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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
CMS CMS 'CARBAMOYL SARCOSINE ' non-polymer 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMS
#
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
CMS O3 O O 0.000 0.000 0.000 0.000
CMS C1 C C 0.000 -1.185 0.259 -0.074
CMS N1 N NH2 0.000 -1.935 0.308 1.045
CMS HN12 H H 0.000 -2.924 0.524 0.988
CMS HN11 H H 0.000 -1.516 0.129 1.950
CMS N3 N N 0.000 -1.749 0.499 -1.273
CMS C2 C CH3 0.000 -0.964 0.329 -2.498
CMS H23 H H 0.000 -1.372 -0.462 -3.074
CMS H22 H H 0.000 -0.990 1.225 -3.064
CMS H21 H H 0.000 0.040 0.100 -2.248
CMS C3 C CH2 0.000 -3.145 0.932 -1.353
CMS H31 H H 0.000 -3.280 1.563 -2.233
CMS H32 H H 0.000 -3.402 1.499 -0.456
CMS C4 C C 0.000 -4.039 -0.277 -1.457
CMS O1 O OC -0.500 -3.542 -1.424 -1.464
CMS O2 O OC -0.500 -5.280 -0.133 -1.537
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
CMS O3 n/a C1 START
CMS C1 O3 N3 .
CMS N1 C1 HN11 .
CMS HN12 N1 . .
CMS HN11 N1 . .
CMS N3 C1 C3 .
CMS C2 N3 H21 .
CMS H23 C2 . .
CMS H22 C2 . .
CMS H21 C2 . .
CMS C3 N3 C4 .
CMS H31 C3 . .
CMS H32 C3 . .
CMS C4 C3 O2 .
CMS O1 C4 . .
CMS O2 C4 . END
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
CMS N1 C1 single 1.332 0.020
CMS N3 C1 single 1.330 0.020
CMS C1 O3 double 1.220 0.020
CMS C2 N3 single 1.455 0.020
CMS H21 C2 single 1.059 0.020
CMS H22 C2 single 1.059 0.020
CMS H23 C2 single 1.059 0.020
CMS C4 C3 single 1.510 0.020
CMS C3 N3 single 1.455 0.020
CMS H31 C3 single 1.092 0.020
CMS H32 C3 single 1.092 0.020
CMS O1 C4 deloc 1.250 0.020
CMS O2 C4 deloc 1.250 0.020
CMS HN11 N1 single 1.010 0.020
CMS HN12 N1 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
CMS O3 C1 N1 123.000 3.000
CMS O3 C1 N3 123.000 3.000
CMS N1 C1 N3 120.000 3.000
CMS C1 N1 HN12 120.000 3.000
CMS C1 N1 HN11 120.000 3.000
CMS HN12 N1 HN11 120.000 3.000
CMS C1 N3 C2 127.000 3.000
CMS C1 N3 C3 127.000 3.000
CMS C2 N3 C3 120.000 3.000
CMS N3 C2 H23 109.470 3.000
CMS N3 C2 H22 109.470 3.000
CMS N3 C2 H21 109.470 3.000
CMS H23 C2 H22 109.470 3.000
CMS H23 C2 H21 109.470 3.000
CMS H22 C2 H21 109.470 3.000
CMS N3 C3 H31 109.470 3.000
CMS N3 C3 H32 109.470 3.000
CMS N3 C3 C4 109.500 3.000
CMS H31 C3 H32 107.900 3.000
CMS H31 C3 C4 109.470 3.000
CMS H32 C3 C4 109.470 3.000
CMS C3 C4 O1 118.500 3.000
CMS C3 C4 O2 118.500 3.000
CMS O1 C4 O2 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
CMS CONST_1 O3 C1 N1 HN11 0.000 0.000 0
CMS CONST_2 O3 C1 N3 C3 180.000 0.000 0
CMS var_1 C1 N3 C2 H21 -5.020 20.000 1
CMS var_2 C1 N3 C3 C4 -90.075 20.000 1
CMS var_3 N3 C3 C4 O2 -179.985 20.000 3
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
CMS plan-1 C1 0.020
CMS plan-1 N1 0.020
CMS plan-1 N3 0.020
CMS plan-1 O3 0.020
CMS plan-1 HN12 0.020
CMS plan-1 HN11 0.020
CMS plan-2 C4 0.020
CMS plan-2 C3 0.020
CMS plan-2 O1 0.020
CMS plan-2 O2 0.020
CMS plan-3 N1 0.020
CMS plan-3 C1 0.020
CMS plan-3 HN11 0.020
CMS plan-3 HN12 0.020
CMS plan-4 N3 0.020
CMS plan-4 C1 0.020
CMS plan-4 C2 0.020
CMS plan-4 C3 0.020
# ------------------------------------------------------
|
