# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:16:18 2016
#
#   Inital geometry file: a 72 line input string
#   Ligand name: (betaR)-beta-hydroxy-O-methyl-L-tyrosine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[C@@H](O)[C@H](N)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
2R3        2R3 '(betaR)-beta-hydroxy-O-methyl-L-tyrosine' L-peptide 27 15 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_2R3
#
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
2R3         N      N   NH2    0    .      -1.8061    0.7920   -1.6375
2R3         CA     C   CH1    0    .      -1.9108   -0.2573   -0.6361
2R3         C      C   C      0    .      -3.3862   -0.5831   -0.2328
2R3         O      O   O      0    .      -4.0868    0.3834    0.1939
2R3         CB     C   CH1    0    .      -1.1527    0.0787    0.6702
2R3         OB     O   OH1    0    .      -1.5805    1.3132    1.2319
2R3         CG     C   CR6    0    .       0.3327    0.1313    0.4641
2R3         CD2    C   CR16   0    .       1.0437    1.3362    0.5316
2R3         CD1    C   CR16   0    .       1.0240   -1.0565    0.2034
2R3         CE2    C   CR16   0    .       2.4218    1.3607    0.3468
2R3         CE1    C   CR16   0    .       2.4055   -1.0532    0.0144
2R3         CZ     C   CR6    0    .       3.1003    0.1580    0.0881
2R3         OH     O   O2     0    .       4.4757    0.2824   -0.0649
2R3         CO     C   CH3    0    .       5.1574   -0.8918   -0.4779
2R3         H61    H   HNH2   0    .      -2.5336    0.6464   -2.3151
2R3         H62    H   HCH1   0    .      -1.4501   -1.1868   -1.0762
2R3         H63    H   HCH1   0    .      -1.3846   -0.7443    1.4103
2R3         H64    H   HOH1   0    .      -2.5512    1.3312    1.1494
2R3         H65    H   HCR6   0    .       0.4935    2.2696    0.7320
2R3         H66    H   HCR6   0    .       0.4678   -2.0046    0.1398
2R3         H67    H   HCR6   0    .       2.9273   -1.9963   -0.1923
2R3         H68    H   HCH3   0    .       6.2149   -0.5523   -0.6154
2R3         H69    H   HCH3   0    .       5.1004   -1.6794    0.3131
2R3         H70    H   HCH3   0    .       4.7412   -1.2798   -1.4394
2R3         OXT    O   OC    -1    .      -3.7865   -1.7689   -0.3537
2R3         H2     H   HNH2   0    .      -1.9895    1.6760   -1.1946
2R3         H1     H   HCR6   0    .       2.9854    2.3013    0.3973
#
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
2R3   O       C     deloc         1.268 0.020     1.268
2R3   C       CA    single        1.564 0.020     1.564
2R3   OB      CB    single        1.422 0.020     1.422
2R3   CB      CA    single        1.547 0.020     1.547
2R3   CB      CG    single        1.501 0.020     1.501
2R3   CA      N     single        1.454 0.020     1.454
2R3   CD2     CG    aromatic      1.401 0.020     1.401
2R3   CD2     CE2   aromatic      1.391 0.020     1.391
2R3   CG      CD1   aromatic      1.399 0.020     1.399
2R3   CE2     CZ    aromatic      1.405 0.020     1.405
2R3   CD1     CE1   aromatic      1.394 0.020     1.394
2R3   CZ      CE1   aromatic      1.398 0.020     1.398
2R3   CZ      OH    single        1.389 0.020     1.389
2R3   OH      CO    single        1.419 0.020     1.419
2R3   N       H61   single        0.890 0.020     1.040
2R3   CA      H62   single        0.970 0.020     1.090
2R3   CB      H63   single        0.970 0.020     1.090
2R3   OB      H64   single        0.850 0.020     0.980
2R3   CD2     H65   single        0.930 0.020     1.080
2R3   CD1     H66   single        0.930 0.020     1.080
2R3   CE1     H67   single        0.930 0.020     1.080
2R3   CO      H68   single        0.970 0.020     1.090
2R3   CO      H69   single        0.970 0.020     1.090
2R3   CO      H70   single        0.970 0.020     1.090
2R3   C       OXT   deloc         1.257 0.020     1.257
2R3   N       H2    single        0.890 0.020     1.040
2R3   CE2     H1    single        0.930 0.020     1.080
#
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
2R3   H2      N       H61         107.00 3.000
2R3   H2      N       CA          108.53 3.000
2R3   H61     N       CA          107.92 3.000
2R3   H62     CA      CB          107.97 3.000
2R3   H62     CA      C           108.34 3.000
2R3   CB      CA      C           106.84 3.000
2R3   H62     CA      N           107.26 3.000
2R3   CB      CA      N           112.92 3.000
2R3   C       CA      N           113.32 3.000
2R3   OXT     C       O           125.13 3.000
2R3   OXT     C       CA          118.16 3.000
2R3   O       C       CA          116.71 3.000
2R3   H63     CB      CG          108.57 3.000
2R3   H63     CB      OB          108.16 3.000
2R3   CG      CB      OB          108.76 3.000
2R3   H63     CB      CA          107.10 3.000
2R3   CG      CB      CA          112.13 3.000
2R3   OB      CB      CA          112.00 3.000
2R3   H64     OB      CB          106.40 3.000
2R3   CD1     CG      CD2         119.24 3.000
2R3   CD1     CG      CB          119.02 3.000
2R3   CD2     CG      CB          121.74 3.000
2R3   H65     CD2     CE2         120.27 3.000
2R3   H65     CD2     CG          118.95 3.000
2R3   CE2     CD2     CG          120.78 3.000
2R3   H66     CD1     CE1         119.65 3.000
2R3   H66     CD1     CG          119.49 3.000
2R3   CE1     CD1     CG          120.86 3.000
2R3   H1      CE2     CZ          119.61 3.000
2R3   H1      CE2     CD2         121.18 3.000
2R3   CZ      CE2     CD2         119.21 3.000
2R3   H67     CE1     CZ          121.20 3.000
2R3   H67     CE1     CD1         119.64 3.000
2R3   CZ      CE1     CD1         119.15 3.000
2R3   OH      CZ      CE1         124.30 3.000
2R3   OH      CZ      CE2         114.94 3.000
2R3   CE1     CZ      CE2         120.75 3.000
2R3   CO      OH      CZ          115.69 3.000
2R3   H70     CO      H69         110.21 3.000
2R3   H70     CO      H68         110.59 3.000
2R3   H69     CO      H68         110.42 3.000
2R3   H70     CO      OH          111.03 3.000
2R3   H69     CO      OH          110.64 3.000
2R3   H68     CO      OH          103.80 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
2R3 CONST_01       CZ      CE2     CD2     CG            0.08   0.0 0
2R3 CONST_02       CZ      CE1     CD1     CG           -0.01   0.0 0
2R3 CONST_03       CE1     CD1     CG      CD2           0.15   0.0 0
2R3 CONST_04       CE1     CZ      CE2     CD2           0.07   0.0 0
2R3 CONST_05       CE2     CD2     CG      CD1          -0.18   0.0 0
2R3 CONST_06       CE2     CZ      CE1     CD1          -0.10   0.0 0
2R3 CONST_07       CE2     CD2     CG      CB          179.54   0.0 0
2R3 CONST_08       CE1     CD1     CG      CB         -179.58   0.0 0
2R3 CONST_09       OH      CZ      CE2     CD2        -179.21   0.0 0
2R3 CONST_10       OH      CZ      CE1     CD1         179.10   0.0 0
2R3 CONST_11       H1      CE2     CD2     CG          179.94   0.0 0
2R3 CONST_12       H67     CE1     CD1     CG         -179.80   0.0 0
2R3 CONST_13       H66     CD1     CG      CD2        -179.41   0.0 0
2R3 CONST_14       H65     CD2     CG      CD1         179.68   0.0 0
2R3 Var_01         H68     CO      OH      CZ          175.64  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
2R3 chir_01   CA      C       CB      N     positiv
2R3 chir_02   CB      OB      CA      CG    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
2R3 plan-1     CB 0.020
2R3 plan-1     CG 0.020
2R3 plan-1    CD2 0.020
2R3 plan-1    CD1 0.020
2R3 plan-1    CE2 0.020
2R3 plan-1    CE1 0.020
2R3 plan-1     CZ 0.020
2R3 plan-1     OH 0.020
2R3 plan-1    H65 0.020
2R3 plan-1    H66 0.020
2R3 plan-1    H67 0.020
2R3 plan-1     H1 0.020
2R3 plan-2     CA 0.020
2R3 plan-2      C 0.020
2R3 plan-2      O 0.020
2R3 plan-2    OXT 0.020
