GG  C42  H42  single    0.970  0.020  1.090
 0GG  O11  H45  single    0.850  0.020  0.980
 0GG  N4   H2   single    0.890  0.020  1.040
 0GG  C32  OXT  single    1.328  0.020  1.328
 0GG  OXT  HXT  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
 0GG  H2   N4   H4   106.48  3.000
 0GG  H2   N4   C31  110.70  3.000
 0GG  H4   N4   C31  109.11  3.000
 0GG  H7   N6   C34  118.26  3.000
 0GG  H7   N6   C33  117.33  3.000
 0GG  C34  N6   C33  124.38  3.000
 0GG  H32  C31  C33  107.50  3.000
 0GG  H32  C31  C32  107.48  3.000
 0GG  C33  C31  C32  108.63  3.000
 0GG  H32  C31  N4   107.86  3.000
 0GG  C32  C31  N4   109.83  3.000
 0GG  C33  C31  N4   115.26  3.000
 0GG  OXT  C32  O8   123.52  3.000
 0GG  OXT  C32  C31  111.64  3.000
 0GG  O8   C32  C31  124.82  3.000
 0GG  H34  C33  H33  107.64  3.000
 0GG  H34  C33  C31  110.33  3.000
 0GG  H33  C33  C31  110.01  3.000
 0GG  H34  C33  N6   108.62  3.000
 0GG  H33  C33  N6   108.52  3.000
 0GG  C31  C33  N6   111.62  3.000
 0GG  O9   C34  C35  122.95  3.000
 0GG  O9   C34  N6   123.47  3.000
 0GG  C35  C34  N6   113.58  3.000
 0GG  H36  C35  H35  105.81  3.000
 0GG  H36  C35  C36  110.63  3.000
 0GG  H35  C35  C36  110.30  3.000
 0GG  H36  C35  C34  108.12  3.000
 0GG  H35  C35  C34  108.41  3.000
 0GG  C36  C35  C34  113.27  3.000
 0GG  C41  C36  C37  118.85  3.000
 0GG  C41  C36  C35  121.33  3.000
 0GG  C37  C36  C35  119.82  3.000
 0GG  H37  C37  C38  120.27  3.000
 0GG  H37  C37  C36  118.89  3.000
 0GG  C38  C37  C36  120.84  3.000
 0GG  O10  C38  C39  114.64  3.000
 0GG  C39  C38  C37  119.91  3.000
 0GG  O10  C38  C37  125.45  3.000
 0GG  O11  C39  C40  119.57  3.000
 0GG  C40  C39  C38  119.19  3.000
 0GG  O11  C39  C38  121.24  3.000
 0GG  H38  C40  C41  120.35  3.000
 0GG  H38  C40  C39  119.19  3.000
 0GG  C41  C40  C39  120.46  3.000
 0GG  H39  C41  C40  119.14  3.000
 0GG  H39  C41  C36  120.10  3.000
 0GG  C40  C41  C36  120.75  3.000
 0GG  H42  C42  H41  108.87  3.000
 0GG  H42  C42  H40  108.90  3.000
 0GG  H41  C42  H40  108.91  3.000
 0GG  H42  C42  O10  106.60  3.000
 0GG  H41  C42  O10  111.75  3.000
 0GG  H40  C42  O10  111.72  3.000
 0GG  C42  O10  C38  118.60  3.000
 0GG  H45  O11  C39  110.01  3.000
 0GG  HXT  OXT  C32  110.18  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
 0GG  CONST_01  C39  C38  C37  C36     0.00   0.0  0
 0GG  CONST_02  C39  C40  C41  C36     0.00   0.0  0
 0GG  CONST_03  C40  C39  C38  C37     0.00   0.0  0
 0GG  CONST_04  C40  C41  C36  C37     0.00   0.0  0
 0GG  CONST_05  C41  C36  C37  C38     0.00   0.0  0
 0GG  CONST_06  C41  C40  C39  C38     0.00   0.0  0
 0GG  CONST_07  C38  C37  C36  C35   180.00   0.0  0
 0GG  CONST_08  C40  C41  C36  C35   180.00   0.0  0
 0GG  CONST_09  O10  C38  C37  C36   180.00   0.0  0
 0GG  CONST_10  O11  C39  C38  C37   180.00   0.0  0
 0GG  CONST_11  O10  C38  C39  C40   180.00   0.0  0
 0GG  CONST_12  O11  C39  C40  C41   180.00   0.0  0
 0GG  CONST_13  H38  C40  C41  C36   180.00   0.0  0
 0GG  CONST_14  H39  C41  C36  C37   180.00   0.0  0
 0GG  CONST_15  H37  C37  C38  C39   180.00   0.0  0
 0GG  CONST_16  C35  C34  N6   C33   180.00   0.0  0
 0GG  CONST_17  O9   C34  N6   C33     0.00   0.0  0
 0GG  CONST_18  H7   N6   C34  C35     0.00   0.0  0
 0GG  CONST_19  HXT  OXT  C32  C31   180.00   0.0  0
 0GG  Var_01    C37  C36  C35  C34   -78.26  30.0  2
 0GG  Var_02    C36  C35  C34  N6   -179.78  30.0  1
 0GG  Var_03    H40  C42  O10  C38   -60.28  30.0  3
 0GG  Var_04    C34  N6   C33  C31   -99.16  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
 0GG  chir_01  C31  N4  C33  C32  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
 0GG  plan-1  C35  0.020
 0GG  plan-1  C36  0.020
 0GG  plan-1  C37  0.020
 0GG  plan-1  C38  0.020
 0GG  plan-1  C39  0.020
 0GG  plan-1  C40  0.020
 0GG  plan-1  C41  0.020
 0GG  plan-1  O10  0.020
 0GG  plan-1  O11  0.020
 0GG  plan-1  H37  0.020
 0GG  plan-1  H38  0.020
 0GG  plan-1  H39  0.020
 0GG  plan-2  N6   0.020
 0GG  plan-2  C33  0.020
 0GG  plan-2  C34  0.020
 0GG  plan-2  C35  0.020
 0GG  plan-2  O9   0.020
 0GG  plan-2  H7   0.020
 0GG  plan-3  C31  0.020
 0GG  plan-3  C32  0.020
 0GG  plan-3  O8   0.020
 0GG  plan-3  OXT  0.020
 0GG  plan-3  HXT  0.020

