# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 16:21:54 2019
#
#   Inital geometry file: a 58 line input string
#   Ligand name: (2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](C(O)=O)c1ccc(O)c(Cl)c1
#
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
0UZ        0UZ '(2R)-amino(3-chloro-4-hydroxyphenyl)ethanoic acid' ligand 20 13 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_0UZ
#
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
0UZ         N      N   NH2    0  -0.317   -2.3652    0.5799    1.8684
0UZ         CA     C   CH1    0  -0.107   -2.1391   -0.2051    0.6572
0UZ         C      C   C      0   0.312   -2.6939    0.5033   -0.6334
0UZ         O      O   O      0  -0.582   -2.4813    1.7448   -0.7417
0UZ         C1     C   CR6    0  -0.030   -0.6800   -0.5102    0.4640
0UZ         C2     C   CR16   0  -0.076    0.1894    0.5006    0.0343
0UZ         C3     C   CR6    0  -0.141    1.5462    0.2268   -0.1383
0UZ        CL3     CL  CL     0  -0.059    2.5975    1.4743   -0.6547
0UZ         C4     C   CR6    0   0.052    2.0428   -1.0659    0.1053
0UZ         O4     O   OH1    0  -0.268    3.3690   -1.4226   -0.0337
0UZ         C5     C   CR16   0  -0.166    1.1698   -2.0810    0.5219
0UZ         C6     C   CR16   0  -0.097   -0.1805   -1.7949    0.7013
0UZ         H1     H   HNH2   0   0.131   -1.8515    1.4411    1.7826
0UZ         H2     H   HNH2   0   0.127   -3.3391    0.8287    1.8856
0UZ         H4     H   HCH1   0   0.094   -2.7033   -1.1749    0.7794
0UZ         H6     H   HCR6   0   0.194   -0.2337    1.4985   -0.1935
0UZ         H7     H   HOH1   0   0.214    3.8446   -0.6548   -0.3836
0UZ         H8     H   HCR6   0   0.133    1.5679   -3.0881    0.7019
0UZ         H9     H   HCR6   0   0.132   -0.8646   -2.5918    1.0295
0UZ         O1     O   OC    -1  -0.547   -3.3383   -0.2028   -1.4499
#
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
0UZ  CL3      C3    single        1.711 0.020     1.711
0UZ   O4      C4    single        1.380 0.020     1.380
0UZ   C3      C4    aromatic      1.406 0.020     1.406
0UZ   C3      C2    aromatic      1.395 0.020     1.395
0UZ   C4      C5    aromatic      1.402 0.020     1.402
0UZ   C2      C1    aromatic      1.401 0.020     1.401
0UZ   C5      C6    aromatic      1.392 0.020     1.392
0UZ   C1      C6    aromatic      1.399 0.020     1.399
0UZ   C1      CA    single        1.503 0.020     1.503
0UZ   N       CA    single        1.461 0.020     1.461
0UZ   O       C     deloc         1.264 0.020     1.264
0UZ   CA      C     single        1.573 0.020     1.573
0UZ   N       H1    single        0.890 0.020     1.040
0UZ   N       H2    single        0.890 0.020     1.040
0UZ   CA      H4    single        0.970 0.020     1.090
0UZ   C2      H6    single        0.930 0.020     1.080
0UZ   O4      H7    single        0.850 0.020     0.980
0UZ   C5      H8    single        0.930 0.020     1.080
0UZ   C6      H9    single        0.930 0.020     1.080
0UZ   C       O1    deloc         1.257 0.020     1.257
#
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
0UZ   H2      N       H1          106.51 3.000
0UZ   H2      N       CA          107.28 3.000
0UZ   H1      N       CA          108.06 3.000
0UZ   H4      CA      C1          108.95 3.000
0UZ   H4      CA      C           107.43 3.000
0UZ   C1      CA      C           109.17 3.000
0UZ   H4      CA      N           107.13 3.000
0UZ   C       CA      N           112.55 3.000
0UZ   C1      CA      N           111.45 3.000
0UZ   O1      C       O           125.60 3.000
0UZ   O1      C       CA          117.42 3.000
0UZ   O       C       CA          116.95 3.000
0UZ   C6      C1      C2          119.55 3.000
0UZ   C6      C1      CA          120.75 3.000
0UZ   C2      C1      CA          119.70 3.000
0UZ   H6      C2      C3          121.53 3.000
0UZ   H6      C2      C1          118.44 3.000
0UZ   C3      C2      C1          120.00 3.000
0UZ   C4      C3     CL3          120.37 3.000
0UZ   C4      C3      C2          120.17 3.000
0UZ  CL3      C3      C2          119.46 3.000
0UZ   C5      C4      O4          116.17 3.000
0UZ   C5      C4      C3          119.82 3.000
0UZ   O4      C4      C3          124.02 3.000
0UZ   H7      O4      C4          107.65 3.000
0UZ   H8      C5      C6          121.28 3.000
0UZ   H8      C5      C4          119.15 3.000
0UZ   C6      C5      C4          119.57 3.000
0UZ   H9      C6      C5          119.51 3.000
0UZ   H9      C6      C1          119.59 3.000
0UZ   C5      C6      C1          120.89 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
0UZ CONST_01       C4      C3      C2      C1            0.64   0.0 0
0UZ CONST_02       C4      C5      C6      C1            0.37   0.0 0
0UZ CONST_03       C5      C4      C3      C2            0.03   0.0 0
0UZ CONST_04       C5      C6      C1      C2            0.29   0.0 0
0UZ CONST_05       C6      C5      C4      C3           -0.53   0.0 0
0UZ CONST_06       C6      C1      C2      C3           -0.80   0.0 0
0UZ CONST_07       C3      C2      C1      CA          179.57   0.0 0
0UZ CONST_08       C5      C6      C1      CA          179.93   0.0 0
0UZ CONST_09      CL3      C3      C2      C1         -179.64   0.0 0
0UZ CONST_10       O4      C4      C3      C2         -179.68   0.0 0
0UZ CONST_11       C5      C4      C3     CL3         -179.69   0.0 0
0UZ CONST_12       C6      C5      C4      O4          179.20   0.0 0
0UZ CONST_13       H8      C5      C6      C1         -179.72   0.0 0
0UZ CONST_14       H9      C6      C1      C2         -179.41   0.0 0
0UZ CONST_15       H6      C2      C3      C4         -177.28   0.0 0
#
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
0UZ chir_01   CA      C1      N       C     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
0UZ plan-1     CA 0.020
0UZ plan-1     C1 0.020
0UZ plan-1     C2 0.020
0UZ plan-1     C3 0.020
0UZ plan-1    CL3 0.020
0UZ plan-1     C4 0.020
0UZ plan-1     O4 0.020
0UZ plan-1     C5 0.020
0UZ plan-1     C6 0.020
0UZ plan-1     H6 0.020
0UZ plan-1     H8 0.020
0UZ plan-1     H9 0.020
0UZ plan-2     CA 0.020
0UZ plan-2      C 0.020
0UZ plan-2      O 0.020
0UZ plan-2     O1 0.020
