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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
AYE AYE 'prop-2-en-1-amine ' non-polymer 11 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AYE
#
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
AYE N1 N NH2 0.000 0.000 0.000 0.000
AYE HN1 H H 0.000 0.806 0.108 -0.604
AYE HN1A H H 0.000 0.057 -0.623 0.798
AYE C1 C CH2 0.000 -1.239 0.739 -0.277
AYE H1 H H 0.000 -1.129 1.297 -1.209
AYE H1A H H 0.000 -1.439 1.434 0.541
AYE C2 C C1 0.000 -2.385 -0.233 -0.405
AYE H2 H H 0.000 -2.326 -1.045 -1.109
AYE C3 C C2 0.000 -3.452 -0.089 0.341
AYE H3A H H 0.000 -3.508 0.723 1.042
AYE H3 H H 0.000 -4.266 -0.784 0.247
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
AYE N1 n/a C1 START
AYE HN1 N1 . .
AYE HN1A N1 . .
AYE C1 N1 C2 .
AYE H1 C1 . .
AYE H1A C1 . .
AYE C2 C1 C3 .
AYE H2 C2 . .
AYE C3 C2 H3 .
AYE H3A C3 . .
AYE H3 C3 . 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
AYE C3 C2 double 1.320 0.020
AYE C2 C1 single 1.510 0.020
AYE C1 N1 single 1.450 0.020
AYE H2 C2 single 1.077 0.020
AYE H3 C3 single 1.077 0.020
AYE H3A C3 single 1.077 0.020
AYE H1 C1 single 1.092 0.020
AYE H1A C1 single 1.092 0.020
AYE HN1 N1 single 1.010 0.020
AYE HN1A N1 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
AYE HN1 N1 HN1A 120.000 3.000
AYE HN1 N1 C1 120.000 3.000
AYE HN1A N1 C1 120.000 3.000
AYE N1 C1 H1 109.470 3.000
AYE N1 C1 H1A 109.470 3.000
AYE N1 C1 C2 111.600 3.000
AYE H1 C1 H1A 107.900 3.000
AYE H1 C1 C2 109.470 3.000
AYE H1A C1 C2 109.470 3.000
AYE C1 C2 H2 120.000 3.000
AYE C1 C2 C3 120.000 3.000
AYE H2 C2 C3 120.000 3.000
AYE C2 C3 H3A 120.000 3.000
AYE C2 C3 H3 120.000 3.000
AYE H3A C3 H3 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
AYE var_1 HN1A N1 C1 C2 -56.022 20.000 1
AYE var_2 N1 C1 C2 C3 125.013 20.000 1
AYE CONST_1 C1 C2 C3 H3 -179.971 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
AYE plan-1 C2 0.020
AYE plan-1 C3 0.020
AYE plan-1 C1 0.020
AYE plan-1 H2 0.020
AYE plan-1 H3 0.020
AYE plan-1 H3A 0.020
AYE plan-2 N1 0.020
AYE plan-2 C1 0.020
AYE plan-2 HN1 0.020
AYE plan-2 HN1A 0.020
# ------------------------------------------------------
|
