#
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
SER   SER       SERINE L-PEPTIDE 14 7 . 
#
data_comp_SER
_chem_comp.pdbx_type        HETAIN
#

loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
SER N   N   N NT3 1  88.341 -7.665 -9.954  88.341 -7.665 -9.954
SER CA  CA  C CH1 0  87.826 -7.247 -11.289 87.826 -7.247 -11.289
SER C   C   C C   0  88.551 -5.974 -11.756 88.551 -5.974 -11.756
SER O   O   O O   0  88.681 -5.042 -10.927 88.681 -5.042 -10.927
SER CB  CB  C CH2 0  86.322 -7.048 -11.278 86.322 -7.048 -11.278
SER OG  OG  O OH1 0  85.650 -8.248 -10.924 85.650 -8.248 -10.924
SER OXT OXT O OC  -1 88.961 -5.953 -12.938 88.961 -5.953 -12.938
SER H   H   H H   0  87.937 -8.421 -9.671  87.937 -8.421 -9.671
SER H2  H2  H H   0  88.213 -7.013 -9.344  88.213 -7.013 -9.344
SER H3  H3  H H   0  89.226 -7.826 -10.017 89.226 -7.826 -10.017
SER HA  HA  H H   0  88.035 -7.971 -11.933 88.035 -7.971 -11.933
SER HB3 HB3 H H   0  86.029 -6.760 -12.164 86.029 -6.760 -12.164
SER HB2 HB2 H H   0  86.094 -6.347 -10.639 86.094 -6.347 -10.639
SER HG  HG  H H   0  84.817 -8.102 -10.928 84.817 -8.102 -10.928

loop_
_chem_comp_acedrg.comp_id
_chem_comp_acedrg.atom_id
_chem_comp_acedrg.atom_type
SER N   N(CCCH)(H)3
SER CA  C(CHHO)(NH3)(COO)(H)
SER C   C(CCHN)(O)2
SER O   O(CCO)
SER CB  C(CCHN)(OH)(H)2
SER OG  O(CCHH)(H)
SER OXT O(CCO)
SER H   H(NCHH)
SER H2  H(NCHH)
SER H3  H(NCHH)
SER HA  H(CCCN)
SER HB3 H(CCHO)
SER HB2 H(CCHO)
SER HG  H(OC)

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.value_dist_nucleus
_chem_comp_bond.value_dist_nucleus_esd
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
SER N  CA  SINGLE n 1.487 0.0100 1.487 0.0100
SER CA C   SINGLE n 1.536 0.0100 1.536 0.0100
SER CA CB  SINGLE n 1.508 0.0190 1.508 0.0190
SER C  O   DOUBLE n 1.251 0.0183 1.251 0.0183
SER C  OXT SINGLE n 1.251 0.0183 1.251 0.0183
SER CB OG  SINGLE n 1.421 0.0108 1.421 0.0108
SER N  H   SINGLE n 1.018 0.0520 0.902 0.0102
SER N  H2  SINGLE n 1.018 0.0520 0.902 0.0102
SER N  H3  SINGLE n 1.018 0.0520 0.902 0.0102
SER CA HA  SINGLE n 1.092 0.0100 0.991 0.0200
SER CB HB3 SINGLE n 1.092 0.0100 0.976 0.0180
SER CB HB2 SINGLE n 1.092 0.0100 0.976 0.0180
SER OG HG  SINGLE n 0.972 0.0180 0.846 0.0200

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
SER CA  N  H   109.696 3.00
SER CA  N  H2  109.696 3.00
SER CA  N  H3  109.696 3.00
SER H   N  H2  109.032 3.00
SER H   N  H3  109.032 3.00
SER H2  N  H3  109.032 3.00
SER N   CA C   109.839 1.50
SER N   CA CB  111.152 1.50
SER N   CA HA  108.129 1.50
SER C   CA CB  111.300 1.50
SER C   CA HA  108.235 1.50
SER CB  CA HA  108.445 1.50
SER CA  C  O   117.199 1.50
SER CA  C  OXT 117.189 1.50
SER O   C  OXT 125.593 1.50
SER CA  CB OG  110.934 1.86
SER CA  CB HB3 109.238 1.50
SER CA  CB HB2 109.238 1.50
SER OG  CB HB3 109.353 1.50
SER OG  CB HB2 109.353 1.50
SER HB3 CB HB2 108.095 1.88
SER CB  OG HG  108.539 3.00

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
SER chi1      N  CA CB OG -60.000 10.0 3
SER hh1       CA CB OG HG 180.000 10.0 3
SER sp3_sp3_1 C  CA N  H  180.000 10.0 3
SER sp2_sp3_1 O  C  CA N  0.000   20.0 6

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
SER chir_1 CA N C CB positive

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
SER plan-1 C   0.020
SER plan-1 CA  0.020
SER plan-1 O   0.020
SER plan-1 OXT 0.020

loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
SER  SMILES            ACDLabs               10.04  "O=C(O)C(N)CO"
SER  SMILES_CANONICAL  CACTVS                3.341  "N[C@@H](CO)C(O)=O"
SER  SMILES            CACTVS                3.341  "N[CH](CO)C(O)=O"
SER  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "C([C@@H](C(=O)O)N)O"
SER  SMILES            "OpenEye OEToolkits"  1.5.0  "C(C(C(=O)O)N)O"
SER  InChI             InChI                 1.03   "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1"
SER  InChIKey          InChI                 1.03   MTCFGRXMJLQNBG-REOHCLBHSA-N

loop_
_acedrg_chem_comp_descriptor.comp_id
_acedrg_chem_comp_descriptor.program_name
_acedrg_chem_comp_descriptor.program_version
_acedrg_chem_comp_descriptor.type
SER     acedrg               293         "dictionary generator"                  
SER     acedrg_database      12          "data source"                           
SER     rdkit                2019.09.1   "Chemoinformatics tool"
SER servalcat 0.4.71 'optimization tool'
