# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 10:31:48 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: (2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[C@@H](O)C(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
 00M  00M  '(2R,3S)-3-amino-2-hydroxy-4-phenylbutanoic acid'  peptide  26  14  .  2022-03-07  2022-03-07
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_00M
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
 00M  C60   C  CH1    0  -0.088   0.6740  -0.0310  -0.1086
 00M  N     N  NH2    0  -0.797   0.6603   0.5181   1.2362
 00M  O60   O  OH1    0  -0.700   2.3567   1.5512  -0.8422
 00M  C61   C  CH2    0  -0.514  -0.4300   0.5235  -1.0309
 00M  C62   C  CR6    0   0.130  -1.8038   0.2102  -0.5141
 00M  C63   C  CR16   0  -0.323  -2.5235   1.1333   0.2424
 00M  C64   C  CR16   0  -0.242  -3.7709   0.8134   0.7653
 00M  C65   C  CR16   0  -0.275  -4.3212  -0.4407   0.5400
 00M  C66   C  CR16   0  -0.241  -3.6155  -1.3707  -0.2142
 00M  C67   C  CR16   0  -0.305  -2.3704  -1.0458  -0.7333
 00M  C68   C  CH1    0  -0.096   2.0562   0.1817  -0.7261
 00M  C     C  C      0   0.407   3.1456  -0.5060   0.1252
 00M  H60   H  HCH1   0   0.225   0.5303  -1.1132  -0.0296
 00M  H     H  HNH2   0   0.331   0.8168   1.5183   1.1878
 00M  H2    H  HNH2   0   0.345  -0.2550   0.3977   1.6517
 00M  HO60  H  HOH1   0   0.427   3.1489   1.6276  -0.2757
 00M  H61   H  HCH2   0   0.239  -0.3034   1.6048  -1.1320
 00M  H61A  H  HCH2   0   0.234  -0.3065   0.0937  -2.0294
 00M  H63   H  HCR6   0   0.247  -2.1084   2.1192   0.4185
 00M  H64   H  HCR6   0   0.252  -4.3123   1.5464   1.3500
 00M  H65   H  HCR6   0   0.252  -5.2931  -0.6911   0.9451
 00M  H66   H  HCR6   0   0.252  -4.0364  -2.3510  -0.3993
 00M  H67   H  HCR6   0   0.245  -1.8297  -1.7783  -1.3221
 00M  H68   H  HCH1   0   0.204   2.0544  -0.2861  -1.7221
 00M  OXT   O  OC    -1  -0.597   3.0686  -1.7335   0.2840
 00M  O     O  O      0  -0.612   4.0270   0.2659   0.5695

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
 00M  C60  N     single    1.453  0.020  1.453
 00M  C60  C68   single    1.529  0.020  1.529
 00M  C60  H60   single    0.970  0.020  1.090
 00M  N    H     single    0.860  0.020  0.860
 00M  N    H2    single    0.890  0.020  1.040
 00M  O60  HO60  single    0.850  0.020  0.980
 00M  C61  C60   single    1.542  0.020  1.542
 00M  C61  H61   single    0.970  0.020  1.090
 00M  C61  H61A  single    0.970  0.020  1.090
 00M  O    C     deloc     1.231  0.020  1.231
 00M  C62  C61   single    1.501  0.020  1.501
 00M  C63  C62   aromatic  1.394  0.020  1.394
 00M  C63  H63   single    0.930  0.020  1.080
 00M  C64  C63   aromatic  1.390  0.020  1.390
 00M  C64  H64   single    0.930  0.020  1.080
 00M  C65  C64   aromatic  1.388  0.020  1.388
 00M  C65  C66   aromatic  1.390  0.020  1.390
 00M  C65  H65   single    0.930  0.020  1.080
 00M  C66  C67   aromatic  1.388  0.020  1.388
 00M  C66  H66   single    0.930  0.020  1.080
 00M  C67  C62   aromatic  1.395  0.020  1.395
 00M  C67  H67   single    0.930  0.020  1.080
 00M  C68  O60   single    1.407  0.020  1.407
 00M  C68  C     single    1.544  0.020  1.544
 00M  C68  H68   single    0.970  0.020  1.090
 00M  C    OXT   deloc     1.240  0.020  1.240

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
 00M  H60   C60  C68  106.58  3.000
 00M  H60   C60  C61  107.75  3.000
 00M  C68   C60  C61  110.84  3.000
 00M  C61   C60  N    114.28  3.000
 00M  H60   C60  N    107.80  3.000
 00M  C68   C60  N    109.26  3.000
 00M  H2    N    H    106.06  3.000
 00M  H2    N    C60  110.09  3.000
 00M  H     N    C60  109.11  3.000
 00M  HO60  O60  C68  101.62  3.000
 00M  H61A  C61  H61  106.92  3.000
 00M  H61A  C61  C62  109.60  3.000
 00M  H61   C61  C62  110.13  3.000
 00M  C62   C61  C60  111.99  3.000
 00M  H61A  C61  C60  108.90  3.000
 00M  H61   C61  C60  109.15  3.000
 00M  C67   C62  C63  118.15  3.000
 00M  C67   C62  C61  120.37  3.000
 00M  C63   C62  C61  121.42  3.000
 00M  H63   C63  C64  119.47  3.000
 00M  C64   C63  C62  121.01  3.000
 00M  H63   C63  C62  119.52  3.000
 00M  H64   C64  C65  120.08  3.000
 00M  C65   C64  C63  120.18  3.000
 00M  H64   C64  C63  119.74  3.000
 00M  H65   C65  C66  120.28  3.000
 00M  H65   C65  C64  120.29  3.000
 00M  C66   C65  C64  119.43  3.000
 00M  H66   C66  C67  119.79  3.000
 00M  H66   C66  C65  120.08  3.000
 00M  C67   C66  C65  120.13  3.000
 00M  H67   C67  C66  119.50  3.000
 00M  H67   C67  C62  119.40  3.000
 00M  C66   C67  C62  121.10  3.000
 00M  H68   C68  C    108.11  3.000
 00M  H68   C68  O60  109.84  3.000
 00M  C     C68  O60  109.17  3.000
 00M  H68   C68  C60  107.75  3.000
 00M  C     C68  C60  110.69  3.000
 00M  O60   C68  C60  111.21  3.000
 00M  OXT   C    C68  117.88  3.000
 00M  OXT   C    O    127.45  3.000
 00M  C68   C    O    114.67  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
 00M  CONST_01  C65  C64  C63  C62    0.00   0.0  0
 00M  CONST_02  C65  C66  C67  C62    0.00   0.0  0
 00M  CONST_03  C66  C67  C62  C63    0.00   0.0  0
 00M  CONST_04  C66  C65  C64  C63    0.00   0.0  0
 00M  CONST_05  C67  C62  C63  C64    0.00   0.0  0
 00M  CONST_06  C67  C66  C65  C64    0.00   0.0  0
 00M  CONST_07  C64  C63  C62  C61  180.00   0.0  0
 00M  CONST_08  C66  C67  C62  C61  180.00   0.0  0
 00M  CONST_09  H64  C64  C63  C62  180.00   0.0  0
 00M  CONST_10  H66  C66  C67  C62  180.00   0.0  0
 00M  CONST_11  H67  C67  C62  C63  180.00   0.0  0
 00M  CONST_12  H65  C65  C64  C63  180.00   0.0  0
 00M  CONST_13  H63  C63  C64  C65  180.00   0.0  0
 00M  Var_01    C63  C62  C61  C60   96.39  30.0  2

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
 00M  chir_01  C60  N    C68  C61  positiv
 00M  chir_02  C68  O60  C60  C    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
 00M  plan-1  C61  0.020
 00M  plan-1  C62  0.020
 00M  plan-1  C63  0.020
 00M  plan-1  C64  0.020
 00M  plan-1  C65  0.020
 00M  plan-1  C66  0.020
 00M  plan-1  C67  0.020
 00M  plan-1  H63  0.020
 00M  plan-1  H64  0.020
 00M  plan-1  H65  0.020
 00M  plan-1  H66  0.020
 00M  plan-1  H67  0.020
 00M  plan-2  C68  0.020
 00M  plan-2  C    0.020
 00M  plan-2  OXT  0.020
 00M  plan-2  O    0.020

