# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 16:28:58 2019
#
#   Inital geometry file: a 63 line input string
#   Ligand name: O-butanoyl-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CCCC(=O)OC[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
432        432 'O-butanoyl-L-serine      ' ligand 24 12 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_432
#
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
432         C2     C   CH3    0  -0.208    5.1539   -0.5208    0.1675
432         C1     C   CH2    0  -0.158    3.8955    0.0684   -0.4144
432         CB     C   CH2    0  -0.003   -0.8618    0.8224    0.2703
432         CA     C   CH1    0  -0.153   -1.6479   -0.4843    0.3737
432         N      N   NH2    0  -0.337   -1.1376   -1.5361   -0.4913
432         C      C   C      0   0.314   -3.1621   -0.1306    0.1773
432         O      O   O      0  -0.571   -3.8586   -0.8953   -0.5459
432         OG     O   O2     0  -0.284    0.4977    0.6395    0.7140
432         C1A    C   C      0   0.316    1.4193    0.2206   -0.1908
432         OAC    O   O      0  -0.377    1.1694    0.2578   -1.3997
432         C2A    C   CH2    0  -0.163    2.6964   -0.2257    0.4601
432         H1     H   HCH3   0   0.071    5.0687   -1.6316    0.2483
432         H2     H   HCH3   0   0.065    6.0298   -0.2806   -0.4822
432         H3     H   HCH3   0   0.067    5.3479   -0.1101    1.1880
432         H4     H   HCH2   0   0.081    4.0119    1.1787   -0.5263
432         H5     H   HCH2   0   0.102    3.7127   -0.3475   -1.4414
432         H6     H   HCH2   0   0.093   -0.8755    1.2394   -0.7678
432         H7     H   HCH2   0   0.132   -1.2781    1.5658    1.0024
432         H8     H   HCH1   0   0.090   -1.5492   -0.8706    1.4303
432         H9     H   HNH2   0   0.151   -1.9008   -2.1652   -0.6850
432         H10    H   HNH2   0   0.125   -0.8550   -1.1350   -1.3685
432         H13    H   HCH2   0   0.117    2.6029   -1.3308    0.6390
432         H14    H   HCH2   0   0.105    2.8032    0.2736    1.4582
432         O1     O   OC    -1  -0.574   -3.5972    0.8918    0.7756
#
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
432   C       O     deloc         1.262 0.020     1.262
432   C       CA    single        1.567 0.020     1.567
432   N       CA    single        1.454 0.020     1.454
432   CA      CB    single        1.528 0.020     1.528
432   CB      OG    single        1.442 0.020     1.442
432   OAC     C1A   double        1.235 0.020     1.235
432   OG      C1A   single        1.358 0.020     1.358
432   C1A     C2A   single        1.501 0.020     1.501
432   C2A     C1    single        1.513 0.020     1.513
432   C1      C2    single        1.506 0.020     1.506
432   C2      H1    single        0.970 0.020     1.090
432   C2      H2    single        0.970 0.020     1.090
432   C2      H3    single        0.970 0.020     1.090
432   C1      H4    single        0.970 0.020     1.090
432   C1      H5    single        0.970 0.020     1.090
432   CB      H6    single        0.970 0.020     1.090
432   CB      H7    single        0.970 0.020     1.090
432   CA      H8    single        0.970 0.020     1.090
432   N       H9    single        0.890 0.020     1.040
432   N       H10   single        0.890 0.020     1.040
432   C2A     H13   single        0.970 0.020     1.090
432   C2A     H14   single        0.970 0.020     1.090
432   C       O1    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
432   H3      C2      H2          108.44 3.000
432   H3      C2      H1          108.23 3.000
432   H2      C2      H1          108.41 3.000
432   H3      C2      C1          110.74 3.000
432   H2      C2      C1          110.27 3.000
432   H1      C2      C1          110.68 3.000
432   H5      C1      H4          106.99 3.000
432   H5      C1      C2A         109.13 3.000
432   H4      C1      C2A         109.41 3.000
432   H5      C1      C2          110.14 3.000
432   H4      C1      C2          109.81 3.000
432   C2A     C1      C2          111.27 3.000
432   H7      CB      H6          110.71 3.000
432   H7      CB      OG          103.47 3.000
432   H6      CB      OG          110.14 3.000
432   H7      CB      CA          109.33 3.000
432   H6      CB      CA          112.03 3.000
432   OG      CB      CA          110.84 3.000
432   H8      CA      C           106.20 3.000
432   H8      CA      N           106.16 3.000
432   C       CA      N           115.32 3.000
432   H8      CA      CB          108.11 3.000
432   N       CA      CB          113.43 3.000
432   C       CA      CB          107.19 3.000
432   H10     N       H9          107.12 3.000
432   H10     N       CA          109.21 3.000
432   H9      N       CA          107.46 3.000
432   O1      C       O           124.90 3.000
432   O1      C       CA          117.16 3.000
432   O       C       CA          117.92 3.000
432   C1A     OG      CB          118.31 3.000
432   C2A     C1A     OAC         127.26 3.000
432   C2A     C1A     OG          112.35 3.000
432   OAC     C1A     OG          120.38 3.000
432   H14     C2A     H13         107.72 3.000
432   H14     C2A     C1A         109.55 3.000
432   H13     C2A     C1A         106.90 3.000
432   H14     C2A     C1          110.64 3.000
432   H13     C2A     C1          110.44 3.000
432   C1A     C2A     C1          111.45 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
432 Var_01         C1A     C2A     C1      C2         -173.47  30.0 1
432 Var_02         OAC     C1A     C2A     C1           31.33  30.0 1
432 Var_03         OAC     C1A     OG      CB           14.43  30.0 3
432 Var_04         H6      CB      OG      C1A         -37.21  30.0 1
432 Var_05         H1      C2      C1      C2A          60.92  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
432 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
432 plan-1     CA 0.020
432 plan-1      C 0.020
432 plan-1      O 0.020
432 plan-1     O1 0.020
432 plan-2     OG 0.020
432 plan-2    C1A 0.020
432 plan-2    OAC 0.020
432 plan-2    C2A 0.020
