# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 16:24:22 2019
#
#   Inital geometry file: a 96 line input string
#   Ligand name: (3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CC(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
1U8        1U8 '(3S)-3-amino-5-[(2,6-dimethylbenzoyl)oxy]-4-oxopentanoic acid' L-peptide 36 20 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_1U8
#
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
1U8         N      N   NH2    0  -0.334    3.5187   -2.2245    0.2723
1U8         CA     C   CH1    0  -0.079    3.0256   -0.8885   -0.0268
1U8         C      C   C      0   0.240    1.5007   -0.8446   -0.0321
1U8         O      O   O      0  -0.339    0.7935   -1.7550   -0.4795
1U8         CB     C   CH2    0  -0.262    3.5180   -0.2708   -1.3458
1U8         CG     C   C      0   0.332    3.9328    1.2047   -1.1922
1U8         OD1    O   O      0  -0.598    3.4256    1.8907   -0.2543
1U8         OD2    O   OC    -1  -0.556    4.7606    1.6587   -2.0277
1U8         C9     C   CH2    0  -0.096    0.9401    0.4354    0.5265
1U8         H1     H   HNH2   0   0.134    3.0609   -2.8982   -0.3132
1U8         H2     H   HNH2   0   0.138    4.5029   -2.2595    0.0837
1U8         H4     H   HCH1   0   0.145    3.3872   -0.2176    0.8152
1U8         H5     H   HCH2   0   0.079    4.4030   -0.8330   -1.7381
1U8         H6     H   HCH2   0   0.078    2.7180   -0.3221   -2.1260
1U8         H8     H   HCH2   0   0.127    1.0708    0.4527    1.6399
1U8         H9     H   HCH2   0   0.217    1.4750    1.3209    0.0545
1U8         O1     O   O2     0  -0.248   -0.4321    0.6099    0.1605
1U8         C2     C   C      0   0.350   -1.3926    0.1115    0.9905
1U8         O2     O   O      0  -0.357   -1.0720   -0.3354    2.0947
1U8         C1     C   CR6    0  -0.087   -2.7579    0.2114    0.4239
1U8         C3     C   CR6    0  -0.020   -3.4614    1.4230    0.4900
1U8         C4     C   CR16   0  -0.152   -4.7612    1.4821   -0.0263
1U8         C5     C   CR16   0  -0.114   -5.3406    0.3556   -0.6051
1U8         C6     C   CR16   0  -0.152   -4.6316   -0.8410   -0.6782
1U8         C7     C   CR6    0  -0.010   -3.3317   -0.9261   -0.1664
1U8         H10    H   HCR6   0   0.127   -5.3212    2.4271    0.0208
1U8         H11    H   HCR6   0   0.122   -6.3611    0.4128   -1.0111
1U8         H12    H   HCR6   0   0.128   -5.0892   -1.7253   -1.1447
1U8         C8     C   CH3    0  -0.208   -2.5699   -2.1941   -0.2421
1U8         C10    C   CH3    0  -0.195   -2.8400    2.6231    1.0974
1U8         H3     H   HCH3   0   0.138   -1.5100   -2.0000   -0.5603
1U8         H13    H   HCH3   0   0.097   -2.5390   -2.6779    0.7673
1U8         H14    H   HCH3   0   0.074   -3.0375   -2.9052   -0.9648
1U8         H15    H   HCH3   0   0.114   -1.7743    2.7190    0.7647
1U8         H16    H   HCH3   0   0.077   -3.3886    3.5523    0.8086
1U8         H17    H   HCH3   0   0.091   -2.8517    2.5365    2.2133
#
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
1U8   O       C     double        1.237 0.020     1.237
1U8   CB      CG    single        1.540 0.020     1.540
1U8   CB      CA    single        1.537 0.020     1.537
1U8   C       C9    single        1.505 0.020     1.505
1U8   C       CA    single        1.526 0.020     1.526
1U8   OD1     CG    deloc         1.268 0.020     1.268
1U8   CG      OD2   deloc         1.261 0.020     1.261
1U8   CA      N     single        1.455 0.020     1.455
1U8   N       H1    single        0.890 0.020     1.040
1U8   N       H2    single        0.890 0.020     1.040
1U8   CA      H4    single        0.970 0.020     1.090
1U8   CB      H5    single        0.970 0.020     1.090
1U8   CB      H6    single        0.970 0.020     1.090
1U8   C9      H8    single        0.970 0.020     1.090
1U8   C9      H9    single        0.970 0.020     1.090
1U8   C9      O1    single        1.431 0.020     1.431
1U8   O1      C2    single        1.364 0.020     1.364
1U8   C2      O2    double        1.234 0.020     1.234
1U8   C2      C1    single        1.482 0.020     1.482
1U8   C1      C3    aromatic      1.403 0.020     1.403
1U8   C3      C4    aromatic      1.400 0.020     1.400
1U8   C4      C5    aromatic      1.393 0.020     1.393
1U8   C5      C6    aromatic      1.393 0.020     1.393
1U8   C6      C7    aromatic      1.400 0.020     1.400
1U8   C7      C1    aromatic      1.404 0.020     1.404
1U8   C4      H10   single        0.930 0.020     1.080
1U8   C5      H11   single        0.930 0.020     1.080
1U8   C6      H12   single        0.930 0.020     1.080
1U8   C7      C8    single        1.481 0.020     1.481
1U8   C3      C10   single        1.482 0.020     1.482
1U8   C8      H3    single        0.970 0.020     1.090
1U8   C8      H13   single        0.970 0.020     1.090
1U8   C8      H14   single        0.970 0.020     1.090
1U8   C10     H15   single        0.970 0.020     1.090
1U8   C10     H16   single        0.970 0.020     1.090
1U8   C10     H17   single        0.970 0.020     1.090
#
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
1U8   H2      N       H1          108.34 3.000
1U8   H2      N       CA          109.03 3.000
1U8   H1      N       CA          109.99 3.000
1U8   H4      CA      CB          107.26 3.000
1U8   H4      CA      C           107.68 3.000
1U8   CB      CA      C           107.79 3.000
1U8   H4      CA      N           106.38 3.000
1U8   C       CA      N           111.46 3.000
1U8   CB      CA      N           115.90 3.000
1U8   C9      C       O           123.19 3.000
1U8   C9      C       CA          113.30 3.000
1U8   O       C       CA          123.49 3.000
1U8   H6      CB      H5          107.33 3.000
1U8   H6      CB      CG          107.83 3.000
1U8   H5      CB      CG          107.64 3.000
1U8   H6      CB      CA          110.54 3.000
1U8   H5      CB      CA          110.61 3.000
1U8   CG      CB      CA          112.68 3.000
1U8   OD2     CG      OD1         123.92 3.000
1U8   OD2     CG      CB          117.11 3.000
1U8   OD1     CG      CB          118.96 3.000
1U8   O1      C9      H9          104.48 3.000
1U8   O1      C9      H8          111.34 3.000
1U8   H9      C9      H8          110.20 3.000
1U8   O1      C9      C           111.47 3.000
1U8   H9      C9      C           109.45 3.000
1U8   H8      C9      C           109.78 3.000
1U8   C2      O1      C9          118.37 3.000
1U8   C1      C2      O2          127.31 3.000
1U8   C1      C2      O1          113.06 3.000
1U8   O2      C2      O1          119.61 3.000
1U8   C7      C1      C3          120.97 3.000
1U8   C7      C1      C2          118.86 3.000
1U8   C3      C1      C2          120.16 3.000
1U8   C10     C3      C4          120.42 3.000
1U8   C10     C3      C1          120.57 3.000
1U8   C4      C3      C1          119.00 3.000
1U8   H10     C4      C5          120.07 3.000
1U8   H10     C4      C3          119.57 3.000
1U8   C5      C4      C3          120.36 3.000
1U8   H11     C5      C6          119.84 3.000
1U8   H11     C5      C4          119.83 3.000
1U8   C6      C5      C4          120.33 3.000
1U8   H12     C6      C7          119.52 3.000
1U8   H12     C6      C5          120.09 3.000
1U8   C7      C6      C5          120.39 3.000
1U8   C8      C7      C6          120.74 3.000
1U8   C8      C7      C1          120.32 3.000
1U8   C6      C7      C1          118.94 3.000
1U8   H14     C8      H13         108.65 3.000
1U8   H14     C8      H3          108.77 3.000
1U8   H13     C8      H3          107.69 3.000
1U8   H14     C8      C7          111.28 3.000
1U8   H13     C8      C7          109.75 3.000
1U8   H3      C8      C7          110.60 3.000
1U8   H17     C10     H16         108.48 3.000
1U8   H17     C10     H15         108.21 3.000
1U8   H16     C10     H15         108.61 3.000
1U8   H17     C10     C3          109.98 3.000
1U8   H16     C10     C3          111.21 3.000
1U8   H15     C10     C3          110.27 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
1U8 CONST_01       C5      C4      C3      C1           -0.47   0.0 0
1U8 CONST_02       C5      C6      C7      C1            0.19   0.0 0
1U8 CONST_03       C6      C7      C1      C3           -0.78   0.0 0
1U8 CONST_04       C6      C5      C4      C3           -0.11   0.0 0
1U8 CONST_05       C7      C1      C3      C4            0.92   0.0 0
1U8 CONST_06       C7      C6      C5      C4            0.25   0.0 0
1U8 CONST_07       C4      C3      C1      C2         -178.59   0.0 0
1U8 CONST_08       C6      C7      C1      C2          178.73   0.0 0
1U8 CONST_09       C8      C7      C1      C3          179.31   0.0 0
1U8 CONST_10       C10     C3      C4      C5          179.56   0.0 0
1U8 CONST_11       C8      C7      C6      C5         -179.90   0.0 0
1U8 CONST_12       C10     C3      C1      C7         -179.11   0.0 0
1U8 CONST_13       H10     C4      C3      C1          179.99   0.0 0
1U8 CONST_14       H12     C6      C7      C1          179.85   0.0 0
1U8 CONST_15       H11     C5      C4      C3         -179.79   0.0 0
1U8 Var_01         C3      C1      C2      O1          -80.56  30.0 2
1U8 Var_02         H15     C10     C3      C1           42.72  30.0 2
1U8 Var_03         H3      C8      C7      C1          -43.72  30.0 2
1U8 Var_04         C1      C2      O1      C9         -173.08  30.0 3
1U8 Var_05         OD1     CG      CB      CA          -24.93  30.0 3
1U8 Var_06         O1      C9      C       CA          163.20  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
1U8 chir_01   CA      CB      C       N     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
1U8 plan-1     C2 0.020
1U8 plan-1     C1 0.020
1U8 plan-1     C3 0.020
1U8 plan-1     C4 0.020
1U8 plan-1     C5 0.020
1U8 plan-1     C6 0.020
1U8 plan-1     C7 0.020
1U8 plan-1    H10 0.020
1U8 plan-1    H11 0.020
1U8 plan-1    H12 0.020
1U8 plan-1     C8 0.020
1U8 plan-1    C10 0.020
1U8 plan-2     CA 0.020
1U8 plan-2      C 0.020
1U8 plan-2      O 0.020
1U8 plan-2     C9 0.020
1U8 plan-3     CB 0.020
1U8 plan-3     CG 0.020
1U8 plan-3    OD1 0.020
1U8 plan-3    OD2 0.020
1U8 plan-4     O1 0.020
1U8 plan-4     C2 0.020
1U8 plan-4     O2 0.020
1U8 plan-4     C1 0.020
