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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
PCZ PCZ 'PCNOTAXIME GROUP ' non-polymer 40 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCZ
#
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
PCZ O11 O OC -0.500 0.000 0.000 0.000
PCZ C1 C C 0.000 -1.192 0.197 -0.326
PCZ O1 O OC -0.500 -1.460 0.711 -1.435
PCZ C2 C CH1 0.000 -2.303 -0.190 0.615
PCZ H2 H H 0.000 -2.194 0.364 1.558
PCZ C3 C CH1 0.000 -2.235 -1.692 0.896
PCZ H3 H H 0.000 -2.262 -2.241 -0.055
PCZ S1 S S2 0.000 -0.684 -2.072 1.764
PCZ C52 C CH2 0.000 -0.992 -3.779 2.323
PCZ H522 H H 0.000 -0.175 -4.134 2.955
PCZ H521 H H 0.000 -1.110 -4.451 1.471
PCZ N7 N N 0.000 -3.377 -2.083 1.708
PCZ C6 C C 0.000 -3.410 -2.951 2.640
PCZ C61 C C 0.000 -4.724 -3.177 3.301
PCZ O63 O OC -0.500 -5.697 -2.440 3.026
PCZ O62 O OC -0.500 -4.855 -4.104 4.130
PCZ C5 C C 0.000 -2.278 -3.749 3.127
PCZ C51 C C2 0.000 -2.378 -4.437 4.260
PCZ H512 H H 0.000 -3.232 -4.299 4.905
PCZ H511 H H 0.000 -1.606 -5.136 4.540
PCZ N8 N NH1 0.000 -3.594 0.135 0.005
PCZ H8 H H 0.000 -4.104 -0.573 -0.504
PCZ C9 C C 0.000 -4.102 1.378 0.122
PCZ O91 O O 0.000 -3.451 2.252 0.658
PCZ C10 C C 0.000 -5.455 1.679 -0.404
PCZ N11 N N 0.000 -5.990 2.848 -0.194
PCZ O12 O O2 0.000 -5.237 3.869 0.435
PCZ C13 C CH3 0.000 -5.949 5.097 0.602
PCZ H133 H H 0.000 -6.245 5.466 -0.346
PCZ H132 H H 0.000 -6.808 4.930 1.199
PCZ H131 H H 0.000 -5.322 5.807 1.076
PCZ C14 C CR5 0.000 -6.196 0.652 -1.168
PCZ N18 N NRD5 0.000 -5.747 -0.595 -1.310
PCZ C17 C CR5 0.000 -6.486 -1.410 -1.998
PCZ N19 N NH2 0.000 -6.190 -2.739 -2.249
PCZ H192 H H 0.000 -5.340 -3.156 -1.882
PCZ H191 H H 0.000 -6.820 -3.312 -2.802
PCZ S16 S S2 0.000 -7.920 -0.561 -2.569
PCZ C15 C CR15 0.000 -7.370 0.912 -1.775
PCZ H15 H H 0.000 -7.888 1.864 -1.775
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
PCZ O11 n/a C1 START
PCZ C1 O11 C2 .
PCZ O1 C1 . .
PCZ C2 C1 N8 .
PCZ H2 C2 . .
PCZ C3 C2 N7 .
PCZ H3 C3 . .
PCZ S1 C3 C52 .
PCZ C52 S1 H521 .
PCZ H522 C52 . .
PCZ H521 C52 . .
PCZ N7 C3 C6 .
PCZ C6 N7 C5 .
PCZ C61 C6 O62 .
PCZ O63 C61 . .
PCZ O62 C61 . .
PCZ C5 C6 C51 .
PCZ C51 C5 H511 .
PCZ H512 C51 . .
PCZ H511 C51 . .
PCZ N8 C2 C9 .
PCZ H8 N8 . .
PCZ C9 N8 C10 .
PCZ O91 C9 . .
PCZ C10 C9 C14 .
PCZ N11 C10 O12 .
PCZ O12 N11 C13 .
PCZ C13 O12 H131 .
PCZ H133 C13 . .
PCZ H132 C13 . .
PCZ H131 C13 . .
PCZ C14 C10 N18 .
PCZ N18 C14 C17 .
PCZ C17 N18 S16 .
PCZ N19 C17 H191 .
PCZ H192 N19 . .
PCZ H191 N19 . .
PCZ S16 C17 C15 .
PCZ C15 S16 H15 .
PCZ H15 C15 . END
PCZ C5 C52 . ADD
PCZ C14 C15 . 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
PCZ O1 C1 deloc 1.250 0.020
PCZ C2 C1 single 1.500 0.020
PCZ C1 O11 deloc 1.250 0.020
PCZ C3 C2 single 1.524 0.020
PCZ N8 C2 single 1.450 0.020
PCZ H2 C2 single 1.099 0.020
PCZ N7 C3 single 1.455 0.020
PCZ S1 C3 single 1.765 0.020
PCZ H3 C3 single 1.099 0.020
PCZ C51 C5 double 1.320 0.020
PCZ C5 C52 single 1.510 0.020
PCZ C5 C6 single 1.460 0.020
PCZ H511 C51 single 1.077 0.020
PCZ H512 C51 single 1.077 0.020
PCZ C52 S1 single 1.762 0.020
PCZ H521 C52 single 1.092 0.020
PCZ H522 C52 single 1.092 0.020
PCZ C61 C6 single 1.460 0.020
PCZ C6 N7 double 1.260 0.020
PCZ O62 C61 deloc 1.250 0.020
PCZ O63 C61 deloc 1.250 0.020
PCZ C9 N8 single 1.330 0.020
PCZ H8 N8 single 1.010 0.020
PCZ O91 C9 double 1.220 0.020
PCZ C10 C9 single 1.460 0.020
PCZ N11 C10 double 1.260 0.020
PCZ C14 C10 single 1.490 0.020
PCZ O12 N11 single 1.255 0.020
PCZ C13 O12 single 1.426 0.020
PCZ H131 C13 single 1.059 0.020
PCZ H132 C13 single 1.059 0.020
PCZ H133 C13 single 1.059 0.020
PCZ C14 C15 double 1.387 0.020
PCZ N18 C14 single 1.350 0.020
PCZ C15 S16 single 1.745 0.020
PCZ H15 C15 single 1.083 0.020
PCZ S16 C17 single 1.745 0.020
PCZ C17 N18 double 1.350 0.020
PCZ N19 C17 single 1.355 0.020
PCZ H191 N19 single 1.010 0.020
PCZ H192 N19 single 1.010 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
PCZ O11 C1 O1 123.000 3.000
PCZ O11 C1 C2 118.500 3.000
PCZ O1 C1 C2 118.500 3.000
PCZ C1 C2 H2 108.810 3.000
PCZ C1 C2 C3 109.470 3.000
PCZ C1 C2 N8 111.600 3.000
PCZ H2 C2 C3 108.340 3.000
PCZ H2 C2 N8 108.550 3.000
PCZ C3 C2 N8 110.000 3.000
PCZ C2 C3 H3 108.340 3.000
PCZ C2 C3 S1 109.500 3.000
PCZ C2 C3 N7 105.000 3.000
PCZ H3 C3 S1 109.500 3.000
PCZ H3 C3 N7 109.470 3.000
PCZ S1 C3 N7 109.500 3.000
PCZ C3 S1 C52 101.397 3.000
PCZ S1 C52 H522 109.500 3.000
PCZ S1 C52 H521 109.500 3.000
PCZ S1 C52 C5 109.500 3.000
PCZ H522 C52 H521 107.900 3.000
PCZ H522 C52 C5 109.470 3.000
PCZ H521 C52 C5 109.470 3.000
PCZ C3 N7 C6 121.000 3.000
PCZ N7 C6 C61 116.500 3.000
PCZ N7 C6 C5 116.500 3.000
PCZ C61 C6 C5 120.000 3.000
PCZ C6 C61 O63 120.000 3.000
PCZ C6 C61 O62 120.000 3.000
PCZ O63 C61 O62 123.000 3.000
PCZ C6 C5 C51 120.000 3.000
PCZ C6 C5 C52 120.000 3.000
PCZ C51 C5 C52 120.000 3.000
PCZ C5 C51 H512 120.000 3.000
PCZ C5 C51 H511 120.000 3.000
PCZ H512 C51 H511 120.000 3.000
PCZ C2 N8 H8 118.500 3.000
PCZ C2 N8 C9 121.500 3.000
PCZ H8 N8 C9 120.000 3.000
PCZ N8 C9 O91 123.000 3.000
PCZ N8 C9 C10 120.000 3.000
PCZ O91 C9 C10 120.500 3.000
PCZ C9 C10 N11 116.500 3.000
PCZ C9 C10 C14 120.000 3.000
PCZ N11 C10 C14 120.000 3.000
PCZ C10 N11 O12 120.000 3.000
PCZ N11 O12 C13 120.000 3.000
PCZ O12 C13 H133 109.470 3.000
PCZ O12 C13 H132 109.470 3.000
PCZ O12 C13 H131 109.470 3.000
PCZ H133 C13 H132 109.470 3.000
PCZ H133 C13 H131 109.470 3.000
PCZ H132 C13 H131 109.470 3.000
PCZ C10 C14 N18 126.000 3.000
PCZ C10 C14 C15 126.000 3.000
PCZ N18 C14 C15 108.000 3.000
PCZ C14 N18 C17 108.000 3.000
PCZ N18 C17 N19 108.000 3.000
PCZ N18 C17 S16 108.000 3.000
PCZ N19 C17 S16 108.000 3.000
PCZ C17 N19 H192 120.000 3.000
PCZ C17 N19 H191 120.000 3.000
PCZ H192 N19 H191 120.000 3.000
PCZ C17 S16 C15 90.143 3.000
PCZ S16 C15 H15 108.000 3.000
PCZ S16 C15 C14 108.000 3.000
PCZ H15 C15 C14 126.000 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
PCZ var_1 O11 C1 C2 N8 -179.732 20.000 3
PCZ var_2 C1 C2 C3 N7 -174.979 20.000 3
PCZ var_3 C2 C3 S1 C52 180.000 20.000 1
PCZ var_4 C3 S1 C52 C5 -60.000 20.000 1
PCZ var_5 C2 C3 N7 C6 -150.000 20.000 3
PCZ CONST_1 C3 N7 C6 C5 0.000 0.000 0
PCZ var_6 N7 C6 C61 O62 173.012 20.000 1
PCZ var_7 N7 C6 C5 C51 180.000 20.000 1
PCZ var_8 C6 C5 C52 S1 30.000 20.000 3
PCZ CONST_2 C6 C5 C51 H511 170.802 0.000 0
PCZ var_9 C1 C2 N8 C9 -84.954 20.000 3
PCZ CONST_3 C2 N8 C9 C10 180.000 0.000 0
PCZ var_10 N8 C9 C10 C14 -5.761 20.000 1
PCZ CONST_4 C9 C10 N11 O12 0.000 0.000 0
PCZ var_11 C10 N11 O12 C13 -179.994 20.000 1
PCZ var_12 N11 O12 C13 H131 -179.996 20.000 1
PCZ var_13 C9 C10 C14 N18 6.173 20.000 1
PCZ CONST_5 C10 C14 C15 S16 180.000 0.000 0
PCZ CONST_6 C10 C14 N18 C17 180.000 0.000 0
PCZ CONST_7 C14 N18 C17 S16 0.000 0.000 0
PCZ CONST_8 N18 C17 N19 H191 -179.676 0.000 0
PCZ CONST_9 N18 C17 S16 C15 0.000 0.000 0
PCZ CONST_10 C17 S16 C15 C14 0.000 0.000 0
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
PCZ chir_01 C2 C1 C3 N8 positiv
PCZ chir_02 C3 C2 N7 S1 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
PCZ plan-1 C1 0.020
PCZ plan-1 O1 0.020
PCZ plan-1 C2 0.020
PCZ plan-1 O11 0.020
PCZ plan-2 C5 0.020
PCZ plan-2 C51 0.020
PCZ plan-2 C52 0.020
PCZ plan-2 C6 0.020
PCZ plan-2 H511 0.020
PCZ plan-2 H512 0.020
PCZ plan-3 C6 0.020
PCZ plan-3 C5 0.020
PCZ plan-3 C61 0.020
PCZ plan-3 N7 0.020
PCZ plan-4 C61 0.020
PCZ plan-4 C6 0.020
PCZ plan-4 O62 0.020
PCZ plan-4 O63 0.020
PCZ plan-5 N7 0.020
PCZ plan-5 C3 0.020
PCZ plan-5 C6 0.020
PCZ plan-6 N8 0.020
PCZ plan-6 C2 0.020
PCZ plan-6 C9 0.020
PCZ plan-6 H8 0.020
PCZ plan-7 C9 0.020
PCZ plan-7 N8 0.020
PCZ plan-7 O91 0.020
PCZ plan-7 C10 0.020
PCZ plan-7 H8 0.020
PCZ plan-8 C10 0.020
PCZ plan-8 C9 0.020
PCZ plan-8 N11 0.020
PCZ plan-8 C14 0.020
PCZ plan-8 O12 0.020
PCZ plan-9 C14 0.020
PCZ plan-9 C10 0.020
PCZ plan-9 C15 0.020
PCZ plan-9 N18 0.020
PCZ plan-9 S16 0.020
PCZ plan-9 C17 0.020
PCZ plan-9 H15 0.020
PCZ plan-9 N19 0.020
PCZ plan-9 H192 0.020
PCZ plan-9 H191 0.020
PCZ plan-10 N19 0.020
PCZ plan-10 C17 0.020
PCZ plan-10 H191 0.020
PCZ plan-10 H192 0.020
# ------------------------------------------------------
|
