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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
APV APV '"6-(5-AMINO-5-CARBOXY-PENTANOYLAMINO' non-polymer 41 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APV
#
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
APV O43 O OC -0.500 0.000 0.000 0.000
APV C31 C C 0.000 -0.903 0.821 -0.274
APV O42 O OC -0.500 -0.720 1.678 -1.168
APV C30 C CH1 0.000 -2.212 0.779 0.472
APV H30 H H 0.000 -2.664 -0.215 0.351
APV C32 C CH1 0.000 -1.944 1.037 1.979
APV H32 H H 0.000 -1.680 0.109 2.506
APV C33 C CH2 0.000 -0.882 2.119 2.186
APV H331 H H 0.000 -1.141 3.000 1.594
APV H332 H H 0.000 0.090 1.740 1.866
APV O32 O OH1 0.000 -0.826 2.472 3.569
APV HA H H 0.000 -0.156 3.157 3.700
APV S17 S S2 0.000 -3.626 1.633 2.461
APV N29 N NT 0.000 -3.120 1.803 -0.116
APV C13 C C 0.000 -4.125 1.319 -0.916
APV O18 O O 0.000 -4.152 0.765 -1.994
APV C16 C CH1 0.000 -4.057 2.416 0.855
APV H16 H H 0.000 -4.096 3.514 0.853
APV C12 C CH1 0.000 -5.182 1.709 0.096
APV H12 H H 0.000 -5.939 2.398 -0.305
APV N11 N NH1 0.000 -5.755 0.570 0.818
APV H11 H H 0.000 -5.189 0.053 1.476
APV C10 C C 0.000 -7.036 0.212 0.604
APV O15 O O 0.000 -7.714 0.832 -0.187
APV C7 C CH2 0.000 -7.625 -0.959 1.345
APV H7C1 H H 0.000 -7.579 -0.769 2.420
APV H7C2 H H 0.000 -7.055 -1.861 1.112
APV C4 C CH2 0.000 -9.082 -1.152 0.922
APV H4C1 H H 0.000 -9.125 -1.340 -0.153
APV H4C2 H H 0.000 -9.649 -0.248 1.155
APV C3 C CH2 0.000 -9.681 -2.340 1.674
APV H3C1 H H 0.000 -9.634 -2.150 2.749
APV H3C2 H H 0.000 -9.110 -3.242 1.441
APV C2 C CH1 0.000 -11.139 -2.533 1.251
APV H2 H H 0.000 -11.183 -2.725 0.170
APV N14 N NH2 0.000 -11.904 -1.319 1.564
APV H142 H H 0.000 -12.369 -0.803 0.827
APV H141 H H 0.000 -11.972 -0.990 2.520
APV C1 C C 0.000 -11.728 -3.704 1.992
APV O19 O OC -0.500 -12.291 -3.526 3.095
APV O20 O OC -0.500 -11.653 -4.854 1.506
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
APV O43 n/a C31 START
APV C31 O43 C30 .
APV O42 C31 . .
APV C30 C31 N29 .
APV H30 C30 . .
APV C32 C30 S17 .
APV H32 C32 . .
APV C33 C32 O32 .
APV H331 C33 . .
APV H332 C33 . .
APV O32 C33 HA .
APV HA O32 . .
APV S17 C32 . .
APV N29 C30 C16 .
APV C13 N29 O18 .
APV O18 C13 . .
APV C16 N29 C12 .
APV H16 C16 . .
APV C12 C16 N11 .
APV H12 C12 . .
APV N11 C12 C10 .
APV H11 N11 . .
APV C10 N11 C7 .
APV O15 C10 . .
APV C7 C10 C4 .
APV H7C1 C7 . .
APV H7C2 C7 . .
APV C4 C7 C3 .
APV H4C1 C4 . .
APV H4C2 C4 . .
APV C3 C4 C2 .
APV H3C1 C3 . .
APV H3C2 C3 . .
APV C2 C3 C1 .
APV H2 C2 . .
APV N14 C2 H141 .
APV H142 N14 . .
APV H141 N14 . .
APV C1 C2 O20 .
APV O19 C1 . .
APV O20 C1 . END
APV C12 C13 . ADD
APV C16 S17 . 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
APV C1 C2 single 1.500 0.020
APV O19 C1 deloc 1.250 0.020
APV O20 C1 deloc 1.250 0.020
APV C2 C3 single 1.524 0.020
APV N14 C2 single 1.450 0.020
APV H2 C2 single 1.099 0.020
APV C3 C4 single 1.524 0.020
APV H3C1 C3 single 1.092 0.020
APV H3C2 C3 single 1.092 0.020
APV C4 C7 single 1.524 0.020
APV H4C1 C4 single 1.092 0.020
APV H4C2 C4 single 1.092 0.020
APV C7 C10 single 1.510 0.020
APV H7C1 C7 single 1.092 0.020
APV H7C2 C7 single 1.092 0.020
APV C10 N11 single 1.330 0.020
APV O15 C10 double 1.220 0.020
APV N11 C12 single 1.450 0.020
APV H11 N11 single 1.010 0.020
APV C12 C13 single 1.500 0.020
APV C12 C16 single 1.524 0.020
APV H12 C12 single 1.099 0.020
APV O18 C13 double 1.220 0.020
APV C13 N29 single 1.416 0.020
APV H141 N14 single 1.010 0.020
APV H142 N14 single 1.010 0.020
APV C16 S17 single 1.765 0.020
APV C16 N29 single 1.469 0.020
APV H16 C16 single 1.099 0.020
APV S17 C32 single 1.765 0.020
APV N29 C30 single 1.469 0.020
APV C30 C31 single 1.500 0.020
APV C32 C30 single 1.524 0.020
APV H30 C30 single 1.099 0.020
APV O42 C31 deloc 1.250 0.020
APV C31 O43 deloc 1.250 0.020
APV C33 C32 single 1.524 0.020
APV H32 C32 single 1.099 0.020
APV O32 C33 single 1.432 0.020
APV H331 C33 single 1.092 0.020
APV H332 C33 single 1.092 0.020
APV HA O32 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
APV O43 C31 O42 123.000 3.000
APV O43 C31 C30 118.500 3.000
APV O42 C31 C30 118.500 3.000
APV C31 C30 H30 108.810 3.000
APV C31 C30 C32 109.470 3.000
APV C31 C30 N29 109.500 3.000
APV H30 C30 C32 108.340 3.000
APV H30 C30 N29 109.500 3.000
APV C32 C30 N29 109.500 3.000
APV C30 C32 H32 108.340 3.000
APV C30 C32 C33 111.000 3.000
APV C30 C32 S17 109.500 3.000
APV H32 C32 C33 108.340 3.000
APV H32 C32 S17 109.500 3.000
APV C33 C32 S17 109.500 3.000
APV C32 C33 H331 109.470 3.000
APV C32 C33 H332 109.470 3.000
APV C32 C33 O32 109.470 3.000
APV H331 C33 H332 107.900 3.000
APV H331 C33 O32 109.470 3.000
APV H332 C33 O32 109.470 3.000
APV C33 O32 HA 109.470 3.000
APV C32 S17 C16 97.076 3.000
APV C30 N29 C13 109.470 3.000
APV C30 N29 C16 109.500 3.000
APV C13 N29 C16 109.470 3.000
APV N29 C13 O18 120.000 3.000
APV N29 C13 C12 120.000 3.000
APV O18 C13 C12 120.500 3.000
APV N29 C16 H16 109.500 3.000
APV N29 C16 C12 109.500 3.000
APV N29 C16 S17 109.500 3.000
APV H16 C16 C12 108.340 3.000
APV H16 C16 S17 109.500 3.000
APV C12 C16 S17 109.500 3.000
APV C16 C12 H12 108.340 3.000
APV C16 C12 N11 110.000 3.000
APV C16 C12 C13 109.470 3.000
APV H12 C12 N11 108.550 3.000
APV H12 C12 C13 108.810 3.000
APV N11 C12 C13 111.600 3.000
APV C12 N11 H11 118.500 3.000
APV C12 N11 C10 121.500 3.000
APV H11 N11 C10 120.000 3.000
APV N11 C10 O15 123.000 3.000
APV N11 C10 C7 116.500 3.000
APV O15 C10 C7 120.500 3.000
APV C10 C7 H7C1 109.470 3.000
APV C10 C7 H7C2 109.470 3.000
APV C10 C7 C4 109.470 3.000
APV H7C1 C7 H7C2 107.900 3.000
APV H7C1 C7 C4 109.470 3.000
APV H7C2 C7 C4 109.470 3.000
APV C7 C4 H4C1 109.470 3.000
APV C7 C4 H4C2 109.470 3.000
APV C7 C4 C3 111.000 3.000
APV H4C1 C4 H4C2 107.900 3.000
APV H4C1 C4 C3 109.470 3.000
APV H4C2 C4 C3 109.470 3.000
APV C4 C3 H3C1 109.470 3.000
APV C4 C3 H3C2 109.470 3.000
APV C4 C3 C2 111.000 3.000
APV H3C1 C3 H3C2 107.900 3.000
APV H3C1 C3 C2 109.470 3.000
APV H3C2 C3 C2 109.470 3.000
APV C3 C2 H2 108.340 3.000
APV C3 C2 N14 109.470 3.000
APV C3 C2 C1 109.470 3.000
APV H2 C2 N14 109.470 3.000
APV H2 C2 C1 108.810 3.000
APV N14 C2 C1 109.470 3.000
APV C2 N14 H142 120.000 3.000
APV C2 N14 H141 120.000 3.000
APV H142 N14 H141 120.000 3.000
APV C2 C1 O19 118.500 3.000
APV C2 C1 O20 118.500 3.000
APV O19 C1 O20 123.000 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
APV var_1 O43 C31 C30 N29 -176.507 20.000 3
APV var_2 C31 C30 C32 S17 150.000 20.000 3
APV var_3 C30 C32 C33 O32 170.715 20.000 3
APV var_4 C32 C33 O32 HA -179.971 20.000 1
APV var_5 C30 C32 S17 C16 -30.000 20.000 1
APV var_6 C31 C30 N29 C16 -150.000 20.000 1
APV var_7 C30 N29 C13 O18 -67.104 20.000 1
APV var_8 C30 N29 C16 C12 -120.000 20.000 1
APV var_9 N29 C16 S17 C32 30.000 20.000 1
APV var_10 N29 C16 C12 N11 107.082 20.000 3
APV var_11 C16 C12 C13 N29 7.826 20.000 3
APV var_12 C16 C12 N11 C10 151.955 20.000 3
APV CONST_1 C12 N11 C10 C7 180.000 0.000 0
APV var_13 N11 C10 C7 C4 -179.997 20.000 3
APV var_14 C10 C7 C4 C3 -179.983 20.000 3
APV var_15 C7 C4 C3 C2 179.997 20.000 3
APV var_16 C4 C3 C2 C1 179.983 20.000 3
APV var_17 C3 C2 N14 H141 -60.056 20.000 1
APV var_18 C3 C2 C1 O20 -89.942 20.000 3
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
APV chir_01 C2 C1 C3 N14 positiv
APV chir_02 C12 N11 C13 C16 positiv
APV chir_03 C16 C12 S17 N29 negativ
APV chir_04 N29 C13 C16 C30 negativ
APV chir_05 C30 N29 C31 C32 negativ
APV chir_06 C32 S17 C30 C33 negativ
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
APV plan-1 C1 0.020
APV plan-1 C2 0.020
APV plan-1 O19 0.020
APV plan-1 O20 0.020
APV plan-2 C10 0.020
APV plan-2 C7 0.020
APV plan-2 N11 0.020
APV plan-2 O15 0.020
APV plan-2 H11 0.020
APV plan-3 N11 0.020
APV plan-3 C10 0.020
APV plan-3 C12 0.020
APV plan-3 H11 0.020
APV plan-4 C13 0.020
APV plan-4 C12 0.020
APV plan-4 O18 0.020
APV plan-4 N29 0.020
APV plan-5 N14 0.020
APV plan-5 C2 0.020
APV plan-5 H141 0.020
APV plan-5 H142 0.020
APV plan-6 C31 0.020
APV plan-6 C30 0.020
APV plan-6 O42 0.020
APV plan-6 O43 0.020
# ------------------------------------------------------
|
