# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:00:09 2016
#
#   Inital geometry file: a 66 line input string
#   Ligand name: (2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CN[C@H](C(O)=O)c1ccc(O)c(O)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
02V        02V '(2S)-(3,4-dihydroxyphenyl)(methylamino)ethanoic acid' L-peptide 24 14 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_02V
#
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
02V         N      N   NH1    0    .      -2.2935   -0.7301    1.6171
02V         C1     C   CH3    0    .      -2.3236   -1.9345    0.8223
02V         CA     C   CH1    0    .      -1.6253    0.4088    0.9816
02V         C19    C   CR6    0    .      -0.2539    0.0791    0.4581
02V         C20    C   CR16   0    .      -0.0897   -0.4147   -0.8458
02V         C21    C   CR16   0    .       0.8660    0.2936    1.2652
02V         C22    C   CR16   0    .       1.1772   -0.6901   -1.3463
02V         C23    C   CR6    0    .       2.1476    0.0202    0.7668
02V         C24    C   CR6    0    .       2.3010   -0.4748   -0.5399
02V         C      C   C      0    .      -2.4825    1.0965   -0.1416
02V         O      O   O      0    .      -2.9891    0.3670   -1.0415
02V         O2     O   OH1    0    .       3.2210    0.2374    1.6078
02V         H17    H   HCH3   0    .      -2.7638   -1.7849   -0.2027
02V        H17A    H   HCH3   0    .      -1.2756   -2.3160    0.7025
02V        H17B    H   HCH3   0    .      -2.9256   -2.7076    1.3692
02V         H18    H   HCH1   0    .      -1.5077    1.1757    1.8070
02V         H20    H   HCR6   0    .      -0.9931   -0.5566   -1.4697
02V         H21    H   HCR6   0    .       0.7586    0.6780    2.2892
02V        HO81    H   HOH1   0    .       4.0255    0.0851    1.0916
02V         H2     H   HNH1   0    .      -3.2438   -0.4408    1.7880
02V         H1     H   HCR6   0    .       1.3033   -1.0671   -2.3701
02V         OXT    O   OC    -1    .      -2.6374    2.3425   -0.0534
02V         O1     O   OH1    0    .       3.5954   -0.7435   -0.9613
02V         H3     H   HOH1   0    .       3.5695   -0.7995   -1.9253
#
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
02V   N       C1    single        1.443 0.020     1.443
02V   N       CA    single        1.465 0.020     1.465
02V   CA      C19   single        1.505 0.020     1.505
02V   CA      C     single        1.571 0.020     1.571
02V   C19     C20   aromatic      1.404 0.020     1.404
02V   C19     C21   aromatic      1.397 0.020     1.397
02V   C20     C22   aromatic      1.390 0.020     1.390
02V   C21     C23   aromatic      1.402 0.020     1.402
02V   C22     C24   aromatic      1.400 0.020     1.400
02V   C23     C24   aromatic      1.406 0.020     1.406
02V   C23     O2    single        1.381 0.020     1.381
02V   C       O     deloc         1.264 0.020     1.264
02V   C1      H17   single        0.970 0.020     1.090
02V   C1     H17A   single        0.970 0.020     1.090
02V   C1     H17B   single        0.970 0.020     1.090
02V   CA      H18   single        0.970 0.020     1.090
02V   C20     H20   single        0.930 0.020     1.080
02V   C21     H21   single        0.930 0.020     1.080
02V   O2     HO81   single        0.850 0.020     0.980
02V   N       H2    single        0.890 0.020     1.040
02V   C22     H1    single        0.930 0.020     1.080
02V   C       OXT   deloc         1.259 0.020     1.259
02V   C24     O1    single        1.387 0.020     1.387
02V   O1      H3    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
02V   H2      N       CA          106.28 3.000
02V   H2      N       C1          108.26 3.000
02V   CA      N       C1          114.79 3.000
02V  H17B     C1     H17A         108.60 3.000
02V  H17B     C1      H17         109.00 3.000
02V  H17A     C1      H17         108.26 3.000
02V  H17B     C1      N           108.53 3.000
02V  H17A     C1      N           108.86 3.000
02V   H17     C1      N           113.50 3.000
02V   H18     CA      C           106.33 3.000
02V   H18     CA      C19         107.89 3.000
02V   C       CA      C19         110.15 3.000
02V   H18     CA      N           104.92 3.000
02V   C       CA      N           113.67 3.000
02V   C19     CA      N           113.34 3.000
02V   C21     C19     C20         119.79 3.000
02V   C21     C19     CA          119.74 3.000
02V   C20     C19     CA          120.46 3.000
02V   H20     C20     C22         121.04 3.000
02V   H20     C20     C19         118.23 3.000
02V   C22     C20     C19         120.72 3.000
02V   H21     C21     C23         119.26 3.000
02V   H21     C21     C19         120.91 3.000
02V   C23     C21     C19         119.83 3.000
02V   H1      C22     C24         119.84 3.000
02V   H1      C22     C20         120.56 3.000
02V   C24     C22     C20         119.60 3.000
02V   O2      C23     C24         122.46 3.000
02V   O2      C23     C21         117.60 3.000
02V   C24     C23     C21         119.93 3.000
02V   O1      C24     C23         116.89 3.000
02V   O1      C24     C22         122.97 3.000
02V   C23     C24     C22         120.13 3.000
02V   OXT     C       O           124.87 3.000
02V   OXT     C       CA          116.76 3.000
02V   O       C       CA          118.35 3.000
02V  HO81     O2      C23         107.25 3.000
02V   H3      O1      C24         106.81 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
02V CONST_01       C24     C22     C20     C19           0.11   0.0 0
02V CONST_02       C24     C23     C21     C19          -0.32   0.0 0
02V CONST_03       C23     C21     C19     C20           0.27   0.0 0
02V CONST_04       C23     C24     C22     C20          -0.16   0.0 0
02V CONST_05       C22     C20     C19     C21          -0.17   0.0 0
02V CONST_06       C22     C24     C23     C21           0.26   0.0 0
02V CONST_07       C22     C20     C19     CA          178.42   0.0 0
02V CONST_08       C23     C21     C19     CA         -178.33   0.0 0
02V CONST_09       O2      C23     C21     C19        -179.43   0.0 0
02V CONST_10       O1      C24     C22     C20         179.06   0.0 0
02V CONST_11       O1      C24     C23     C21        -179.01   0.0 0
02V CONST_12       O2      C23     C24     C22         179.33   0.0 0
02V CONST_13       H1      C22     C20     C19        -179.41   0.0 0
02V CONST_14       H21     C21     C19     C20        -179.90   0.0 0
02V CONST_15       H20     C20     C19     C21        -178.84   0.0 0
02V Var_01         H17     C1      N       CA          -54.20  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
02V chir_01   CA      N       C19     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
02V plan-1     CA 0.020
02V plan-1    C19 0.020
02V plan-1    C20 0.020
02V plan-1    C21 0.020
02V plan-1    C22 0.020
02V plan-1    C23 0.020
02V plan-1    C24 0.020
02V plan-1     O2 0.020
02V plan-1    H20 0.020
02V plan-1    H21 0.020
02V plan-1     H1 0.020
02V plan-1     O1 0.020
02V plan-2     CA 0.020
02V plan-2      C 0.020
02V plan-2      O 0.020
02V plan-2    OXT 0.020
