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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
DHA DHA '2-AMINO-ACRYLIC ACID ' non-polymer 10 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHA
#
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
DHA OXT O OC -0.500 0.000 0.000 0.000
DHA C C C 0.000 -1.226 0.250 0.000
DHA O O OC -0.500 -2.056 -0.686 0.000
DHA CA C C 0.000 -1.692 1.650 0.000
DHA CB C C2 0.000 -3.001 1.916 0.000
DHA HB2 H H 0.000 -3.721 1.111 0.000
DHA HB1 H H 0.000 -3.349 2.939 0.000
DHA N N NH2 0.000 -0.764 2.696 0.000
DHA H2 H H 0.000 0.242 2.512 0.000
DHA H H H 0.000 -1.066 3.673 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
DHA OXT n/a C START
DHA C OXT CA .
DHA O C . .
DHA CA C N .
DHA CB CA HB1 .
DHA HB2 CB . .
DHA HB1 CB . .
DHA N CA H .
DHA H2 N . .
DHA H N . 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
DHA N CA single 1.332 0.020
DHA H N single 1.010 0.020
DHA H2 N single 1.010 0.020
DHA CB CA double 1.320 0.020
DHA CA C single 1.460 0.020
DHA HB1 CB single 1.077 0.020
DHA HB2 CB single 1.077 0.020
DHA O C deloc 1.250 0.020
DHA C OXT deloc 1.250 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
DHA OXT C O 123.000 3.000
DHA OXT C CA 120.000 3.000
DHA O C CA 120.000 3.000
DHA C CA CB 120.000 3.000
DHA C CA N 120.000 3.000
DHA CB CA N 120.000 3.000
DHA CA CB HB2 120.000 3.000
DHA CA CB HB1 120.000 3.000
DHA HB2 CB HB1 120.000 3.000
DHA CA N H2 120.000 3.000
DHA CA N H 120.000 3.000
DHA H2 N H 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
DHA var_1 OXT C CA N 0.000 20.000 1
DHA CONST_1 C CA CB HB1 180.000 0.000 0
DHA CONST_2 C CA N H 180.000 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
DHA plan-1 N 0.020
DHA plan-1 CA 0.020
DHA plan-1 H 0.020
DHA plan-1 H2 0.020
DHA plan-2 CA 0.020
DHA plan-2 N 0.020
DHA plan-2 CB 0.020
DHA plan-2 C 0.020
DHA plan-2 HB1 0.020
DHA plan-2 HB2 0.020
DHA plan-2 H2 0.020
DHA plan-2 H 0.020
DHA plan-3 C 0.020
DHA plan-3 CA 0.020
DHA plan-3 O 0.020
DHA plan-3 OXT 0.020
# ------------------------------------------------------
|
