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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
AP3 AP3 '"2-(1-CARBOXY-2-HYDROXY-2-METHYL-PRO' non-polymer 35 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AP3
#
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
AP3 O82 O OC -0.500 0.000 0.000 0.000
AP3 C8 C C 0.000 -1.240 0.139 0.094
AP3 O81 O OC -0.500 -1.800 1.129 -0.427
AP3 C6 C CH1 0.000 -2.059 -0.886 0.833
AP3 H6 H H 0.000 -1.599 -1.873 0.689
AP3 C5 C CT 0.000 -2.028 -0.544 2.339
AP3 C51 C CH3 0.000 -1.572 -1.749 3.164
AP3 H513 H H 0.000 -2.242 -2.556 3.013
AP3 H512 H H 0.000 -0.599 -2.039 2.862
AP3 H511 H H 0.000 -1.559 -1.491 4.192
AP3 C52 C CH3 0.000 -1.133 0.668 2.607
AP3 H523 H H 0.000 -0.146 0.457 2.285
AP3 H522 H H 0.000 -1.505 1.506 2.076
AP3 H521 H H 0.000 -1.128 0.881 3.644
AP3 S4 S S2 0.000 -3.798 -0.145 2.671
AP3 N7 N NH1 0.000 -3.406 -0.910 0.260
AP3 HN7 H H 0.000 -3.686 -1.523 -0.493
AP3 C3 C CH1 0.000 -4.320 0.072 0.913
AP3 H3 H H 0.000 -4.124 1.094 0.562
AP3 C2 C CH1 0.000 -5.787 -0.312 0.715
AP3 H2 H H 0.000 -5.952 -1.333 1.088
AP3 C1 C C 0.000 -6.129 -0.252 -0.751
AP3 OXT O OC -0.500 -5.514 -0.973 -1.567
AP3 O1 O OC -0.500 -7.027 0.521 -1.152
AP3 C21 C CT 0.000 -6.678 0.662 1.487
AP3 C10 C CH3 0.000 -6.449 2.083 0.969
AP3 H103 H H 0.000 -7.066 2.759 1.503
AP3 H102 H H 0.000 -5.433 2.351 1.105
AP3 H101 H H 0.000 -6.690 2.127 -0.062
AP3 C9 C CH3 0.000 -8.146 0.277 1.289
AP3 H93 H H 0.000 -8.387 0.320 0.258
AP3 H92 H H 0.000 -8.305 -0.707 1.648
AP3 H91 H H 0.000 -8.764 0.951 1.824
AP3 O22 O OH1 0.000 -6.354 0.603 2.877
AP3 HOM H H 0.000 -6.499 -0.295 3.204
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
AP3 O82 n/a C8 START
AP3 C8 O82 C6 .
AP3 O81 C8 . .
AP3 C6 C8 N7 .
AP3 H6 C6 . .
AP3 C5 C6 S4 .
AP3 C51 C5 H511 .
AP3 H513 C51 . .
AP3 H512 C51 . .
AP3 H511 C51 . .
AP3 C52 C5 H521 .
AP3 H523 C52 . .
AP3 H522 C52 . .
AP3 H521 C52 . .
AP3 S4 C5 . .
AP3 N7 C6 C3 .
AP3 HN7 N7 . .
AP3 C3 N7 C2 .
AP3 H3 C3 . .
AP3 C2 C3 C21 .
AP3 H2 C2 . .
AP3 C1 C2 O1 .
AP3 OXT C1 . .
AP3 O1 C1 . .
AP3 C21 C2 O22 .
AP3 C10 C21 H101 .
AP3 H103 C10 . .
AP3 H102 C10 . .
AP3 H101 C10 . .
AP3 C9 C21 H91 .
AP3 H93 C9 . .
AP3 H92 C9 . .
AP3 H91 C9 . .
AP3 O22 C21 HOM .
AP3 HOM O22 . END
AP3 C3 S4 . 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
AP3 O1 C1 deloc 1.250 0.020
AP3 OXT C1 deloc 1.250 0.020
AP3 C1 C2 single 1.500 0.020
AP3 C21 C2 single 1.524 0.020
AP3 C2 C3 single 1.524 0.020
AP3 H2 C2 single 1.099 0.020
AP3 O22 C21 single 1.432 0.020
AP3 C9 C21 single 1.524 0.020
AP3 C10 C21 single 1.524 0.020
AP3 HOM O22 single 0.967 0.020
AP3 C3 S4 single 1.765 0.020
AP3 C3 N7 single 1.450 0.020
AP3 H3 C3 single 1.099 0.020
AP3 S4 C5 single 1.762 0.020
AP3 C51 C5 single 1.524 0.020
AP3 C52 C5 single 1.524 0.020
AP3 C5 C6 single 1.524 0.020
AP3 H511 C51 single 1.059 0.020
AP3 H512 C51 single 1.059 0.020
AP3 H513 C51 single 1.059 0.020
AP3 H521 C52 single 1.059 0.020
AP3 H522 C52 single 1.059 0.020
AP3 H523 C52 single 1.059 0.020
AP3 C6 C8 single 1.500 0.020
AP3 N7 C6 single 1.450 0.020
AP3 H6 C6 single 1.099 0.020
AP3 O81 C8 deloc 1.250 0.020
AP3 C8 O82 deloc 1.250 0.020
AP3 HN7 N7 single 1.010 0.020
AP3 H91 C9 single 1.059 0.020
AP3 H92 C9 single 1.059 0.020
AP3 H93 C9 single 1.059 0.020
AP3 H101 C10 single 1.059 0.020
AP3 H102 C10 single 1.059 0.020
AP3 H103 C10 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
AP3 O82 C8 O81 123.000 3.000
AP3 O82 C8 C6 118.500 3.000
AP3 O81 C8 C6 118.500 3.000
AP3 C8 C6 H6 108.810 3.000
AP3 C8 C6 C5 109.470 3.000
AP3 C8 C6 N7 111.600 3.000
AP3 H6 C6 C5 108.340 3.000
AP3 H6 C6 N7 108.550 3.000
AP3 C5 C6 N7 110.000 3.000
AP3 C6 C5 C52 111.000 3.000
AP3 C6 C5 C51 111.000 3.000
AP3 C6 C5 S4 109.500 3.000
AP3 C52 C5 C51 111.000 3.000
AP3 C52 C5 S4 109.500 3.000
AP3 C51 C5 S4 109.500 3.000
AP3 C5 C52 H523 109.470 3.000
AP3 C5 C52 H522 109.470 3.000
AP3 C5 C52 H521 109.470 3.000
AP3 H523 C52 H522 109.470 3.000
AP3 H523 C52 H521 109.470 3.000
AP3 H522 C52 H521 109.470 3.000
AP3 C5 C51 H513 109.470 3.000
AP3 C5 C51 H512 109.470 3.000
AP3 C5 C51 H511 109.470 3.000
AP3 H513 C51 H512 109.470 3.000
AP3 H513 C51 H511 109.470 3.000
AP3 H512 C51 H511 109.470 3.000
AP3 C5 S4 C3 97.177 3.000
AP3 C6 N7 HN7 118.500 3.000
AP3 C6 N7 C3 120.000 3.000
AP3 HN7 N7 C3 118.500 3.000
AP3 N7 C3 H3 108.550 3.000
AP3 N7 C3 C2 110.000 3.000
AP3 N7 C3 S4 109.500 3.000
AP3 H3 C3 C2 108.340 3.000
AP3 H3 C3 S4 109.500 3.000
AP3 C2 C3 S4 109.500 3.000
AP3 C3 C2 H2 108.340 3.000
AP3 C3 C2 C1 109.470 3.000
AP3 C3 C2 C21 111.000 3.000
AP3 H2 C2 C1 108.810 3.000
AP3 H2 C2 C21 108.340 3.000
AP3 C1 C2 C21 109.470 3.000
AP3 C2 C1 OXT 118.500 3.000
AP3 C2 C1 O1 118.500 3.000
AP3 OXT C1 O1 123.000 3.000
AP3 C2 C21 C10 111.000 3.000
AP3 C2 C21 C9 111.000 3.000
AP3 C2 C21 O22 109.470 3.000
AP3 C10 C21 C9 111.000 3.000
AP3 C10 C21 O22 109.470 3.000
AP3 C9 C21 O22 109.470 3.000
AP3 C21 C10 H103 109.470 3.000
AP3 C21 C10 H102 109.470 3.000
AP3 C21 C10 H101 109.470 3.000
AP3 H103 C10 H102 109.470 3.000
AP3 H103 C10 H101 109.470 3.000
AP3 H102 C10 H101 109.470 3.000
AP3 C21 C9 H93 109.470 3.000
AP3 C21 C9 H92 109.470 3.000
AP3 C21 C9 H91 109.470 3.000
AP3 H93 C9 H92 109.470 3.000
AP3 H93 C9 H91 109.470 3.000
AP3 H92 C9 H91 109.470 3.000
AP3 C21 O22 HOM 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
AP3 var_1 O82 C8 C6 N7 -151.426 20.000 3
AP3 var_2 C8 C6 C5 S4 120.000 20.000 1
AP3 var_3 C6 C5 C52 H521 -179.983 20.000 1
AP3 var_4 C6 C5 C51 H511 -179.977 20.000 1
AP3 var_5 C6 C5 S4 C3 -30.000 20.000 1
AP3 var_6 C8 C6 N7 C3 -90.000 20.000 3
AP3 var_7 C6 N7 C3 C2 -150.000 20.000 3
AP3 var_8 N7 C3 S4 C5 30.000 20.000 1
AP3 var_9 N7 C3 C2 C21 175.825 20.000 3
AP3 var_10 C3 C2 C1 O1 -120.091 20.000 3
AP3 var_11 C3 C2 C21 O22 -59.993 20.000 1
AP3 var_12 C2 C21 C10 H101 60.023 20.000 1
AP3 var_13 C2 C21 C9 H91 179.993 20.000 1
AP3 var_14 C2 C21 O22 HOM -59.988 20.000 1
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
AP3 chir_01 C2 C1 C21 C3 positiv
AP3 chir_02 C21 C2 O22 C9 positiv
AP3 chir_03 C3 C2 S4 N7 negativ
AP3 chir_04 C5 S4 C51 C52 positiv
AP3 chir_05 C6 C5 C8 N7 positiv
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
AP3 plan-1 C1 0.020
AP3 plan-1 O1 0.020
AP3 plan-1 OXT 0.020
AP3 plan-1 C2 0.020
AP3 plan-2 C8 0.020
AP3 plan-2 C6 0.020
AP3 plan-2 O81 0.020
AP3 plan-2 O82 0.020
AP3 plan-3 N7 0.020
AP3 plan-3 C3 0.020
AP3 plan-3 C6 0.020
AP3 plan-3 HN7 0.020
# ------------------------------------------------------
|
