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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
MHA MHA '(CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHA
#
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
MHA O5 O O 0.000 0.000 0.000 0.000
MHA C6 C C 0.000 -0.156 -0.705 -0.975
MHA N2 N NH2 0.000 0.913 -1.250 -1.589
MHA HN22 H H 0.000 0.789 -1.839 -2.404
MHA HN21 H H 0.000 1.848 -1.073 -1.242
MHA C5 C CH2 0.000 -1.542 -0.970 -1.498
MHA HC51 H H 0.000 -1.741 -2.043 -1.473
MHA HC52 H H 0.000 -1.616 -0.611 -2.527
MHA N1 N NT 0.000 -2.524 -0.268 -0.661
MHA C1 C CH2 0.000 -3.848 -0.567 -1.224
MHA HC11 H H 0.000 -4.619 -0.313 -0.494
MHA HC12 H H 0.000 -3.910 -1.632 -1.460
MHA C2 C C 0.000 -4.055 0.240 -2.478
MHA O2 O OC -0.500 -3.141 0.979 -2.906
MHA O1 O OC -0.500 -5.143 0.174 -3.093
MHA C3 C CH2 0.000 -2.477 -0.898 0.663
MHA HC31 H H 0.000 -1.437 -1.085 0.939
MHA HC32 H H 0.000 -3.021 -1.845 0.635
MHA C4 C C 0.000 -3.111 0.017 1.679
MHA O3 O OC -0.500 -3.303 -0.382 2.848
MHA O4 O OC -0.500 -3.445 1.177 1.351
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
MHA O5 n/a C6 START
MHA C6 O5 C5 .
MHA N2 C6 HN21 .
MHA HN22 N2 . .
MHA HN21 N2 . .
MHA C5 C6 N1 .
MHA HC51 C5 . .
MHA HC52 C5 . .
MHA N1 C5 C3 .
MHA C1 N1 C2 .
MHA HC11 C1 . .
MHA HC12 C1 . .
MHA C2 C1 O1 .
MHA O2 C2 . .
MHA O1 C2 . .
MHA C3 N1 C4 .
MHA HC31 C3 . .
MHA HC32 C3 . .
MHA C4 C3 O4 .
MHA O3 C4 . .
MHA O4 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
MHA C1 N1 single 1.469 0.020
MHA C3 N1 single 1.469 0.020
MHA N1 C5 single 1.469 0.020
MHA C2 C1 single 1.510 0.020
MHA HC11 C1 single 1.092 0.020
MHA HC12 C1 single 1.092 0.020
MHA O1 C2 deloc 1.250 0.020
MHA O2 C2 deloc 1.250 0.020
MHA C4 C3 single 1.510 0.020
MHA HC31 C3 single 1.092 0.020
MHA HC32 C3 single 1.092 0.020
MHA O3 C4 deloc 1.250 0.020
MHA O4 C4 deloc 1.250 0.020
MHA C5 C6 single 1.510 0.020
MHA HC51 C5 single 1.092 0.020
MHA HC52 C5 single 1.092 0.020
MHA C6 O5 double 1.220 0.020
MHA N2 C6 single 1.332 0.020
MHA HN21 N2 single 1.010 0.020
MHA HN22 N2 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
MHA O5 C6 N2 123.000 3.000
MHA O5 C6 C5 120.500 3.000
MHA N2 C6 C5 116.500 3.000
MHA C6 N2 HN22 120.000 3.000
MHA C6 N2 HN21 120.000 3.000
MHA HN22 N2 HN21 120.000 3.000
MHA C6 C5 HC51 109.470 3.000
MHA C6 C5 HC52 109.470 3.000
MHA C6 C5 N1 109.500 3.000
MHA HC51 C5 HC52 107.900 3.000
MHA HC51 C5 N1 109.470 3.000
MHA HC52 C5 N1 109.470 3.000
MHA C5 N1 C1 109.470 3.000
MHA C5 N1 C3 109.470 3.000
MHA C1 N1 C3 109.470 3.000
MHA N1 C1 HC11 109.470 3.000
MHA N1 C1 HC12 109.470 3.000
MHA N1 C1 C2 109.500 3.000
MHA HC11 C1 HC12 107.900 3.000
MHA HC11 C1 C2 109.470 3.000
MHA HC12 C1 C2 109.470 3.000
MHA C1 C2 O2 118.500 3.000
MHA C1 C2 O1 118.500 3.000
MHA O2 C2 O1 123.000 3.000
MHA N1 C3 HC31 109.470 3.000
MHA N1 C3 HC32 109.470 3.000
MHA N1 C3 C4 109.500 3.000
MHA HC31 C3 HC32 107.900 3.000
MHA HC31 C3 C4 109.470 3.000
MHA HC32 C3 C4 109.470 3.000
MHA C3 C4 O3 118.500 3.000
MHA C3 C4 O4 118.500 3.000
MHA O3 C4 O4 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
MHA CONST_1 O5 C6 N2 HN21 0.000 0.000 0
MHA var_1 O5 C6 C5 N1 -0.066 20.000 3
MHA var_2 C6 C5 N1 C3 -66.205 20.000 1
MHA var_3 C5 N1 C1 C2 -75.755 20.000 1
MHA var_4 N1 C1 C2 O1 -177.334 20.000 3
MHA var_5 C5 N1 C3 C4 162.164 20.000 1
MHA var_6 N1 C3 C4 O4 -7.510 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
MHA chir_01 N1 C1 C3 C5 negativ
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
MHA plan-1 C2 0.020
MHA plan-1 C1 0.020
MHA plan-1 O1 0.020
MHA plan-1 O2 0.020
MHA plan-2 C4 0.020
MHA plan-2 C3 0.020
MHA plan-2 O3 0.020
MHA plan-2 O4 0.020
MHA plan-3 C6 0.020
MHA plan-3 C5 0.020
MHA plan-3 O5 0.020
MHA plan-3 N2 0.020
MHA plan-3 HN22 0.020
MHA plan-3 HN21 0.020
MHA plan-4 N2 0.020
MHA plan-4 C6 0.020
MHA plan-4 HN21 0.020
MHA plan-4 HN22 0.020
# ------------------------------------------------------
|
