# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 16:09:41 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (3R)-4-amino-3-(4-chlorophenyl)butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H](CC(O)=O)c1ccc(Cl)cc1
#
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
 2C0  2C0  '(3R)-4-amino-3-(4-chlorophenyl)butanoic acid'  ligand  25  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_2C0
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
 2C0  CL   CL  CL     0  -0.180  -4.5864   0.5768   0.0157
 2C0  C8   C   CR6    0  -0.068  -2.8726   0.2970  -0.0523
 2C0  C7   C   CR16   0  -0.142  -2.2822  -0.0314  -1.2602
 2C0  C6   C   CR16   0  -0.374  -0.9106  -0.2600  -1.3000
 2C0  C9   C   CR16   0  -0.235  -2.1187   0.4047   1.1047
 2C0  C10  C   CR16   0  -0.265  -0.7529   0.1769   1.0412
 2C0  C5   C   CR6    0   0.199  -0.1222  -0.1607  -0.1580
 2C0  C2   C   CH1    0  -0.276   1.3691  -0.4079  -0.2126
 2C0  C1   C   CH2    0  -0.256   1.7842  -1.5271   0.7358
 2C0  N    N   NH2    0  -0.802   1.1589  -2.7886   0.3670
 2C0  C3   C   CH2    0  -0.565   2.1343   0.8840   0.0876
 2C0  C4   C   C      0   0.440   3.6380   0.8669  -0.2399
 2C0  O2   O   OC    -1  -0.589   4.3049   1.7947   0.2607
 2C0  O1   O   O      0  -0.609   4.0419  -0.0630  -0.9575
 2C0  H1   H   HCR6   0   0.292  -2.8743  -0.1154  -2.1606
 2C0  H2   H   HCR6   0   0.244  -0.4502  -0.5246  -2.2453
 2C0  H3   H   HCR6   0   0.271  -2.5878   0.6604   2.0447
 2C0  H4   H   HCR6   0   0.266  -0.1674   0.2572   1.9489
 2C0  H5   H   HCH1   0   0.192   1.6205  -0.7310  -1.2250
 2C0  H6   H   HCH2   0   0.257   2.8653  -1.6448   0.6596
 2C0  H7   H   HCH2   0   0.162   1.5774  -1.2109   1.7707
 2C0  H8   H   HNH2   0   0.295   1.4871  -3.5182   0.9841
 2C0  H9   H   HNH2   0   0.352   0.1604  -2.7290   0.5262
 2C0  H11  H   HCH2   0   0.233   1.6857   1.7067  -0.4781
 2C0  H12  H   HCH2   0   0.157   2.0031   1.1580   1.1440

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
 2C0  C7   C6   aromatic  1.391  0.020  1.391
 2C0  C7   C8   aromatic  1.384  0.020  1.384
 2C0  CL   C8   single    1.738  0.020  1.738
 2C0  N    C1   single    1.455  0.020  1.455
 2C0  C6   C5   aromatic  1.391  0.020  1.391
 2C0  C8   C9   aromatic  1.385  0.020  1.385
 2C0  C1   C2   single    1.525  0.020  1.525
 2C0  C5   C2   single    1.513  0.020  1.513
 2C0  C5   C10  aromatic  1.396  0.020  1.396
 2C0  C9   C10  aromatic  1.386  0.020  1.386
 2C0  C2   C3   single    1.531  0.020  1.531
 2C0  C3   C4   single    1.539  0.020  1.539
 2C0  C4   O1   deloc     1.242  0.020  1.242
 2C0  C4   O2   deloc     1.247  0.020  1.247
 2C0  C7   H1   single    0.930  0.020  1.080
 2C0  C6   H2   single    0.930  0.020  1.080
 2C0  C9   H3   single    0.930  0.020  1.080
 2C0  C10  H4   single    0.930  0.020  1.080
 2C0  C2   H5   single    0.970  0.020  1.090
 2C0  C1   H6   single    0.970  0.020  1.090
 2C0  C1   H7   single    0.970  0.020  1.090
 2C0  N    H8   single    0.890  0.020  1.040
 2C0  N    H9   single    0.890  0.020  1.040
 2C0  C3   H11  single    0.970  0.020  1.090
 2C0  C3   H12  single    0.970  0.020  1.090

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
 2C0  C9   C8   C7   121.02  3.000
 2C0  C9   C8   CL   119.44  3.000
 2C0  C7   C8   CL   119.54  3.000
 2C0  H1   C7   C6   120.23  3.000
 2C0  H1   C7   C8   120.78  3.000
 2C0  C6   C7   C8   118.98  3.000
 2C0  H2   C6   C5   119.50  3.000
 2C0  H2   C6   C7   118.93  3.000
 2C0  C5   C6   C7   121.57  3.000
 2C0  H3   C9   C10  120.41  3.000
 2C0  H3   C9   C8   120.56  3.000
 2C0  C10  C9   C8   119.03  3.000
 2C0  H4   C10  C5   119.57  3.000
 2C0  H4   C10  C9   118.82  3.000
 2C0  C5   C10  C9   121.61  3.000
 2C0  C2   C5   C10  121.05  3.000
 2C0  C10  C5   C6   117.79  3.000
 2C0  C2   C5   C6   121.16  3.000
 2C0  H5   C2   C3   108.43  3.000
 2C0  H5   C2   C1   107.27  3.000
 2C0  C3   C2   C1   111.18  3.000
 2C0  H5   C2   C5   107.99  3.000
 2C0  C3   C2   C5   110.35  3.000
 2C0  C1   C2   C5   111.47  3.000
 2C0  H7   C1   H6   106.43  3.000
 2C0  H7   C1   N    113.97  3.000
 2C0  H6   C1   N    108.35  3.000
 2C0  H7   C1   C2   108.82  3.000
 2C0  H6   C1   C2   107.80  3.000
 2C0  N    C1   C2   111.20  3.000
 2C0  H9   N    H8   105.47  3.000
 2C0  H9   N    C1   109.43  3.000
 2C0  H8   N    C1   109.37  3.000
 2C0  H12  C3   H11  105.09  3.000
 2C0  H12  C3   C4   108.90  3.000
 2C0  H11  C3   C4   107.39  3.000
 2C0  H12  C3   C2   109.82  3.000
 2C0  H11  C3   C2   109.15  3.000
 2C0  C4   C3   C2   115.92  3.000
 2C0  O1   C4   O2   127.94  3.000
 2C0  O2   C4   C3   115.38  3.000
 2C0  O1   C4   C3   116.68  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
 2C0  CONST_01  C5   C6   C7   C8    0.00   0.0  0
 2C0  CONST_02  C5   C10  C9   C8    0.00   0.0  0
 2C0  CONST_03  C10  C5   C6   C7    0.00   0.0  0
 2C0  CONST_04  C10  C9   C8   C7    0.00   0.0  0
 2C0  CONST_05  C9   C8   C7   C6    0.00   0.0  0
 2C0  CONST_06  C9   C10  C5   C6    0.00   0.0  0
 2C0  CONST_07  C6   C7   C8   CL  180.00   0.0  0
 2C0  CONST_08  C10  C9   C8   CL  180.00   0.0  0
 2C0  CONST_09  C2   C5   C6   C7  180.00   0.0  0
 2C0  CONST_10  C2   C5   C10  C9  180.00   0.0  0
 2C0  CONST_11  H2   C6   C7   C8  180.00   0.0  0
 2C0  CONST_12  H4   C10  C9   C8  180.00   0.0  0
 2C0  CONST_13  H3   C9   C8   C7  180.00   0.0  0
 2C0  CONST_14  H1   C7   C8   C9  180.00   0.0  0
 2C0  Var_01    O1   C4   C3   C2   14.32  30.0  3
 2C0  Var_02    H8   N    C1   C2  177.27  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
 2C0  chir_01  C2  C1  C5  C3  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
 2C0  plan-1  CL   0.020
 2C0  plan-1  C8   0.020
 2C0  plan-1  C7   0.020
 2C0  plan-1  C6   0.020
 2C0  plan-1  C9   0.020
 2C0  plan-1  C10  0.020
 2C0  plan-1  C5   0.020
 2C0  plan-1  C2   0.020
 2C0  plan-1  H1   0.020
 2C0  plan-1  H2   0.020
 2C0  plan-1  H3   0.020
 2C0  plan-1  H4   0.020
 2C0  plan-2  C3   0.020
 2C0  plan-2  C4   0.020
 2C0  plan-2  O2   0.020
 2C0  plan-2  O1   0.020

