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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
PVE PVE '(1S)-1-CARBOXY-5-[(3-CARBOXYPROPANOY' non-polymer 43 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PVE
#
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
PVE OXT O OC -0.500 0.000 0.000 0.000
PVE C15 C C 0.000 -0.787 0.964 -0.130
PVE O16 O OC -0.500 -1.328 1.490 0.868
PVE C14 C CH1 0.000 -1.125 1.513 -1.514
PVE H14 H H 0.000 -0.918 0.736 -2.263
PVE C13 C CH2 0.000 -0.313 2.768 -1.869
PVE H131 H H 0.000 -0.461 2.931 -2.938
PVE H132 H H 0.000 0.732 2.514 -1.682
PVE C12 C CH2 0.000 -0.675 4.039 -1.104
PVE H121 H H 0.000 -0.343 4.921 -1.654
PVE H122 H H 0.000 -0.211 4.032 -0.115
PVE N11 N NH1 0.000 -2.127 4.069 -0.962
PVE H11 H H 0.000 -2.537 4.949 -0.685
PVE C2 C CR6 0.000 -2.992 3.020 -1.166
PVE N1 N NR6 1.000 -2.577 1.750 -1.466
PVE C9 C CR66 0.000 -3.471 0.709 -1.632
PVE C8 C CR16 0.000 -3.089 -0.630 -1.928
PVE H8 H H 0.000 -2.038 -0.879 -2.006
PVE C7 C CR6 0.000 -4.065 -1.645 -2.122
PVE O26 O OH1 0.000 -3.824 -2.956 -2.438
PVE H26 H H 0.000 -3.934 -3.505 -1.648
PVE C6 C CR6 0.000 -5.396 -1.350 -2.022
PVE O25 O OH1 0.000 -6.248 -2.386 -2.222
PVE H25 H H 0.000 -6.582 -2.696 -1.370
PVE C5 C CR16 0.000 -5.794 -0.050 -1.734
PVE H5 H H 0.000 -6.850 0.179 -1.659
PVE C10 C CR66 0.000 -4.848 0.973 -1.537
PVE C4 C CR16 0.000 -5.286 2.277 -1.244
PVE H4 H H 0.000 -6.345 2.487 -1.167
PVE C3 C CR6 0.000 -4.353 3.305 -1.050
PVE N17 N NH1 0.000 -4.767 4.621 -0.764
PVE H17 H H 0.000 -4.997 4.883 0.184
PVE C18 C C 0.000 -4.855 5.531 -1.754
PVE O19 O O 0.000 -4.592 5.271 -2.927
PVE C20 C CH2 0.000 -5.301 6.934 -1.382
PVE H201 H H 0.000 -4.424 7.576 -1.271
PVE H202 H H 0.000 -5.849 6.902 -0.438
PVE C21 C CH2 0.000 -6.207 7.491 -2.482
PVE H211 H H 0.000 -6.679 8.402 -2.107
PVE H212 H H 0.000 -6.976 6.747 -2.699
PVE C22 C C 0.000 -5.430 7.806 -3.751
PVE O23 O OC -0.500 -4.231 8.140 -3.621
PVE O24 O OC -0.500 -6.002 7.723 -4.861
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
PVE OXT n/a C15 START
PVE C15 OXT C14 .
PVE O16 C15 . .
PVE C14 C15 C13 .
PVE H14 C14 . .
PVE C13 C14 C12 .
PVE H131 C13 . .
PVE H132 C13 . .
PVE C12 C13 N11 .
PVE H121 C12 . .
PVE H122 C12 . .
PVE N11 C12 C2 .
PVE H11 N11 . .
PVE C2 N11 C3 .
PVE N1 C2 C9 .
PVE C9 N1 C10 .
PVE C8 C9 C7 .
PVE H8 C8 . .
PVE C7 C8 C6 .
PVE O26 C7 H26 .
PVE H26 O26 . .
PVE C6 C7 C5 .
PVE O25 C6 H25 .
PVE H25 O25 . .
PVE C5 C6 H5 .
PVE H5 C5 . .
PVE C10 C9 C4 .
PVE C4 C10 H4 .
PVE H4 C4 . .
PVE C3 C2 N17 .
PVE N17 C3 C18 .
PVE H17 N17 . .
PVE C18 N17 C20 .
PVE O19 C18 . .
PVE C20 C18 C21 .
PVE H201 C20 . .
PVE H202 C20 . .
PVE C21 C20 C22 .
PVE H211 C21 . .
PVE H212 C21 . .
PVE C22 C21 O24 .
PVE O23 C22 . .
PVE O24 C22 . END
PVE C3 C4 . ADD
PVE C10 C5 . ADD
PVE N1 C14 . 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
PVE O23 C22 deloc 1.250 0.020
PVE O24 C22 deloc 1.250 0.020
PVE C22 C21 single 1.510 0.020
PVE C21 C20 single 1.524 0.020
PVE C20 C18 single 1.510 0.020
PVE O19 C18 double 1.220 0.020
PVE C18 N17 single 1.330 0.020
PVE N17 C3 single 1.350 0.020
PVE C3 C4 double 1.390 0.020
PVE C3 C2 single 1.487 0.020
PVE C4 C10 single 1.390 0.020
PVE C10 C5 single 1.390 0.020
PVE C10 C9 double 1.490 0.020
PVE C5 C6 double 1.390 0.020
PVE O25 C6 single 1.362 0.020
PVE C6 C7 single 1.487 0.020
PVE O26 C7 single 1.362 0.020
PVE C7 C8 double 1.390 0.020
PVE C8 C9 single 1.390 0.020
PVE C9 N1 single 1.410 0.020
PVE N1 C14 single 1.465 0.020
PVE N1 C2 double 1.337 0.020
PVE C14 C15 single 1.500 0.020
PVE C13 C14 single 1.524 0.020
PVE O16 C15 deloc 1.250 0.020
PVE C15 OXT deloc 1.250 0.020
PVE C2 N11 single 1.350 0.020
PVE N11 C12 single 1.450 0.020
PVE C12 C13 single 1.524 0.020
PVE H211 C21 single 1.092 0.020
PVE H212 C21 single 1.092 0.020
PVE H201 C20 single 1.092 0.020
PVE H202 C20 single 1.092 0.020
PVE H17 N17 single 1.010 0.020
PVE H4 C4 single 1.083 0.020
PVE H5 C5 single 1.083 0.020
PVE H25 O25 single 0.967 0.020
PVE H26 O26 single 0.967 0.020
PVE H8 C8 single 1.083 0.020
PVE H14 C14 single 1.099 0.020
PVE H131 C13 single 1.092 0.020
PVE H132 C13 single 1.092 0.020
PVE H11 N11 single 1.010 0.020
PVE H121 C12 single 1.092 0.020
PVE H122 C12 single 1.092 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
PVE OXT C15 O16 123.000 3.000
PVE OXT C15 C14 118.500 3.000
PVE O16 C15 C14 118.500 3.000
PVE C15 C14 H14 108.810 3.000
PVE C15 C14 C13 109.470 3.000
PVE C15 C14 N1 109.500 3.000
PVE H14 C14 C13 108.340 3.000
PVE H14 C14 N1 109.470 3.000
PVE C13 C14 N1 109.470 3.000
PVE C14 C13 H131 109.470 3.000
PVE C14 C13 H132 109.470 3.000
PVE C14 C13 C12 111.000 3.000
PVE H131 C13 H132 107.900 3.000
PVE H131 C13 C12 109.470 3.000
PVE H132 C13 C12 109.470 3.000
PVE C13 C12 H121 109.470 3.000
PVE C13 C12 H122 109.470 3.000
PVE C13 C12 N11 112.000 3.000
PVE H121 C12 H122 107.900 3.000
PVE H121 C12 N11 109.470 3.000
PVE H122 C12 N11 109.470 3.000
PVE C12 N11 H11 118.500 3.000
PVE C12 N11 C2 120.000 3.000
PVE H11 N11 C2 120.000 3.000
PVE N11 C2 N1 120.000 3.000
PVE N11 C2 C3 120.000 3.000
PVE N1 C2 C3 120.000 3.000
PVE C2 N1 C9 120.000 3.000
PVE C2 N1 C14 120.000 3.000
PVE C9 N1 C14 120.000 3.000
PVE N1 C9 C8 120.000 3.000
PVE N1 C9 C10 120.000 3.000
PVE C8 C9 C10 120.000 3.000
PVE C9 C8 H8 120.000 3.000
PVE C9 C8 C7 120.000 3.000
PVE H8 C8 C7 120.000 3.000
PVE C8 C7 O26 120.000 3.000
PVE C8 C7 C6 120.000 3.000
PVE O26 C7 C6 120.000 3.000
PVE C7 O26 H26 109.470 3.000
PVE C7 C6 O25 120.000 3.000
PVE C7 C6 C5 120.000 3.000
PVE O25 C6 C5 120.000 3.000
PVE C6 O25 H25 109.470 3.000
PVE C6 C5 H5 120.000 3.000
PVE C6 C5 C10 120.000 3.000
PVE H5 C5 C10 120.000 3.000
PVE C9 C10 C4 120.000 3.000
PVE C9 C10 C5 120.000 3.000
PVE C4 C10 C5 120.000 3.000
PVE C10 C4 H4 120.000 3.000
PVE C10 C4 C3 120.000 3.000
PVE H4 C4 C3 120.000 3.000
PVE C2 C3 N17 120.000 3.000
PVE C2 C3 C4 120.000 3.000
PVE N17 C3 C4 120.000 3.000
PVE C3 N17 H17 120.000 3.000
PVE C3 N17 C18 120.000 3.000
PVE H17 N17 C18 120.000 3.000
PVE N17 C18 O19 123.000 3.000
PVE N17 C18 C20 116.500 3.000
PVE O19 C18 C20 120.500 3.000
PVE C18 C20 H201 109.470 3.000
PVE C18 C20 H202 109.470 3.000
PVE C18 C20 C21 109.470 3.000
PVE H201 C20 H202 107.900 3.000
PVE H201 C20 C21 109.470 3.000
PVE H202 C20 C21 109.470 3.000
PVE C20 C21 H211 109.470 3.000
PVE C20 C21 H212 109.470 3.000
PVE C20 C21 C22 109.470 3.000
PVE H211 C21 H212 107.900 3.000
PVE H211 C21 C22 109.470 3.000
PVE H212 C21 C22 109.470 3.000
PVE C21 C22 O23 118.500 3.000
PVE C21 C22 O24 118.500 3.000
PVE O23 C22 O24 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
PVE var_1 OXT C15 C14 C13 -98.977 20.000 3
PVE var_2 C15 C14 C13 C12 -60.000 20.000 3
PVE var_3 C14 C13 C12 N11 -30.000 20.000 3
PVE var_4 C13 C12 N11 C2 0.000 20.000 3
PVE var_5 C12 N11 C2 C3 180.000 20.000 1
PVE CONST_1 N11 C2 N1 C9 180.000 0.000 0
PVE var_6 C2 N1 C14 C15 90.000 20.000 1
PVE CONST_2 C2 N1 C9 C10 0.000 0.000 0
PVE CONST_3 N1 C9 C8 C7 180.000 0.000 0
PVE CONST_4 C9 C8 C7 C6 0.000 0.000 0
PVE var_7 C8 C7 O26 H26 103.086 20.000 1
PVE CONST_5 C8 C7 C6 C5 0.000 0.000 0
PVE var_8 C7 C6 O25 H25 102.757 20.000 1
PVE CONST_6 C7 C6 C5 C10 0.000 0.000 0
PVE CONST_7 N1 C9 C10 C4 0.000 0.000 0
PVE CONST_8 C9 C10 C5 C6 0.000 0.000 0
PVE CONST_9 C9 C10 C4 C3 0.000 0.000 0
PVE CONST_10 N11 C2 C3 N17 0.000 0.000 0
PVE CONST_11 C2 C3 C4 C10 0.000 0.000 0
PVE var_9 C2 C3 N17 C18 81.875 20.000 1
PVE CONST_12 C3 N17 C18 C20 180.000 0.000 0
PVE var_10 N17 C18 C20 C21 -141.963 20.000 3
PVE var_11 C18 C20 C21 C22 -70.808 20.000 3
PVE var_12 C20 C21 C22 O24 150.175 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
PVE chir_01 C14 N1 C15 C13 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
PVE plan-1 C22 0.020
PVE plan-1 O23 0.020
PVE plan-1 O24 0.020
PVE plan-1 C21 0.020
PVE plan-2 C18 0.020
PVE plan-2 C20 0.020
PVE plan-2 O19 0.020
PVE plan-2 N17 0.020
PVE plan-2 H17 0.020
PVE plan-3 N17 0.020
PVE plan-3 C18 0.020
PVE plan-3 C3 0.020
PVE plan-3 H17 0.020
PVE plan-4 C3 0.020
PVE plan-4 N17 0.020
PVE plan-4 C4 0.020
PVE plan-4 C2 0.020
PVE plan-4 N1 0.020
PVE plan-4 C10 0.020
PVE plan-4 H4 0.020
PVE plan-4 C5 0.020
PVE plan-4 C9 0.020
PVE plan-4 C6 0.020
PVE plan-4 C7 0.020
PVE plan-4 C8 0.020
PVE plan-4 H5 0.020
PVE plan-4 O25 0.020
PVE plan-4 O26 0.020
PVE plan-4 H8 0.020
PVE plan-4 C14 0.020
PVE plan-4 N11 0.020
PVE plan-4 H17 0.020
PVE plan-4 H11 0.020
PVE plan-5 C15 0.020
PVE plan-5 C14 0.020
PVE plan-5 O16 0.020
PVE plan-5 OXT 0.020
PVE plan-6 N11 0.020
PVE plan-6 C2 0.020
PVE plan-6 C12 0.020
PVE plan-6 H11 0.020
# ------------------------------------------------------
|
