# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:26:57 2016
#
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-methoxy-L-tyrosine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: COc1cc(C[C@H](N)C(O)=O)ccc1O
#
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
3YM        3YM '3-methoxy-L-tyrosine     ' L-peptide 27 15 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_3YM
#
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
3YM         CAN    C   CH3    0    .      -2.4567    2.6896   -0.5891
3YM         OAM    O   O2     0    .      -3.1136    1.5102   -0.1384
3YM         CAJ    C   CR6    0    .      -2.2751    0.4312    0.1193
3YM         CD2    C   CR16   0    .      -0.9061    0.5383    0.3616
3YM         CAK    C   CR6    0    .      -2.9091   -0.8291    0.1523
3YM         OAL    O   OH1    0    .      -4.2632   -0.9897   -0.0615
3YM         CAI    C   CR16   0    .      -2.1560   -1.9745    0.4317
3YM         CD1    C   CR16   0    .      -0.7886   -1.8574    0.6698
3YM         CG     C   CR6    0    .      -0.1527   -0.6111    0.6380
3YM         CB     C   CH2    0    .       1.3046   -0.4805    0.9066
3YM         CA     C   CH1    0    .       2.1071   -0.0854   -0.3395
3YM         C      C   C      0    .       3.4476    0.5742    0.1327
3YM         O      O   O      0    .       4.5275    0.1416   -0.3594
3YM         N      N   NH2    0    .       2.2720   -1.1797   -1.2865
3YM         H1     H   HCH3   0    .      -1.9036    3.1667    0.2568
3YM         H11    H   HCH3   0    .      -1.7584    2.4647   -1.4311
3YM         H3     H   HCH3   0    .      -3.2950    3.3474   -0.9305
3YM         H4     H   HCR6   0    .      -0.3994    1.5148    0.3337
3YM         H5     H   HOH1   0    .      -4.6150   -0.1319   -0.3403
3YM         H6     H   HCR6   0    .      -2.6550   -2.9525    0.4534
3YM         H7     H   HCR6   0    .      -0.1965   -2.7616    0.8743
3YM         H8     H   HCH2   0    .       1.4700    0.3328    1.6689
3YM         H9     H   HCH2   0    .       1.7048   -1.4350    1.3385
3YM         H10    H   HCH1   0    .       1.5357    0.7242   -0.8819
3YM         H      H   HNH2   0    .       2.9584   -0.8847   -1.9623
3YM         H2     H   HNH2   0    .       2.6774   -1.9617   -0.8021
3YM         OXT    O   OC    -1    .       3.3652    1.5207    0.9637
#
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
3YM   CAI     CD1   aromatic      1.393 0.020     1.393
3YM   CAI     CAK   aromatic      1.399 0.020     1.399
3YM   CD1     CG    aromatic      1.400 0.020     1.400
3YM   O       C     deloc         1.263 0.020     1.263
3YM   CA      C     single        1.567 0.020     1.567
3YM   CA      N     single        1.457 0.020     1.457
3YM   CA      CB    single        1.534 0.020     1.534
3YM   OAL     CAK   single        1.380 0.020     1.380
3YM   CAK     CAJ   aromatic      1.411 0.020     1.411
3YM   CG      CB    single        1.488 0.020     1.488
3YM   CG      CD2   aromatic      1.402 0.020     1.402
3YM   CAJ     CD2   aromatic      1.394 0.020     1.394
3YM   CAJ     OAM   single        1.391 0.020     1.391
3YM   OAM     CAN   single        1.423 0.020     1.423
3YM   CAN     H1    single        0.970 0.020     1.090
3YM   CAN     H11   single        0.970 0.020     1.090
3YM   CAN     H3    single        0.970 0.020     1.090
3YM   CD2     H4    single        0.930 0.020     1.080
3YM   OAL     H5    single        0.850 0.020     0.980
3YM   CAI     H6    single        0.930 0.020     1.080
3YM   CD1     H7    single        0.930 0.020     1.080
3YM   CB      H8    single        0.970 0.020     1.090
3YM   CB      H9    single        0.970 0.020     1.090
3YM   CA      H10   single        0.970 0.020     1.090
3YM   N       H     single        0.860 0.020     1.020
3YM   N       H2    single        0.890 0.020     1.040
3YM   C       OXT   deloc         1.262 0.020     1.262
#
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
3YM   H3      CAN     H11         110.91 3.000
3YM   H3      CAN     H1          110.53 3.000
3YM   H11     CAN     H1          110.32 3.000
3YM   H3      CAN     OAM         103.76 3.000
3YM   H11     CAN     OAM         111.13 3.000
3YM   H1      CAN     OAM         110.03 3.000
3YM   CAJ     OAM     CAN         115.04 3.000
3YM   CAK     CAJ     CD2         120.37 3.000
3YM   CD2     CAJ     OAM         124.38 3.000
3YM   CAK     CAJ     OAM         115.24 3.000
3YM   H4      CD2     CG          119.02 3.000
3YM   H4      CD2     CAJ         121.05 3.000
3YM   CG      CD2     CAJ         119.93 3.000
3YM   CAI     CAK     OAL         117.63 3.000
3YM   OAL     CAK     CAJ         122.76 3.000
3YM   CAI     CAK     CAJ         119.60 3.000
3YM   H5      OAL     CAK         107.34 3.000
3YM   H6      CAI     CD1         121.17 3.000
3YM   H6      CAI     CAK         119.24 3.000
3YM   CD1     CAI     CAK         119.59 3.000
3YM   H7      CD1     CG          119.45 3.000
3YM   H7      CD1     CAI         119.41 3.000
3YM   CG      CD1     CAI         121.13 3.000
3YM   CB      CG      CD1         121.28 3.000
3YM   CB      CG      CD2         119.35 3.000
3YM   CD1     CG      CD2         119.37 3.000
3YM   H9      CB      H8          107.54 3.000
3YM   H9      CB      CA          110.21 3.000
3YM   H8      CB      CA          106.67 3.000
3YM   H9      CB      CG          110.15 3.000
3YM   H8      CB      CG          109.22 3.000
3YM   CA      CB      CG          112.86 3.000
3YM   H10     CA      N           106.47 3.000
3YM   H10     CA      C           106.00 3.000
3YM   N       CA      C           114.54 3.000
3YM   H10     CA      CB          108.06 3.000
3YM   N       CA      CB          113.20 3.000
3YM   C       CA      CB          108.13 3.000
3YM   OXT     C       O           124.69 3.000
3YM   OXT     C       CA          117.28 3.000
3YM   O       C       CA          118.02 3.000
3YM   H2      N       H           106.05 3.000
3YM   H2      N       CA          108.47 3.000
3YM   H       N       CA          107.06 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
3YM CONST_01       CD1     CAI     CAK     CAJ          -0.20   0.0 0
3YM CONST_02       CD1     CG      CD2     CAJ          -0.13   0.0 0
3YM CONST_03       CAI     CD1     CG      CD2           0.00   0.0 0
3YM CONST_04       CAI     CAK     CAJ     CD2           0.07   0.0 0
3YM CONST_05       CG      CD1     CAI     CAK           0.16   0.0 0
3YM CONST_06       CG      CD2     CAJ     CAK           0.09   0.0 0
3YM CONST_07       CAI     CAK     CAJ     OAM        -178.68   0.0 0
3YM CONST_08       CG      CD2     CAJ     OAM         178.72   0.0 0
3YM CONST_09       CB      CG      CD2     CAJ        -179.46   0.0 0
3YM CONST_10       OAL     CAK     CAJ     CD2         179.07   0.0 0
3YM CONST_11       CD1     CAI     CAK     OAL        -179.25   0.0 0
3YM CONST_12       CB      CG      CD1     CAI         179.32   0.0 0
3YM CONST_13       H6      CAI     CAK     CAJ        -179.85   0.0 0
3YM CONST_14       H7      CD1     CG      CD2         179.25   0.0 0
3YM CONST_15       H4      CD2     CAJ     CAK         179.69   0.0 0
3YM Var_01         CAK     CAJ     OAM     CAN        -160.89  30.0 3
3YM Var_02         CA      CB      CG      CD2         -69.55  30.0 2
3YM Var_03         H1      CAN     OAM     CAJ         -72.75  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
3YM chir_01   CA      C       N       CB    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
3YM plan-1    OAM 0.020
3YM plan-1    CAJ 0.020
3YM plan-1    CD2 0.020
3YM plan-1    CAK 0.020
3YM plan-1    OAL 0.020
3YM plan-1    CAI 0.020
3YM plan-1    CD1 0.020
3YM plan-1     CG 0.020
3YM plan-1     CB 0.020
3YM plan-1     H4 0.020
3YM plan-1     H6 0.020
3YM plan-1     H7 0.020
3YM plan-2     CA 0.020
3YM plan-2      C 0.020
3YM plan-2      O 0.020
3YM plan-2    OXT 0.020
