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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
ROP ROP 'PROPIONAMIDE ' non-polymer 12 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ROP
#
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
ROP OD1 O O 0.000 0.000 0.000 0.000
ROP CG C C 0.000 -0.551 0.000 1.081
ROP ND2 N NH2 0.000 0.184 0.000 2.210
ROP HND2 H H 0.000 -0.270 0.000 3.115
ROP HND1 H H 0.000 1.196 0.000 2.161
ROP CB C CH2 0.000 -2.054 0.000 1.159
ROP HCB1 H H 0.000 -2.389 0.891 1.694
ROP HCB2 H H 0.000 -2.389 -0.891 1.694
ROP CA C CH3 0.000 -2.640 0.000 -0.253
ROP HCA3 H H 0.000 -2.316 0.865 -0.774
ROP HCA2 H H 0.000 -2.316 -0.865 -0.774
ROP HCA1 H H 0.000 -3.699 0.000 -0.200
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
ROP OD1 n/a CG START
ROP CG OD1 CB .
ROP ND2 CG HND1 .
ROP HND2 ND2 . .
ROP HND1 ND2 . .
ROP CB CG CA .
ROP HCB1 CB . .
ROP HCB2 CB . .
ROP CA CB HCA1 .
ROP HCA3 CA . .
ROP HCA2 CA . .
ROP HCA1 CA . 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
ROP CA CB single 1.513 0.020
ROP HCA1 CA single 1.059 0.020
ROP HCA2 CA single 1.059 0.020
ROP HCA3 CA single 1.059 0.020
ROP CB CG single 1.510 0.020
ROP HCB1 CB single 1.092 0.020
ROP HCB2 CB single 1.092 0.020
ROP CG OD1 double 1.220 0.020
ROP ND2 CG single 1.332 0.020
ROP HND1 ND2 single 1.010 0.020
ROP HND2 ND2 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
ROP OD1 CG ND2 123.000 3.000
ROP OD1 CG CB 120.500 3.000
ROP ND2 CG CB 116.500 3.000
ROP CG ND2 HND2 120.000 3.000
ROP CG ND2 HND1 120.000 3.000
ROP HND2 ND2 HND1 120.000 3.000
ROP CG CB HCB1 109.470 3.000
ROP CG CB HCB2 109.470 3.000
ROP CG CB CA 109.500 3.000
ROP HCB1 CB HCB2 107.900 3.000
ROP HCB1 CB CA 109.470 3.000
ROP HCB2 CB CA 109.470 3.000
ROP CB CA HCA3 109.470 3.000
ROP CB CA HCA2 109.470 3.000
ROP CB CA HCA1 109.470 3.000
ROP HCA3 CA HCA2 109.470 3.000
ROP HCA3 CA HCA1 109.470 3.000
ROP HCA2 CA HCA1 109.470 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
ROP CONST_1 OD1 CG ND2 HND1 0.000 0.000 0
ROP var_1 OD1 CG CB CA 0.000 20.000 3
ROP var_2 CG CB CA HCA1 180.000 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
ROP plan-1 CG 0.020
ROP plan-1 CB 0.020
ROP plan-1 OD1 0.020
ROP plan-1 ND2 0.020
ROP plan-1 HND2 0.020
ROP plan-1 HND1 0.020
ROP plan-2 ND2 0.020
ROP plan-2 CG 0.020
ROP plan-2 HND1 0.020
ROP plan-2 HND2 0.020
# ------------------------------------------------------
|
