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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
AGE AGE '(2E)-N-hydroxy-3-[1-methyl-4-(phenyl' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AGE
#
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
AGE O3 O O 0.000 0.000 0.000 0.000
AGE C8 C C 0.000 -1.139 -0.417 -0.002
AGE C7 C CH2 0.000 -1.399 -1.901 -0.014
AGE H7 H H 0.000 -1.969 -2.164 -0.907
AGE H7A H H 0.000 -1.969 -2.178 0.875
AGE C5 C CR6 0.000 -0.085 -2.640 -0.020
AGE C6 C CR16 0.000 0.516 -2.971 -1.219
AGE H6 H H 0.000 0.044 -2.699 -2.155
AGE C1 C CR16 0.000 1.721 -3.649 -1.225
AGE H1 H H 0.000 2.192 -3.907 -2.165
AGE C4 C CR16 0.000 0.518 -2.988 1.175
AGE H4 H H 0.000 0.047 -2.729 2.115
AGE C3 C CR16 0.000 1.722 -3.666 1.169
AGE H3 H H 0.000 2.195 -3.937 2.104
AGE C2 C CR16 0.000 2.324 -3.997 -0.031
AGE H2 H H 0.000 3.267 -4.530 -0.035
AGE C9 C CR5 0.000 -2.264 0.524 0.005
AGE C10 C CR15 0.000 -2.182 1.908 0.016
AGE H10 H H 0.000 -1.267 2.488 0.020
AGE C13 C CR15 0.000 -3.640 0.191 0.003
AGE H13 H H 0.000 -4.062 -0.806 -0.003
AGE C12 C CR5 0.000 -4.335 1.368 0.012
AGE N1 N NR5 0.000 -3.429 2.407 0.020
AGE C11 C CH3 0.000 -3.772 3.831 0.024
AGE H11B H H 0.000 -2.971 4.383 -0.390
AGE H11A H H 0.000 -4.645 3.981 -0.553
AGE H11 H H 0.000 -3.944 4.144 1.020
AGE C14 C C1 0.000 -5.790 1.502 0.014
AGE H14 H H 0.000 -6.241 2.477 -0.063
AGE C15 C C1 0.000 -6.572 0.399 0.112
AGE H15 H H 0.000 -6.123 -0.566 0.273
AGE C16 C C 0.000 -7.979 0.517 0.003
AGE O2 O O 0.000 -8.486 1.609 -0.180
AGE N2 N NH1 0.000 -8.756 -0.579 0.102
AGE H151 H H 0.000 -8.336 -1.484 0.254
AGE O1 O OH1 0.000 -10.163 -0.461 -0.008
AGE H16 H H 0.000 -10.729 -1.247 0.062
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
AGE O3 n/a C8 START
AGE C8 O3 C9 .
AGE C7 C8 C5 .
AGE H7 C7 . .
AGE H7A C7 . .
AGE C5 C7 C4 .
AGE C6 C5 C1 .
AGE H6 C6 . .
AGE C1 C6 H1 .
AGE H1 C1 . .
AGE C4 C5 C3 .
AGE H4 C4 . .
AGE C3 C4 C2 .
AGE H3 C3 . .
AGE C2 C3 H2 .
AGE H2 C2 . .
AGE C9 C8 C13 .
AGE C10 C9 H10 .
AGE H10 C10 . .
AGE C13 C9 C12 .
AGE H13 C13 . .
AGE C12 C13 C14 .
AGE N1 C12 C11 .
AGE C11 N1 H11 .
AGE H11B C11 . .
AGE H11A C11 . .
AGE H11 C11 . .
AGE C14 C12 C15 .
AGE H14 C14 . .
AGE C15 C14 C16 .
AGE H15 C15 . .
AGE C16 C15 N2 .
AGE O2 C16 . .
AGE N2 C16 O1 .
AGE H151 N2 . .
AGE O1 N2 H16 .
AGE H16 O1 . END
AGE N1 C10 . ADD
AGE C2 C1 . 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
AGE N1 C12 single 1.337 0.020
AGE C2 C1 double 1.390 0.020
AGE C2 C3 single 1.390 0.020
AGE H2 C2 single 1.083 0.020
AGE O1 N2 single 1.392 0.020
AGE C4 C5 single 1.390 0.020
AGE H4 C4 single 1.083 0.020
AGE C5 C7 single 1.511 0.020
AGE C6 C5 double 1.390 0.020
AGE H6 C6 single 1.083 0.020
AGE O2 C16 double 1.220 0.020
AGE C1 C6 single 1.390 0.020
AGE H1 C1 single 1.083 0.020
AGE C3 C4 double 1.390 0.020
AGE H3 C3 single 1.083 0.020
AGE C7 C8 single 1.510 0.020
AGE H7 C7 single 1.092 0.020
AGE H7A C7 single 1.092 0.020
AGE C8 O3 double 1.220 0.020
AGE C9 C8 single 1.490 0.020
AGE C13 C9 single 1.387 0.020
AGE N1 C10 single 1.337 0.020
AGE C10 C9 double 1.387 0.020
AGE H10 C10 single 1.083 0.020
AGE C11 N1 single 1.485 0.020
AGE H11 C11 single 1.059 0.020
AGE H11A C11 single 1.059 0.020
AGE H11B C11 single 1.059 0.020
AGE C14 C12 single 1.483 0.020
AGE C12 C13 double 1.387 0.020
AGE H13 C13 single 1.083 0.020
AGE C15 C14 double 1.330 0.020
AGE H14 C14 single 1.077 0.020
AGE C16 C15 single 1.475 0.020
AGE H15 C15 single 1.077 0.020
AGE N2 C16 single 1.330 0.020
AGE H151 N2 single 1.010 0.020
AGE H16 O1 single 0.967 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
AGE O3 C8 C7 120.500 3.000
AGE O3 C8 C9 120.500 3.000
AGE C7 C8 C9 116.500 3.000
AGE C8 C7 H7 109.470 3.000
AGE C8 C7 H7A 109.470 3.000
AGE C8 C7 C5 109.470 3.000
AGE H7 C7 H7A 107.900 3.000
AGE H7 C7 C5 109.470 3.000
AGE H7A C7 C5 109.470 3.000
AGE C7 C5 C6 120.000 3.000
AGE C7 C5 C4 120.000 3.000
AGE C6 C5 C4 120.000 3.000
AGE C5 C6 H6 120.000 3.000
AGE C5 C6 C1 120.000 3.000
AGE H6 C6 C1 120.000 3.000
AGE C6 C1 H1 120.000 3.000
AGE C6 C1 C2 120.000 3.000
AGE H1 C1 C2 120.000 3.000
AGE C5 C4 H4 120.000 3.000
AGE C5 C4 C3 120.000 3.000
AGE H4 C4 C3 120.000 3.000
AGE C4 C3 H3 120.000 3.000
AGE C4 C3 C2 120.000 3.000
AGE H3 C3 C2 120.000 3.000
AGE C3 C2 H2 120.000 3.000
AGE C3 C2 C1 120.000 3.000
AGE H2 C2 C1 120.000 3.000
AGE C8 C9 C10 126.000 3.000
AGE C8 C9 C13 126.000 3.000
AGE C10 C9 C13 108.000 3.000
AGE C9 C10 H10 126.000 3.000
AGE C9 C10 N1 108.000 3.000
AGE H10 C10 N1 126.000 3.000
AGE C9 C13 H13 126.000 3.000
AGE C9 C13 C12 108.000 3.000
AGE H13 C13 C12 126.000 3.000
AGE C13 C12 N1 108.000 3.000
AGE C13 C12 C14 108.000 3.000
AGE N1 C12 C14 108.000 3.000
AGE C12 N1 C11 126.000 3.000
AGE C12 N1 C10 108.000 3.000
AGE C11 N1 C10 126.000 3.000
AGE N1 C11 H11B 109.470 3.000
AGE N1 C11 H11A 109.470 3.000
AGE N1 C11 H11 109.470 3.000
AGE H11B C11 H11A 109.470 3.000
AGE H11B C11 H11 109.470 3.000
AGE H11A C11 H11 109.470 3.000
AGE C12 C14 H14 120.000 3.000
AGE C12 C14 C15 120.000 3.000
AGE H14 C14 C15 120.000 3.000
AGE C14 C15 H15 120.000 3.000
AGE C14 C15 C16 120.000 3.000
AGE H15 C15 C16 120.000 3.000
AGE C15 C16 O2 120.500 3.000
AGE C15 C16 N2 120.000 3.000
AGE O2 C16 N2 123.000 3.000
AGE C16 N2 H151 120.000 3.000
AGE C16 N2 O1 120.000 3.000
AGE H151 N2 O1 120.200 3.000
AGE N2 O1 H16 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
AGE var_1 O3 C8 C7 C5 0.050 20.000 3
AGE var_2 C8 C7 C5 C4 89.940 20.000 2
AGE CONST_1 C7 C5 C6 C1 180.000 0.000 0
AGE CONST_2 C5 C6 C1 C2 0.000 0.000 0
AGE CONST_3 C7 C5 C4 C3 180.000 0.000 0
AGE CONST_4 C5 C4 C3 C2 0.000 0.000 0
AGE CONST_5 C4 C3 C2 C1 0.000 0.000 0
AGE CONST_6 C3 C2 C1 C6 0.000 0.000 0
AGE var_3 O3 C8 C9 C13 179.991 20.000 1
AGE CONST_7 C8 C9 C10 N1 180.000 0.000 0
AGE CONST_8 C8 C9 C13 C12 180.000 0.000 0
AGE CONST_9 C9 C13 C12 C14 180.000 0.000 0
AGE CONST_10 C13 C12 N1 C11 180.000 0.000 0
AGE CONST_11 C12 N1 C10 C9 0.000 0.000 0
AGE var_4 C12 N1 C11 H11 84.853 20.000 1
AGE var_5 C13 C12 C14 C15 5.149 20.000 1
AGE CONST_12 C12 C14 C15 C16 -174.778 0.000 0
AGE var_6 C14 C15 C16 N2 -179.967 20.000 1
AGE CONST_13 C15 C16 N2 O1 180.000 0.000 0
AGE var_7 C16 N2 O1 H16 179.971 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
AGE plan-1 N1 0.020
AGE plan-1 C10 0.020
AGE plan-1 C11 0.020
AGE plan-1 C12 0.020
AGE plan-1 C9 0.020
AGE plan-1 C13 0.020
AGE plan-1 C8 0.020
AGE plan-1 H10 0.020
AGE plan-1 C14 0.020
AGE plan-1 H13 0.020
AGE plan-1 H14 0.020
AGE plan-2 C2 0.020
AGE plan-2 C1 0.020
AGE plan-2 C3 0.020
AGE plan-2 H2 0.020
AGE plan-2 C4 0.020
AGE plan-2 C5 0.020
AGE plan-2 C6 0.020
AGE plan-2 H4 0.020
AGE plan-2 C7 0.020
AGE plan-2 H6 0.020
AGE plan-2 H1 0.020
AGE plan-2 H3 0.020
AGE plan-3 N2 0.020
AGE plan-3 O1 0.020
AGE plan-3 C16 0.020
AGE plan-3 H151 0.020
AGE plan-4 C8 0.020
AGE plan-4 O3 0.020
AGE plan-4 C7 0.020
AGE plan-4 C9 0.020
AGE plan-5 C14 0.020
AGE plan-5 C12 0.020
AGE plan-5 C15 0.020
AGE plan-5 H14 0.020
AGE plan-5 C16 0.020
AGE plan-5 H15 0.020
AGE plan-6 C16 0.020
AGE plan-6 N2 0.020
AGE plan-6 O2 0.020
AGE plan-6 C15 0.020
AGE plan-6 H151 0.020
AGE plan-6 H15 0.020
# ------------------------------------------------------
|
