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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
CG CG '4-AMIDINOINDAN-1-ONE-2'-AMIDINOHYDRA' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CG
#
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
CG N16 N N 0.000 0.000 0.000 0.000
CG H161 H H 0.000 0.000 0.000 0.000
CG C15 C C 0.000 0.000 0.000 0.000
CG N17 N NH2 0.000 0.000 0.000 0.000
CG H172 H H 0.000 0.000 0.000 0.000
CG H171 H H 0.000 0.000 0.000 0.000
CG N14 N NH1 0.000 0.000 0.000 0.000
CG H141 H H 0.000 0.000 0.000 0.000
CG N13 N N 0.000 0.000 0.000 0.000
CG C12 C C 0.000 0.000 0.000 0.000
CG C2 C CR6 0.000 0.000 0.000 0.000
CG C11 C CH2 0.000 0.000 0.000 0.000
CG H111 H H 0.000 0.000 0.000 0.000
CG H112 H H 0.000 0.000 0.000 0.000
CG C10 C CH2 0.000 0.000 0.000 0.000
CG H101 H H 0.000 0.000 0.000 0.000
CG H102 H H 0.000 0.000 0.000 0.000
CG C3 C CR6 0.000 0.000 0.000 0.000
CG C4 C CR6 0.000 0.000 0.000 0.000
CG C5 C C 0.000 0.000 0.000 0.000
CG N7 N NH2 0.000 0.000 0.000 0.000
CG HN72 H H 0.000 0.000 0.000 0.000
CG HN71 H H 0.000 0.000 0.000 0.000
CG N6 N N 0.000 0.000 0.000 0.000
CG HN61 H H 0.000 0.000 0.000 0.000
CG C8 C CR16 0.000 0.000 0.000 0.000
CG H81 H H 0.000 0.000 0.000 0.000
CG C9 C CR16 0.000 0.000 0.000 0.000
CG H91 H H 0.000 0.000 0.000 0.000
CG C1 C CR16 0.000 0.000 0.000 0.000
CG H11 H H 0.000 0.000 0.000 0.000
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
CG N16 n/a C15 START
CG H161 N16 . .
CG C15 N16 N14 .
CG N17 C15 H171 .
CG H172 N17 . .
CG H171 N17 . .
CG N14 C15 N13 .
CG H141 N14 . .
CG N13 N14 C12 .
CG C12 N13 C11 .
CG C2 C12 . .
CG C11 C12 C10 .
CG H111 C11 . .
CG H112 C11 . .
CG C10 C11 C3 .
CG H101 C10 . .
CG H102 C10 . .
CG C3 C10 C4 .
CG C4 C3 C8 .
CG C5 C4 N6 .
CG N7 C5 HN71 .
CG HN72 N7 . .
CG HN71 N7 . .
CG N6 C5 HN61 .
CG HN61 N6 . .
CG C8 C4 C9 .
CG H81 C8 . .
CG C9 C8 C1 .
CG H91 C9 . .
CG C1 C9 H11 .
CG H11 C1 . END
CG C1 C2 . ADD
CG C2 C3 . ADD
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
CG C1 C2 double 1.390 0.020
CG C1 C9 single 1.390 0.020
CG H11 C1 single 1.083 0.020
CG C2 C3 single 1.487 0.020
CG C2 C12 single 1.500 0.020
CG C4 C3 double 1.487 0.020
CG C3 C10 single 1.511 0.020
CG C5 C4 single 1.500 0.020
CG C8 C4 single 1.390 0.020
CG N6 C5 double 1.260 0.020
CG N7 C5 single 1.332 0.020
CG HN61 N6 single 0.954 0.020
CG HN71 N7 single 1.010 0.020
CG HN72 N7 single 1.010 0.020
CG C9 C8 double 1.390 0.020
CG H81 C8 single 1.083 0.020
CG H91 C9 single 1.083 0.020
CG C10 C11 single 1.524 0.020
CG H101 C10 single 1.092 0.020
CG H102 C10 single 1.092 0.020
CG C11 C12 single 1.510 0.020
CG H111 C11 single 1.092 0.020
CG H112 C11 single 1.092 0.020
CG C12 N13 double 1.260 0.020
CG N13 N14 single 1.320 0.020
CG N14 C15 single 1.330 0.020
CG H141 N14 single 1.010 0.020
CG C15 N16 double 1.260 0.020
CG N17 C15 single 1.332 0.020
CG H161 N16 single 0.954 0.020
CG H171 N17 single 1.010 0.020
CG H172 N17 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
CG H161 N16 C15 120.000 3.000
CG N16 C15 N17 120.000 3.000
CG N16 C15 N14 120.000 3.000
CG N17 C15 N14 120.000 3.000
CG C15 N17 H172 120.000 3.000
CG C15 N17 H171 120.000 3.000
CG H172 N17 H171 120.000 3.000
CG C15 N14 H141 120.000 3.000
CG C15 N14 N13 120.000 3.000
CG H141 N14 N13 120.000 3.000
CG N14 N13 C12 120.000 3.000
CG N13 C12 C2 120.000 3.000
CG N13 C12 C11 116.500 3.000
CG C2 C12 C11 120.000 3.000
CG C12 C2 C1 120.000 3.000
CG C12 C2 C3 120.000 3.000
CG C1 C2 C3 120.000 3.000
CG C12 C11 H111 109.470 3.000
CG C12 C11 H112 109.470 3.000
CG C12 C11 C10 109.470 3.000
CG H111 C11 H112 107.900 3.000
CG H111 C11 C10 109.470 3.000
CG H112 C11 C10 109.470 3.000
CG C11 C10 H101 109.470 3.000
CG C11 C10 H102 109.470 3.000
CG C11 C10 C3 109.470 3.000
CG H101 C10 H102 107.900 3.000
CG H101 C10 C3 109.470 3.000
CG H102 C10 C3 109.470 3.000
CG C10 C3 C4 120.000 3.000
CG C10 C3 C2 120.000 3.000
CG C4 C3 C2 120.000 3.000
CG C3 C4 C5 120.000 3.000
CG C3 C4 C8 120.000 3.000
CG C5 C4 C8 120.000 3.000
CG C4 C5 N7 120.000 3.000
CG C4 C5 N6 120.000 3.000
CG N7 C5 N6 120.000 3.000
CG C5 N7 HN72 120.000 3.000
CG C5 N7 HN71 120.000 3.000
CG HN72 N7 HN71 120.000 3.000
CG C5 N6 HN61 120.000 3.000
CG C4 C8 H81 120.000 3.000
CG C4 C8 C9 120.000 3.000
CG H81 C8 C9 120.000 3.000
CG C8 C9 H91 120.000 3.000
CG C8 C9 C1 120.000 3.000
CG H91 C9 C1 120.000 3.000
CG C9 C1 H11 120.000 3.000
CG C9 C1 C2 120.000 3.000
CG H11 C1 C2 120.000 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
CG CONST_1 H161 N16 C15 N14 0.000 0.000 0
CG CONST_2 N16 C15 N17 H171 0.000 0.000 0
CG CONST_3 N16 C15 N14 N13 0.000 0.000 0
CG var_1 C15 N14 N13 C12 0.000 20.000 1
CG CONST_4 N14 N13 C12 C11 0.000 0.000 0
CG var_2 N13 C12 C2 C1 0.000 20.000 1
CG CONST_5 C12 C2 C3 C10 0.000 0.000 0
CG var_3 N13 C12 C11 C10 0.000 20.000 3
CG var_4 C12 C11 C10 C3 0.000 20.000 3
CG var_5 C11 C10 C3 C4 0.000 20.000 2
CG CONST_6 C10 C3 C4 C8 0.000 0.000 0
CG var_6 C3 C4 C5 N6 0.000 20.000 1
CG CONST_7 C4 C5 N7 HN71 0.000 0.000 0
CG CONST_8 C4 C5 N6 HN61 0.000 0.000 0
CG CONST_9 C3 C4 C8 C9 0.000 0.000 0
CG CONST_10 C4 C8 C9 C1 0.000 0.000 0
CG CONST_11 C8 C9 C1 C2 0.000 0.000 0
CG CONST_12 C9 C1 C2 C12 0.000 0.000 0
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
CG plan-1 C1 0.020
CG plan-1 C2 0.020
CG plan-1 C9 0.020
CG plan-1 H11 0.020
CG plan-1 C3 0.020
CG plan-1 C4 0.020
CG plan-1 C8 0.020
CG plan-1 C12 0.020
CG plan-1 C10 0.020
CG plan-1 C5 0.020
CG plan-1 H81 0.020
CG plan-1 H91 0.020
CG plan-2 C5 0.020
CG plan-2 C4 0.020
CG plan-2 N6 0.020
CG plan-2 N7 0.020
CG plan-2 HN61 0.020
CG plan-2 HN72 0.020
CG plan-2 HN71 0.020
CG plan-3 N7 0.020
CG plan-3 C5 0.020
CG plan-3 HN71 0.020
CG plan-3 HN72 0.020
CG plan-4 C12 0.020
CG plan-4 C2 0.020
CG plan-4 C11 0.020
CG plan-4 N13 0.020
CG plan-4 N14 0.020
CG plan-4 H141 0.020
CG plan-5 N14 0.020
CG plan-5 N13 0.020
CG plan-5 C15 0.020
CG plan-5 H141 0.020
CG plan-6 C15 0.020
CG plan-6 N14 0.020
CG plan-6 N16 0.020
CG plan-6 N17 0.020
CG plan-6 H161 0.020
CG plan-6 H141 0.020
CG plan-6 H172 0.020
CG plan-6 H171 0.020
CG plan-7 N17 0.020
CG plan-7 C15 0.020
CG plan-7 H171 0.020
CG plan-7 H172 0.020
# ------------------------------------------------------
|
