# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 21:05:36 2016
#
#   Inital geometry file: a 58 line input string
#   Ligand name: O-(3-hydroxypropyl)-L-serine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](COCCCO)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
SRZ        SRZ 'O-(3-hydroxypropyl)-L-serine' L-peptide 23 11 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_SRZ
#
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
SRZ         CZ     C   CH2    0    .       4.2014    0.4916   -0.3742
SRZ         CE     C   CH2    0    .       2.9740   -0.1904    0.1996
SRZ         CD     C   CH2    0    .       1.7219    0.4021   -0.4232
SRZ         OG     O   O2     0    .       0.6109   -0.2374    0.1864
SRZ         CB     C   CH2    0    .      -0.6332    0.2371   -0.3448
SRZ         CA     C   CH1    0    .      -1.7757   -0.3892    0.4682
SRZ         C      C   C      0    .      -3.0777    0.2995   -0.0804
SRZ         O      O   O      0    .      -3.8000   -0.3475   -0.8885
SRZ         N      N   NH2    0    .      -1.8281   -1.8373    0.4616
SRZ         OH     O   OH1    0    .       5.3422   -0.1206    0.2106
SRZ         OXT    O   OC    -1    .      -3.2987    1.4788    0.3055
SRZ        HZ1C    H   HCH2   0    .       4.2382    0.3687   -1.4906
SRZ        HZ2C    H   HCH2   0    .       4.1935    1.5891   -0.1334
SRZ        HE1C    H   HCH2   0    .       3.0176   -1.2911   -0.0016
SRZ        HE2C    H   HCH2   0    .       2.9457   -0.0585    1.3114
SRZ         HH     H   HOH1   0    .       6.1094    0.3408   -0.1446
SRZ        HD1C    H   HCH2   0    .       1.6724    1.5099   -0.2407
SRZ        HD2C    H   HCH2   0    .       1.7065    0.2228   -1.5326
SRZ        HB1C    H   HCH2   0    .      -0.6881    1.3534   -0.2487
SRZ        HB2C    H   HCH2   0    .      -0.6961   -0.0508   -1.4274
SRZ         HA     H   HCH1   0    .      -1.6441   -0.0758    1.5431
SRZ         HN1    H   HNH2   0    .      -2.5930   -2.1338   -0.1220
SRZ         HN2    H   HNH2   0    .      -0.9805   -2.2095    0.0777
#
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
SRZ   CZ      CE    single        1.517 0.020     1.517
SRZ   CZ      OH    single        1.421 0.020     1.421
SRZ   CE      CD    single        1.519 0.020     1.519
SRZ   CD      OG    single        1.419 0.020     1.419
SRZ   OG      CB    single        1.434 0.020     1.434
SRZ   CB      CA    single        1.536 0.020     1.536
SRZ   CA      C     single        1.572 0.020     1.572
SRZ   CA      N     single        1.449 0.020     1.449
SRZ   C       O     deloc         1.262 0.020     1.262
SRZ   C       OXT   deloc         1.260 0.020     1.260
SRZ   CZ     HZ1C   single        0.970 0.020     1.090
SRZ   CZ     HZ2C   single        0.970 0.020     1.090
SRZ   CE     HE1C   single        0.970 0.020     1.090
SRZ   CE     HE2C   single        0.970 0.020     1.090
SRZ   OH      HH    single        0.850 0.020     0.980
SRZ   CD     HD1C   single        0.970 0.020     1.090
SRZ   CD     HD2C   single        0.970 0.020     1.090
SRZ   CB     HB1C   single        0.970 0.020     1.090
SRZ   CB     HB2C   single        0.970 0.020     1.090
SRZ   CA      HA    single        0.970 0.020     1.090
SRZ   N       HN1   single        0.890 0.020     1.040
SRZ   N       HN2   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
SRZ  HZ2C     CZ     HZ1C         108.66 3.000
SRZ  HZ2C     CZ      OH          109.78 3.000
SRZ  HZ1C     CZ      OH          109.61 3.000
SRZ  HZ2C     CZ      CE          110.63 3.000
SRZ  HZ1C     CZ      CE          110.68 3.000
SRZ   OH      CZ      CE          107.48 3.000
SRZ  HE2C     CE     HE1C         107.17 3.000
SRZ  HE2C     CE      CD          109.89 3.000
SRZ  HE1C     CE      CD          109.99 3.000
SRZ  HE2C     CE      CZ          110.06 3.000
SRZ  HE1C     CE      CZ          110.03 3.000
SRZ   CD      CE      CZ          109.67 3.000
SRZ  HD2C     CD     HD1C         108.47 3.000
SRZ  HD2C     CD      OG          109.96 3.000
SRZ  HD1C     CD      OG          109.87 3.000
SRZ  HD2C     CD      CE          110.72 3.000
SRZ  HD1C     CD      CE          110.75 3.000
SRZ   OG      CD      CE          107.06 3.000
SRZ   CB      OG      CD          111.78 3.000
SRZ  HB2C     CB     HB1C         109.59 3.000
SRZ  HB2C     CB      CA          111.37 3.000
SRZ  HB1C     CB      CA          108.91 3.000
SRZ  HB2C     CB      OG          108.74 3.000
SRZ  HB1C     CB      OG          109.88 3.000
SRZ   CA      CB      OG          108.33 3.000
SRZ   HA      CA      N           106.64 3.000
SRZ   HA      CA      C           107.92 3.000
SRZ   N       CA      C           113.97 3.000
SRZ   HA      CA      CB          107.73 3.000
SRZ   N       CA      CB          115.60 3.000
SRZ   C       CA      CB          104.64 3.000
SRZ   OXT     C       O           125.12 3.000
SRZ   OXT     C       CA          116.64 3.000
SRZ   O       C       CA          118.22 3.000
SRZ   HN2     N       HN1         108.12 3.000
SRZ   HN2     N       CA          110.02 3.000
SRZ   HN1     N       CA          108.93 3.000
SRZ   HH      OH      CZ          106.34 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
SRZ Var_01         OG      CD      CE      CZ         -177.86  30.0 3
SRZ Var_02         OH      CZ      CE      CD         -178.44  30.0 1
SRZ Var_03         CA      CB      OG      CD         -173.99  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
SRZ 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
SRZ plan-1     CA 0.020
SRZ plan-1      C 0.020
SRZ plan-1      O 0.020
SRZ plan-1    OXT 0.020
