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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
AEF AEF '4-(2-aminoethyl)phenol ' non-polymer 21 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AEF
#
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
AEF O10 O OH1 0.000 0.000 0.000 0.000
AEF HO10 H H 0.000 0.218 0.003 0.942
AEF C8 C CR6 0.000 -1.350 0.003 -0.150
AEF C6 C CR16 0.000 -2.044 -1.197 -0.223
AEF H6 H H 0.000 -1.509 -2.137 -0.160
AEF C3 C CR16 0.000 -3.417 -1.191 -0.377
AEF H3 H H 0.000 -3.959 -2.127 -0.435
AEF C1 C CR6 0.000 -4.100 0.008 -0.457
AEF C2 C CR16 0.000 -3.411 1.205 -0.385
AEF H2 H H 0.000 -3.948 2.143 -0.449
AEF C5 C CR16 0.000 -2.038 1.205 -0.231
AEF H5 H H 0.000 -1.499 2.143 -0.174
AEF C4 C CH2 0.000 -5.598 0.011 -0.625
AEF H4 H H 0.000 -5.903 -0.882 -1.175
AEF H4A H H 0.000 -5.900 0.901 -1.182
AEF C7 C CH2 0.000 -6.265 0.017 0.752
AEF H7 H H 0.000 -5.957 0.910 1.300
AEF H7A H H 0.000 -5.961 -0.873 1.307
AEF N9 N NH2 0.000 -7.725 0.020 0.588
AEF HN9A H H 0.000 -8.286 0.748 1.013
AEF HN9 H H 0.000 -8.180 -0.707 0.048
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
AEF O10 n/a C8 START
AEF HO10 O10 . .
AEF C8 O10 C6 .
AEF C6 C8 C3 .
AEF H6 C6 . .
AEF C3 C6 C1 .
AEF H3 C3 . .
AEF C1 C3 C4 .
AEF C2 C1 C5 .
AEF H2 C2 . .
AEF C5 C2 H5 .
AEF H5 C5 . .
AEF C4 C1 C7 .
AEF H4 C4 . .
AEF H4A C4 . .
AEF C7 C4 N9 .
AEF H7 C7 . .
AEF H7A C7 . .
AEF N9 C7 HN9 .
AEF HN9A N9 . .
AEF HN9 N9 . END
AEF C5 C8 . 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
AEF C7 C4 single 1.524 0.020
AEF C4 C1 single 1.511 0.020
AEF C5 C8 double 1.390 0.020
AEF C5 C2 single 1.390 0.020
AEF C6 C8 single 1.390 0.020
AEF C3 C6 double 1.390 0.020
AEF N9 C7 single 1.450 0.020
AEF C8 O10 single 1.362 0.020
AEF C1 C3 single 1.390 0.020
AEF C2 C1 double 1.390 0.020
AEF H4 C4 single 1.092 0.020
AEF H4A C4 single 1.092 0.020
AEF H5 C5 single 1.083 0.020
AEF H6 C6 single 1.083 0.020
AEF H7 C7 single 1.092 0.020
AEF H7A C7 single 1.092 0.020
AEF HO10 O10 single 0.967 0.020
AEF H3 C3 single 1.083 0.020
AEF H2 C2 single 1.083 0.020
AEF HN9 N9 single 1.010 0.020
AEF HN9A N9 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
AEF HO10 O10 C8 109.470 3.000
AEF O10 C8 C6 120.000 3.000
AEF O10 C8 C5 120.000 3.000
AEF C6 C8 C5 120.000 3.000
AEF C8 C6 H6 120.000 3.000
AEF C8 C6 C3 120.000 3.000
AEF H6 C6 C3 120.000 3.000
AEF C6 C3 H3 120.000 3.000
AEF C6 C3 C1 120.000 3.000
AEF H3 C3 C1 120.000 3.000
AEF C3 C1 C2 120.000 3.000
AEF C3 C1 C4 120.000 3.000
AEF C2 C1 C4 120.000 3.000
AEF C1 C2 H2 120.000 3.000
AEF C1 C2 C5 120.000 3.000
AEF H2 C2 C5 120.000 3.000
AEF C2 C5 H5 120.000 3.000
AEF C2 C5 C8 120.000 3.000
AEF H5 C5 C8 120.000 3.000
AEF C1 C4 H4 109.470 3.000
AEF C1 C4 H4A 109.470 3.000
AEF C1 C4 C7 109.470 3.000
AEF H4 C4 H4A 107.900 3.000
AEF H4 C4 C7 109.470 3.000
AEF H4A C4 C7 109.470 3.000
AEF C4 C7 H7 109.470 3.000
AEF C4 C7 H7A 109.470 3.000
AEF C4 C7 N9 109.470 3.000
AEF H7 C7 H7A 107.900 3.000
AEF H7 C7 N9 109.470 3.000
AEF H7A C7 N9 109.470 3.000
AEF C7 N9 HN9A 120.000 3.000
AEF C7 N9 HN9 120.000 3.000
AEF HN9A N9 HN9 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
AEF var_1 HO10 O10 C8 C6 -90.022 20.000 1
AEF CONST_1 O10 C8 C6 C3 180.000 0.000 0
AEF CONST_2 C8 C6 C3 C1 0.000 0.000 0
AEF CONST_3 C6 C3 C1 C4 180.000 0.000 0
AEF CONST_4 C3 C1 C2 C5 0.000 0.000 0
AEF CONST_5 C1 C2 C5 C8 0.000 0.000 0
AEF CONST_6 C2 C5 C8 O10 180.000 0.000 0
AEF var_2 C3 C1 C4 C7 90.047 20.000 2
AEF var_3 C1 C4 C7 N9 179.994 20.000 3
AEF var_4 C4 C7 N9 HN9 56.063 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
AEF plan-1 C5 0.020
AEF plan-1 C8 0.020
AEF plan-1 C2 0.020
AEF plan-1 H5 0.020
AEF plan-1 C6 0.020
AEF plan-1 C3 0.020
AEF plan-1 C1 0.020
AEF plan-1 H6 0.020
AEF plan-1 O10 0.020
AEF plan-1 H3 0.020
AEF plan-1 H2 0.020
AEF plan-1 C4 0.020
AEF plan-2 N9 0.020
AEF plan-2 C7 0.020
AEF plan-2 HN9 0.020
AEF plan-2 HN9A 0.020
# ------------------------------------------------------
|
