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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
CAS CAS 'S-(DIMETHYLARSENIC)CYSTEINE ' peptide 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CAS
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
CAS N N NH2 0.000 0.000 0.000 0.000
CAS HN1 H H 0.000 0.948 -0.235 0.270
CAS HN2 H H 0.000 -0.444 -0.512 -0.754
CAS CA C CH1 0.000 -0.724 1.073 0.694
CAS HA H H 0.000 -0.921 1.895 -0.008
CAS CB C CH2 0.000 -2.051 0.530 1.228
CAS HB2 H H 0.000 -2.588 1.328 1.745
CAS HB3 H H 0.000 -1.855 -0.286 1.926
CAS SG S S2 0.000 -3.054 -0.080 -0.153
CAS AS AS AS1 0.000 -4.867 -0.777 0.961
CAS CE2 C CH3 0.000 -4.343 -2.186 2.265
CAS HE23 H H 0.000 -5.201 -2.516 2.792
CAS HE22 H H 0.000 -3.911 -3.003 1.747
CAS HE21 H H 0.000 -3.639 -1.789 2.949
CAS CE1 C CH3 0.000 -6.191 -1.522 -0.324
CAS HE13 H H 0.000 -6.471 -0.773 -1.017
CAS HE12 H H 0.000 -5.760 -2.339 -0.842
CAS HE11 H H 0.000 -7.048 -1.852 0.204
CAS C C C 0.000 0.111 1.581 1.841
CAS O O OC -0.500 0.902 0.810 2.428
CAS OXT O OC -0.500 0.011 2.773 2.207
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
CAS N n/a CA START
CAS HN1 N . .
CAS HN2 N . .
CAS CA N C .
CAS HA CA . .
CAS CB CA SG .
CAS HB2 CB . .
CAS HB3 CB . .
CAS SG CB AS .
CAS AS SG CE1 .
CAS CE2 AS HE21 .
CAS HE23 CE2 . .
CAS HE22 CE2 . .
CAS HE21 CE2 . .
CAS CE1 AS HE11 .
CAS HE13 CE1 . .
CAS HE12 CE1 . .
CAS HE11 CE1 . .
CAS C CA . END
CAS O C . .
CAS OXT C . .
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
CAS CA N single 1.450 0.020
CAS CB CA single 1.524 0.020
CAS C CA single 1.500 0.020
CAS HA CA single 1.099 0.020
CAS SG CB single 1.762 0.020
CAS HB2 CB single 1.092 0.020
CAS HB3 CB single 1.092 0.020
CAS O C deloc 1.250 0.020
CAS OXT C deloc 1.250 0.020
CAS AS SG single 2.230 0.020
CAS CE1 AS single 1.992 0.020
CAS CE2 AS single 1.992 0.020
CAS HE11 CE1 single 1.059 0.020
CAS HE12 CE1 single 1.059 0.020
CAS HE13 CE1 single 1.059 0.020
CAS HE21 CE2 single 1.059 0.020
CAS HE22 CE2 single 1.059 0.020
CAS HE23 CE2 single 1.059 0.020
CAS HN1 N single 1.010 0.020
CAS HN2 N single 1.010 0.020
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
CAS HN1 N HN2 120.000 3.000
CAS HN1 N CA 120.000 3.000
CAS HN2 N CA 120.000 3.000
CAS N CA HA 109.470 3.000
CAS N CA CB 109.470 3.000
CAS N CA C 109.470 3.000
CAS HA CA CB 108.340 3.000
CAS HA CA C 108.810 3.000
CAS CB CA C 109.470 3.000
CAS CA CB HB2 109.470 3.000
CAS CA CB HB3 109.470 3.000
CAS CA CB SG 109.500 3.000
CAS HB2 CB HB3 107.900 3.000
CAS HB2 CB SG 109.500 3.000
CAS HB3 CB SG 109.500 3.000
CAS CB SG AS 100.012 3.000
CAS SG AS CE2 109.500 3.000
CAS SG AS CE1 109.500 3.000
CAS CE2 AS CE1 109.500 3.000
CAS AS CE2 HE23 109.500 3.000
CAS AS CE2 HE22 109.500 3.000
CAS AS CE2 HE21 109.500 3.000
CAS HE23 CE2 HE22 109.470 3.000
CAS HE23 CE2 HE21 109.470 3.000
CAS HE22 CE2 HE21 109.470 3.000
CAS AS CE1 HE13 109.500 3.000
CAS AS CE1 HE12 109.500 3.000
CAS AS CE1 HE11 109.500 3.000
CAS HE13 CE1 HE12 109.470 3.000
CAS HE13 CE1 HE11 109.470 3.000
CAS HE12 CE1 HE11 109.470 3.000
CAS CA C O 118.500 3.000
CAS CA C OXT 118.500 3.000
CAS O C OXT 123.000 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
CAS var_1 HN2 N CA C 175.000 20.000 1
CAS var_2 N CA CB SG -59.985 20.000 3
CAS var_3 CA CB SG AS -179.992 20.000 1
CAS var_4 CB SG AS CE1 179.981 20.000 1
CAS var_5 SG AS CE2 HE21 59.993 20.000 1
CAS var_6 SG AS CE1 HE11 179.989 20.000 1
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
CAS chir_01 CA N CB C negativ
CAS chir_02 AS SG CE2 CE1 both
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
CAS plan-1 N 0.020
CAS plan-1 CA 0.020
CAS plan-1 HN1 0.020
CAS plan-1 HN2 0.020
CAS plan-2 C 0.020
CAS plan-2 CA 0.020
CAS plan-2 O 0.020
CAS plan-2 OXT 0.020
# ------------------------------------------------------
|
