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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
NAK NAK 'AMINO-ACRYLATE ' non-polymer 11 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NAK
#
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
NAK OAD O OC -0.500 0.000 0.000 0.000
NAK CAF C C 0.000 -1.237 -0.187 0.000
NAK OAC O OC -0.500 -2.016 0.792 0.000
NAK CAG C C 0.000 -1.779 -1.566 0.000
NAK NAB N NH2 1.000 -0.981 -2.567 0.000
NAK HAB2 H H 0.000 -1.363 -3.492 0.000
NAK HAB1 H H 0.000 0.005 -2.402 0.000
NAK CAE C CH3 0.000 -3.269 -1.790 0.000
NAK HAE3 H H 0.000 -3.749 -0.988 -0.499
NAK HAE2 H H 0.000 -3.492 -2.698 -0.499
NAK HAE1 H H 0.000 -3.620 -1.843 0.998
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
NAK OAD n/a CAF START
NAK CAF OAD CAG .
NAK OAC CAF . .
NAK CAG CAF CAE .
NAK NAB CAG HAB1 .
NAK HAB2 NAB . .
NAK HAB1 NAB . .
NAK CAE CAG HAE1 .
NAK HAE3 CAE . .
NAK HAE2 CAE . .
NAK HAE1 CAE . 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
NAK OAC CAF deloc 1.250 0.020
NAK CAF OAD deloc 1.250 0.020
NAK CAG CAF single 1.460 0.020
NAK CAE CAG single 1.500 0.020
NAK NAB CAG double 1.332 0.020
NAK HAE1 CAE single 1.059 0.020
NAK HAE2 CAE single 1.059 0.020
NAK HAE3 CAE single 1.059 0.020
NAK HAB1 NAB single 1.010 0.020
NAK HAB2 NAB 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
NAK OAD CAF OAC 123.000 3.000
NAK OAD CAF CAG 120.000 3.000
NAK OAC CAF CAG 120.000 3.000
NAK CAF CAG NAB 120.000 3.000
NAK CAF CAG CAE 120.000 3.000
NAK NAB CAG CAE 120.000 3.000
NAK CAG NAB HAB2 120.000 3.000
NAK CAG NAB HAB1 120.000 3.000
NAK HAB2 NAB HAB1 120.000 3.000
NAK CAG CAE HAE3 109.470 3.000
NAK CAG CAE HAE2 109.470 3.000
NAK CAG CAE HAE1 109.470 3.000
NAK HAE3 CAE HAE2 109.470 3.000
NAK HAE3 CAE HAE1 109.470 3.000
NAK HAE2 CAE HAE1 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
NAK var_1 OAD CAF CAG CAE 180.000 20.000 1
NAK CONST_1 CAF CAG NAB HAB1 0.000 0.000 0
NAK var_2 CAF CAG CAE HAE1 -90.004 20.000 1
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
NAK plan-1 CAF 0.020
NAK plan-1 OAC 0.020
NAK plan-1 OAD 0.020
NAK plan-1 CAG 0.020
NAK plan-2 CAG 0.020
NAK plan-2 CAF 0.020
NAK plan-2 CAE 0.020
NAK plan-2 NAB 0.020
NAK plan-2 HAB1 0.020
NAK plan-2 HAB2 0.020
# ------------------------------------------------------
|
