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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
ASE ASE 'N-ACETYL SEROTONIN ' non-polymer 30 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ASE
#
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
ASE O16 O O 0.000 0.000 0.000 0.000
ASE C14 C C 0.000 -0.250 -1.187 0.029
ASE C15 C CH3 0.000 0.739 -2.149 0.631
ASE H153 H H 0.000 0.289 -2.658 1.444
ASE H152 H H 0.000 1.039 -2.853 -0.102
ASE H151 H H 0.000 1.588 -1.617 0.976
ASE N13 N NH1 0.000 -1.413 -1.641 -0.477
ASE HN3 H H 0.000 -1.621 -2.629 -0.453
ASE C12 C CH2 0.000 -2.375 -0.705 -1.062
ASE H121 H H 0.000 -1.909 -0.182 -1.900
ASE H122 H H 0.000 -2.681 0.020 -0.306
ASE C11 C CH2 0.000 -3.600 -1.475 -1.558
ASE H111 H H 0.000 -4.065 -1.998 -0.720
ASE H112 H H 0.000 -3.292 -2.201 -2.313
ASE C7 C CR5 0.000 -4.588 -0.510 -2.161
ASE C3 C CR56 0.000 -5.675 0.176 -1.457
ASE C2 C CR16 0.000 -6.115 0.189 -0.134
ASE H2 H H 0.000 -5.613 -0.413 0.613
ASE C8 C CR15 0.000 -4.644 -0.123 -3.445
ASE H8 H H 0.000 -3.974 -0.460 -4.226
ASE N9 N NR15 0.000 -5.674 0.760 -3.621
ASE HN9 H H 0.000 -5.930 1.207 -4.524
ASE C6 C CR56 0.000 -6.323 0.968 -2.422
ASE C5 C CR16 0.000 -7.410 1.750 -2.047
ASE H5 H H 0.000 -7.917 2.360 -2.784
ASE C4 C CR16 0.000 -7.840 1.749 -0.740
ASE H4 H H 0.000 -8.688 2.359 -0.454
ASE C1 C CR6 0.000 -7.196 0.973 0.219
ASE O10 O OH1 0.000 -7.633 0.984 1.507
ASE HO0 H H 0.000 -8.299 0.294 1.626
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
ASE O16 n/a C14 START
ASE C14 O16 N13 .
ASE C15 C14 H151 .
ASE H153 C15 . .
ASE H152 C15 . .
ASE H151 C15 . .
ASE N13 C14 C12 .
ASE HN3 N13 . .
ASE C12 N13 C11 .
ASE H121 C12 . .
ASE H122 C12 . .
ASE C11 C12 C7 .
ASE H111 C11 . .
ASE H112 C11 . .
ASE C7 C11 C8 .
ASE C3 C7 C2 .
ASE C2 C3 H2 .
ASE H2 C2 . .
ASE C8 C7 N9 .
ASE H8 C8 . .
ASE N9 C8 C6 .
ASE HN9 N9 . .
ASE C6 N9 C5 .
ASE C5 C6 C4 .
ASE H5 C5 . .
ASE C4 C5 C1 .
ASE H4 C4 . .
ASE C1 C4 O10 .
ASE O10 C1 HO0 .
ASE HO0 O10 . END
ASE C1 C2 . ADD
ASE C3 C6 . 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
ASE C1 C2 double 1.390 0.020
ASE C1 C4 single 1.390 0.020
ASE O10 C1 single 1.362 0.020
ASE C2 C3 single 1.390 0.020
ASE H2 C2 single 1.083 0.020
ASE C3 C6 double 1.490 0.020
ASE C3 C7 single 1.490 0.020
ASE C4 C5 double 1.390 0.020
ASE H4 C4 single 1.083 0.020
ASE C5 C6 single 1.390 0.020
ASE H5 C5 single 1.083 0.020
ASE C6 N9 single 1.340 0.020
ASE C8 C7 double 1.387 0.020
ASE C7 C11 single 1.510 0.020
ASE N9 C8 single 1.350 0.020
ASE H8 C8 single 1.083 0.020
ASE HN9 N9 single 1.040 0.020
ASE HO0 O10 single 0.967 0.020
ASE C11 C12 single 1.524 0.020
ASE H111 C11 single 1.092 0.020
ASE H112 C11 single 1.092 0.020
ASE C12 N13 single 1.450 0.020
ASE H121 C12 single 1.092 0.020
ASE H122 C12 single 1.092 0.020
ASE N13 C14 single 1.330 0.020
ASE HN3 N13 single 1.010 0.020
ASE C15 C14 single 1.500 0.020
ASE C14 O16 double 1.220 0.020
ASE H151 C15 single 1.059 0.020
ASE H152 C15 single 1.059 0.020
ASE H153 C15 single 1.059 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
ASE O16 C14 C15 123.000 3.000
ASE O16 C14 N13 123.000 3.000
ASE C15 C14 N13 116.500 3.000
ASE C14 C15 H153 109.470 3.000
ASE C14 C15 H152 109.470 3.000
ASE C14 C15 H151 109.470 3.000
ASE H153 C15 H152 109.470 3.000
ASE H153 C15 H151 109.470 3.000
ASE H152 C15 H151 109.470 3.000
ASE C14 N13 HN3 120.000 3.000
ASE C14 N13 C12 121.500 3.000
ASE HN3 N13 C12 118.500 3.000
ASE N13 C12 H121 109.470 3.000
ASE N13 C12 H122 109.470 3.000
ASE N13 C12 C11 112.000 3.000
ASE H121 C12 H122 107.900 3.000
ASE H121 C12 C11 109.470 3.000
ASE H122 C12 C11 109.470 3.000
ASE C12 C11 H111 109.470 3.000
ASE C12 C11 H112 109.470 3.000
ASE C12 C11 C7 109.470 3.000
ASE H111 C11 H112 107.900 3.000
ASE H111 C11 C7 109.470 3.000
ASE H112 C11 C7 109.470 3.000
ASE C11 C7 C3 126.000 3.000
ASE C11 C7 C8 126.000 3.000
ASE C3 C7 C8 108.000 3.000
ASE C7 C3 C2 126.000 3.000
ASE C7 C3 C6 108.000 3.000
ASE C2 C3 C6 120.000 3.000
ASE C3 C2 H2 120.000 3.000
ASE C3 C2 C1 120.000 3.000
ASE H2 C2 C1 120.000 3.000
ASE C7 C8 H8 126.000 3.000
ASE C7 C8 N9 108.000 3.000
ASE H8 C8 N9 126.000 3.000
ASE C8 N9 HN9 126.000 3.000
ASE C8 N9 C6 108.000 3.000
ASE HN9 N9 C6 126.000 3.000
ASE N9 C6 C5 132.000 3.000
ASE N9 C6 C3 108.000 3.000
ASE C5 C6 C3 120.000 3.000
ASE C6 C5 H5 120.000 3.000
ASE C6 C5 C4 120.000 3.000
ASE H5 C5 C4 120.000 3.000
ASE C5 C4 H4 120.000 3.000
ASE C5 C4 C1 120.000 3.000
ASE H4 C4 C1 120.000 3.000
ASE C4 C1 O10 120.000 3.000
ASE C4 C1 C2 120.000 3.000
ASE O10 C1 C2 120.000 3.000
ASE C1 O10 HO0 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
ASE var_1 O16 C14 C15 H151 0.036 20.000 1
ASE CONST_1 O16 C14 N13 C12 0.000 0.000 0
ASE var_2 C14 N13 C12 C11 -179.981 20.000 3
ASE var_3 N13 C12 C11 C7 -179.948 20.000 3
ASE var_4 C12 C11 C7 C8 90.050 20.000 2
ASE CONST_2 C11 C7 C3 C2 0.000 0.000 0
ASE CONST_3 C7 C3 C6 N9 0.000 0.000 0
ASE CONST_4 C7 C3 C2 C1 180.000 0.000 0
ASE CONST_5 C11 C7 C8 N9 180.000 0.000 0
ASE CONST_6 C7 C8 N9 C6 0.000 0.000 0
ASE CONST_7 C8 N9 C6 C5 180.000 0.000 0
ASE CONST_8 N9 C6 C5 C4 180.000 0.000 0
ASE CONST_9 C6 C5 C4 C1 0.000 0.000 0
ASE CONST_10 C5 C4 C1 O10 180.000 0.000 0
ASE CONST_11 C4 C1 C2 C3 0.000 0.000 0
ASE var_5 C4 C1 O10 HO0 89.906 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
ASE plan-1 C1 0.020
ASE plan-1 C2 0.020
ASE plan-1 C4 0.020
ASE plan-1 O10 0.020
ASE plan-1 C5 0.020
ASE plan-1 C3 0.020
ASE plan-1 H2 0.020
ASE plan-1 C6 0.020
ASE plan-1 C7 0.020
ASE plan-1 C8 0.020
ASE plan-1 N9 0.020
ASE plan-1 H4 0.020
ASE plan-1 H5 0.020
ASE plan-1 C11 0.020
ASE plan-1 H8 0.020
ASE plan-1 HN9 0.020
ASE plan-2 N13 0.020
ASE plan-2 C12 0.020
ASE plan-2 C14 0.020
ASE plan-2 HN3 0.020
ASE plan-3 C14 0.020
ASE plan-3 N13 0.020
ASE plan-3 C15 0.020
ASE plan-3 O16 0.020
ASE plan-3 HN3 0.020
# ------------------------------------------------------
|
