# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 22 16:01:22 2016
#
#   Inital geometry file: a 79 line input string
#   Ligand name: 4-methoxy-L-tryptophan
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: COc1cccc2[nH]cc(C[C@H](N)C(O)=O)c12
#
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
0UO        0UO '4-methoxy-L-tryptophan   ' ligand 30 17 .
2016-04-22 2016-04-22
;
CIF prepared directly in eLBOW
;
#
data_comp_0UO
#
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
0UO         O3     O   O2     0    .      -0.6808    1.8261   -0.8068
0UO         C11    C   CR15   0    .      -0.4099   -2.4844   -0.1951
0UO         C13    C   CR5    0    .      -2.3608   -1.3508    0.0382
0UO         C14    C   C1     0    .      -3.6832   -0.9435    0.2759
0UO         C15    C   C1     0    .      -3.9714    0.4088    0.1773
0UO         C16    C   C1     0    .      -2.9920    1.3545   -0.1580
0UO         C17    C   C      0    .      -1.6760    0.9554   -0.4049
0UO         C18    C   CR5    0    .      -1.3266   -0.3996   -0.3004
0UO         C19    C   CH3    0    .      -0.8129    3.1649   -0.3432
0UO         C      C   C      0    .       3.5571   -0.0794    0.0007
0UO         CA     C   CH1    0    .       2.0808   -0.2938    0.4789
0UO         C10    C   CR5    0    .      -0.0907   -1.1529   -0.4382
0UO         N      N   NH2    0    .       1.5406    0.7870    1.2909
0UO         N6     N   NR15   0    .      -1.7968   -2.6332    0.0262
0UO         H7     H   HCR5   0    .       0.2443   -3.3570   -0.1967
0UO         H8     H   H      0    .      -4.4601   -1.6721    0.5368
0UO         H9     H   H      0    .      -4.9973    0.7571    0.3681
0UO         H10    H   H      0    .      -3.2678    2.4150   -0.2222
0UO         H11    H   HCH3   0    .       0.1980    3.6078   -0.5329
0UO         H12    H   HCH3   0    .      -1.5956    3.7008   -0.9342
0UO         H13    H   HCH3   0    .      -1.0593    3.1938    0.7452
0UO         H28    H   HCH1   0    .       2.0942   -1.2074    1.1426
0UO         H29    H   HCH2   0    .       1.1245    0.3072   -1.3925
0UO         H30    H   HCH2   0    .       1.8216   -1.3715   -1.3625
0UO         H35    H   HNH2   0    .       2.3207    1.2691    1.7106
0UO         H41    H   HNR5   0    .      -2.1754   -3.3793    0.5484
0UO         H2     H   HNH2   0    .       1.0772    1.4505    0.6942
0UO         C9     C   CH2    0    .       1.2389   -0.6171   -0.7640
0UO         O      O   O      0    .       4.1394    0.9977    0.3151
0UO         OXT    O   OC    -1    .       4.0905   -1.0123   -0.6619
#
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
0UO   O       C     deloc         1.264 0.020     1.264
0UO   C       CA    single        1.567 0.020     1.567
0UO   CA      C9    single        1.536 0.020     1.536
0UO   CA      N     single        1.456 0.020     1.456
0UO   C9      C10   single        1.470 0.020     1.470
0UO   C11     C10   aromatic      1.391 0.020     1.391
0UO   C11     N6    aromatic      1.412 0.020     1.412
0UO   C10     C18   aromatic      1.454 0.020     1.454
0UO   N6      C13   aromatic      1.401 0.020     1.401
0UO   C18     C13   aromatic      1.445 0.020     1.445
0UO   C18     C17   aromatic      1.403 0.020     1.403
0UO   C13     C14   aromatic      1.404 0.020     1.404
0UO   O3      C17   single        1.382 0.020     1.382
0UO   O3      C19   single        1.423 0.020     1.423
0UO   C17     C16   aromatic      1.397 0.020     1.397
0UO   C14     C15   aromatic      1.386 0.020     1.386
0UO   C16     C15   aromatic      1.402 0.020     1.402
0UO   C11     H7    single        0.930 0.020     1.080
0UO   C14     H8    single        0.930 0.020     1.080
0UO   C15     H9    single        0.930 0.020     1.080
0UO   C16     H10   single        0.930 0.020     1.080
0UO   C19     H11   single        0.970 0.020     1.090
0UO   C19     H12   single        0.970 0.020     1.090
0UO   C19     H13   single        0.970 0.020     1.090
0UO   CA      H28   single        0.970 0.020     1.090
0UO   C9      H29   single        0.970 0.020     1.090
0UO   C9      H30   single        0.970 0.020     1.090
0UO   N       H35   single        0.890 0.020     1.040
0UO   N6      H41   single        0.890 0.020     1.040
0UO   C       OXT   deloc         1.262 0.020     1.262
0UO   N       H2    single        0.890 0.020     1.040
#
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
0UO   C19     O3      C17         115.55 3.000
0UO   H7      C11     N6          120.33 3.000
0UO   H7      C11     C10         128.91 3.000
0UO   N6      C11     C10         110.72 3.000
0UO   N6      C13     C18         108.20 3.000
0UO   C18     C13     C14         121.51 3.000
0UO   N6      C13     C14         130.26 3.000
0UO   H8      C14     C15         121.19 3.000
0UO   H8      C14     C13         120.98 3.000
0UO   C15     C14     C13         117.83 3.000
0UO   H9      C15     C16         118.64 3.000
0UO   H9      C15     C14         119.37 3.000
0UO   C16     C15     C14         121.99 3.000
0UO   H10     C16     C17         120.15 3.000
0UO   H10     C16     C15         119.35 3.000
0UO   C17     C16     C15         120.50 3.000
0UO   C18     C17     C16         119.82 3.000
0UO   C16     C17     O3          123.34 3.000
0UO   C18     C17     O3          116.79 3.000
0UO   C10     C18     C17         134.82 3.000
0UO   C17     C18     C13         118.35 3.000
0UO   C10     C18     C13         106.82 3.000
0UO   H13     C19     H12         110.40 3.000
0UO   H13     C19     H11         110.75 3.000
0UO   H12     C19     H11         110.66 3.000
0UO   H13     C19     O3          111.26 3.000
0UO   H12     C19     O3          110.11 3.000
0UO   H11     C19     O3          103.48 3.000
0UO   OXT     C       O           124.44 3.000
0UO   OXT     C       CA          117.21 3.000
0UO   O       C       CA          118.35 3.000
0UO   H28     CA      N           106.10 3.000
0UO   H28     CA      C9          108.17 3.000
0UO   N       CA      C9          113.85 3.000
0UO   H28     CA      C           106.20 3.000
0UO   N       CA      C           114.73 3.000
0UO   C9      CA      C           107.36 3.000
0UO   C9      C10     C18         126.94 3.000
0UO   C18     C10     C11         106.52 3.000
0UO   C9      C10     C11         126.54 3.000
0UO   H2      N       H35         106.74 3.000
0UO   H2      N       CA          109.27 3.000
0UO   H35     N       CA          107.46 3.000
0UO   H41     N6      C13         122.24 3.000
0UO   H41     N6      C11         122.66 3.000
0UO   C13     N6      C11         107.47 3.000
0UO   H30     C9      H29         107.86 3.000
0UO   H30     C9      C10         109.98 3.000
0UO   H29     C9      C10         109.37 3.000
0UO   H30     C9      CA          106.72 3.000
0UO   H29     C9      CA          109.59 3.000
0UO   C10     C9      CA          113.16 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
0UO CONST_01       C13     C18     C10     C11           0.33   0.0 0
0UO CONST_02       C17     C18     C10     C11         179.34   0.0 0
0UO CONST_03       C18     C13     N6      C11           5.15   0.0 0
0UO CONST_04       C14     C13     N6      C11        -176.90   0.0 0
0UO CONST_05       C10     C11     N6      C13          -5.09   0.0 0
0UO CONST_06       C16     C17     C18     C13           1.21   0.0 0
0UO CONST_07       C16     C15     C14     C13           0.50   0.0 0
0UO CONST_08       C10     C18     C13     C14         178.42   0.0 0
0UO CONST_09       C17     C18     C13     C14          -0.79   0.0 0
0UO CONST_10       C17     C16     C15     C14          -0.07   0.0 0
0UO CONST_11       N6      C13     C14     C15        -177.78   0.0 0
0UO CONST_12       C18     C13     C14     C15          -0.06   0.0 0
0UO CONST_13       C18     C17     C16     C15          -0.81   0.0 0
0UO CONST_14       C10     C18     C17     C16        -177.72   0.0 0
0UO CONST_15       N6      C13     C18     C17         177.38   0.0 0
0UO CONST_16       N6      C11     C10     C18           2.90   0.0 0
0UO CONST_17       N6      C13     C18     C10          -3.42   0.0 0
0UO CONST_18       C10     C18     C17     O3            4.77   0.0 0
0UO CONST_19       C13     C18     C17     O3         -176.30   0.0 0
0UO CONST_20       C15     C16     C17     O3          176.53   0.0 0
0UO CONST_21       C9      C10     C18     C13        -179.41   0.0 0
0UO CONST_22       C9      C10     C18     C17          -0.39   0.0 0
0UO CONST_23       N6      C11     C10     C9         -177.37   0.0 0
0UO CONST_24       H7      C11     N6      C13         177.11   0.0 0
0UO CONST_25       H9      C15     C14     C13        -179.41   0.0 0
0UO CONST_26       H41     N6      C13     C14         -26.76   0.0 0
0UO CONST_27       H10     C16     C15     C14        -179.89   0.0 0
0UO CONST_28       H8      C14     C15     C16        -179.85   0.0 0
0UO Var_01         CA      C9      C10     C11         -86.26  30.0 3
0UO Var_02         H11     C19     O3      C17         165.11  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
0UO chir_01   CA      C       C9      N     positiv
#
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
0UO plan-1     O3 0.020
0UO plan-1    C11 0.020
0UO plan-1    C13 0.020
0UO plan-1    C14 0.020
0UO plan-1    C15 0.020
0UO plan-1    C16 0.020
0UO plan-1    C17 0.020
0UO plan-1    C18 0.020
0UO plan-1    C10 0.020
0UO plan-1     N6 0.020
0UO plan-1     H7 0.020
0UO plan-1     H8 0.020
0UO plan-1     H9 0.020
0UO plan-1    H10 0.020
0UO plan-1    H41 0.020
0UO plan-1     C9 0.020
0UO plan-2      C 0.020
0UO plan-2     CA 0.020
0UO plan-2      O 0.020
0UO plan-2    OXT 0.020
