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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
CZB CZB '(2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2' non-polymer 56 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CZB
#
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
CZB BR17 BR BR 0.000 0.000 0.000 0.000
CZB C14 C CR6 0.000 -1.737 0.727 -0.180
CZB C13 C CR16 0.000 -2.104 1.360 -1.354
CZB H13 H H 0.000 -1.397 1.440 -2.170
CZB C12 C CR16 0.000 -3.373 1.890 -1.484
CZB H12 H H 0.000 -3.661 2.385 -2.403
CZB C15 C CR16 0.000 -2.640 0.626 0.863
CZB H15 H H 0.000 -2.354 0.127 1.780
CZB C16 C CR16 0.000 -3.908 1.163 0.733
CZB H16 H H 0.000 -4.612 1.093 1.553
CZB C11 C CR6 0.000 -4.275 1.790 -0.442
CZB C10 C CH2 0.000 -5.660 2.369 -0.585
CZB H101 H H 0.000 -5.625 3.231 -1.256
CZB H102 H H 0.000 -6.024 2.686 0.394
CZB C2 C CT 0.000 -6.599 1.309 -1.163
CZB C3 C CR5 0.000 -8.012 1.852 -1.271
CZB O18 O O 0.000 -8.395 2.797 -1.928
CZB O33 O O2 0.000 -6.132 0.869 -2.439
CZB O34 O OH1 0.000 -7.148 -0.049 -2.970
CZB H34 H H 0.000 -7.046 -0.485 -3.848
CZB N1 N NRD5 0.000 -6.726 0.170 -0.238
CZB C9 C CR56 0.000 -7.954 0.081 0.109
CZB N4 N NR56 0.000 -8.749 1.054 -0.478
CZB C8 C CH1 0.000 -8.576 -0.939 1.051
CZB H8 H H 0.000 -7.848 -1.245 1.815
CZB C26 C CH2 0.000 -9.062 -2.158 0.265
CZB H261 H H 0.000 -9.738 -1.833 -0.529
CZB H262 H H 0.000 -9.592 -2.836 0.937
CZB C27 C CR6 0.000 -7.880 -2.871 -0.340
CZB C32 C CR16 0.000 -7.516 -2.616 -1.648
CZB H32 H H 0.000 -8.082 -1.907 -2.240
CZB C31 C CR16 0.000 -6.429 -3.266 -2.203
CZB H31 H H 0.000 -6.140 -3.063 -3.226
CZB C30 C CR16 0.000 -5.711 -4.176 -1.449
CZB H30 H H 0.000 -4.861 -4.688 -1.884
CZB C29 C CR16 0.000 -6.078 -4.434 -0.142
CZB H29 H H 0.000 -5.516 -5.148 0.448
CZB C28 C CR16 0.000 -7.163 -3.782 0.413
CZB H28 H H 0.000 -7.451 -3.985 1.437
CZB N7 N NR16 0.000 -9.719 -0.244 1.683
CZB HN7 H H 0.000 -9.864 -0.280 2.713
CZB C6 C CR6 0.000 -10.604 0.468 0.853
CZB C5 C CR16 0.000 -10.128 1.127 -0.224
CZB H5 H H 0.000 -10.788 1.693 -0.871
CZB C19 C CR6 0.000 -12.051 0.495 1.159
CZB C24 C CR16 0.000 -12.725 -0.691 1.458
CZB H24 H H 0.000 -12.190 -1.632 1.464
CZB C23 C CR16 0.000 -14.072 -0.660 1.748
CZB H23 H H 0.000 -14.594 -1.578 1.987
CZB C22 C CR6 0.000 -14.761 0.545 1.732
CZB O25 O OH1 0.000 -16.091 0.569 2.013
CZB H25 H H 0.000 -16.595 0.455 1.196
CZB C21 C CR16 0.000 -14.096 1.725 1.431
CZB H21 H H 0.000 -14.637 2.663 1.420
CZB C20 C CR16 0.000 -12.748 1.705 1.144
CZB H20 H H 0.000 -12.230 2.626 0.908
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
CZB BR17 n/a C14 START
CZB C14 BR17 C15 .
CZB C13 C14 C12 .
CZB H13 C13 . .
CZB C12 C13 H12 .
CZB H12 C12 . .
CZB C15 C14 C16 .
CZB H15 C15 . .
CZB C16 C15 C11 .
CZB H16 C16 . .
CZB C11 C16 C10 .
CZB C10 C11 C2 .
CZB H101 C10 . .
CZB H102 C10 . .
CZB C2 C10 N1 .
CZB C3 C2 O18 .
CZB O18 C3 . .
CZB O33 C2 O34 .
CZB O34 O33 H34 .
CZB H34 O34 . .
CZB N1 C2 C9 .
CZB C9 N1 C8 .
CZB N4 C9 . .
CZB C8 C9 N7 .
CZB H8 C8 . .
CZB C26 C8 C27 .
CZB H261 C26 . .
CZB H262 C26 . .
CZB C27 C26 C32 .
CZB C32 C27 C31 .
CZB H32 C32 . .
CZB C31 C32 C30 .
CZB H31 C31 . .
CZB C30 C31 C29 .
CZB H30 C30 . .
CZB C29 C30 C28 .
CZB H29 C29 . .
CZB C28 C29 H28 .
CZB H28 C28 . .
CZB N7 C8 C6 .
CZB HN7 N7 . .
CZB C6 N7 C19 .
CZB C5 C6 H5 .
CZB H5 C5 . .
CZB C19 C6 C24 .
CZB C24 C19 C23 .
CZB H24 C24 . .
CZB C23 C24 C22 .
CZB H23 C23 . .
CZB C22 C23 C21 .
CZB O25 C22 H25 .
CZB H25 O25 . .
CZB C21 C22 C20 .
CZB H21 C21 . .
CZB C20 C21 H20 .
CZB H20 C20 . END
CZB C3 N4 . ADD
CZB N4 C5 . ADD
CZB C27 C28 . ADD
CZB C19 C20 . ADD
CZB C11 C12 . 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
CZB O18 C3 double 1.285 0.020
CZB C3 N4 single 1.337 0.020
CZB C3 C2 single 1.500 0.020
CZB N4 C5 single 1.337 0.020
CZB N4 C9 single 1.337 0.020
CZB C5 C6 double 1.390 0.020
CZB H5 C5 single 1.083 0.020
CZB C8 C9 single 1.460 0.020
CZB C9 N1 double 1.350 0.020
CZB C26 C8 single 1.524 0.020
CZB N7 C8 single 1.465 0.020
CZB H8 C8 single 1.099 0.020
CZB C27 C26 single 1.511 0.020
CZB H261 C26 single 1.092 0.020
CZB H262 C26 single 1.092 0.020
CZB C27 C28 double 1.390 0.020
CZB C32 C27 single 1.390 0.020
CZB C28 C29 single 1.390 0.020
CZB H28 C28 single 1.083 0.020
CZB C29 C30 double 1.390 0.020
CZB H29 C29 single 1.083 0.020
CZB C30 C31 single 1.390 0.020
CZB H30 C30 single 1.083 0.020
CZB C31 C32 double 1.390 0.020
CZB H31 C31 single 1.083 0.020
CZB H32 C32 single 1.083 0.020
CZB C6 N7 single 1.337 0.020
CZB HN7 N7 single 1.040 0.020
CZB C19 C6 single 1.487 0.020
CZB C19 C20 double 1.390 0.020
CZB C24 C19 single 1.390 0.020
CZB C20 C21 single 1.390 0.020
CZB H20 C20 single 1.083 0.020
CZB C21 C22 double 1.390 0.020
CZB H21 C21 single 1.083 0.020
CZB C23 C24 double 1.390 0.020
CZB H24 C24 single 1.083 0.020
CZB C22 C23 single 1.390 0.020
CZB H23 C23 single 1.083 0.020
CZB O25 C22 single 1.362 0.020
CZB H25 O25 single 0.967 0.020
CZB N1 C2 single 1.464 0.020
CZB O33 C2 single 1.426 0.020
CZB C2 C10 single 1.524 0.020
CZB O34 O33 single 1.369 0.020
CZB H34 O34 single 0.967 0.020
CZB C10 C11 single 1.511 0.020
CZB H101 C10 single 1.092 0.020
CZB H102 C10 single 1.092 0.020
CZB C11 C12 double 1.390 0.020
CZB C11 C16 single 1.390 0.020
CZB C12 C13 single 1.390 0.020
CZB H12 C12 single 1.083 0.020
CZB C13 C14 double 1.390 0.020
CZB H13 C13 single 1.083 0.020
CZB C14 BR17 single 1.890 0.020
CZB C15 C14 single 1.390 0.020
CZB C16 C15 double 1.390 0.020
CZB H15 C15 single 1.083 0.020
CZB H16 C16 single 1.083 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
CZB BR17 C14 C13 120.000 3.000
CZB BR17 C14 C15 120.000 3.000
CZB C13 C14 C15 120.000 3.000
CZB C14 C13 H13 120.000 3.000
CZB C14 C13 C12 120.000 3.000
CZB H13 C13 C12 120.000 3.000
CZB C13 C12 H12 120.000 3.000
CZB C13 C12 C11 120.000 3.000
CZB H12 C12 C11 120.000 3.000
CZB C14 C15 H15 120.000 3.000
CZB C14 C15 C16 120.000 3.000
CZB H15 C15 C16 120.000 3.000
CZB C15 C16 H16 120.000 3.000
CZB C15 C16 C11 120.000 3.000
CZB H16 C16 C11 120.000 3.000
CZB C16 C11 C10 120.000 3.000
CZB C16 C11 C12 120.000 3.000
CZB C10 C11 C12 120.000 3.000
CZB C11 C10 H101 109.470 3.000
CZB C11 C10 H102 109.470 3.000
CZB C11 C10 C2 109.470 3.000
CZB H101 C10 H102 107.900 3.000
CZB H101 C10 C2 109.470 3.000
CZB H102 C10 C2 109.470 3.000
CZB C10 C2 C3 109.470 3.000
CZB C10 C2 O33 109.470 3.000
CZB C10 C2 N1 109.500 3.000
CZB C3 C2 O33 109.500 3.000
CZB C3 C2 N1 109.500 3.000
CZB O33 C2 N1 109.500 3.000
CZB C2 C3 O18 108.000 3.000
CZB C2 C3 N4 108.000 3.000
CZB O18 C3 N4 108.000 3.000
CZB C2 O33 O34 120.000 3.000
CZB O33 O34 H34 120.000 3.000
CZB C2 N1 C9 108.000 3.000
CZB N1 C9 N4 108.000 3.000
CZB N1 C9 C8 120.000 3.000
CZB N4 C9 C8 120.000 3.000
CZB C9 N4 C3 108.000 3.000
CZB C9 N4 C5 120.000 3.000
CZB C3 N4 C5 132.000 3.000
CZB C9 C8 H8 109.500 3.000
CZB C9 C8 C26 109.500 3.000
CZB C9 C8 N7 109.500 3.000
CZB H8 C8 C26 108.340 3.000
CZB H8 C8 N7 109.500 3.000
CZB C26 C8 N7 109.500 3.000
CZB C8 C26 H261 109.470 3.000
CZB C8 C26 H262 109.470 3.000
CZB C8 C26 C27 109.470 3.000
CZB H261 C26 H262 107.900 3.000
CZB H261 C26 C27 109.470 3.000
CZB H262 C26 C27 109.470 3.000
CZB C26 C27 C32 120.000 3.000
CZB C26 C27 C28 120.000 3.000
CZB C32 C27 C28 120.000 3.000
CZB C27 C32 H32 120.000 3.000
CZB C27 C32 C31 120.000 3.000
CZB H32 C32 C31 120.000 3.000
CZB C32 C31 H31 120.000 3.000
CZB C32 C31 C30 120.000 3.000
CZB H31 C31 C30 120.000 3.000
CZB C31 C30 H30 120.000 3.000
CZB C31 C30 C29 120.000 3.000
CZB H30 C30 C29 120.000 3.000
CZB C30 C29 H29 120.000 3.000
CZB C30 C29 C28 120.000 3.000
CZB H29 C29 C28 120.000 3.000
CZB C29 C28 H28 120.000 3.000
CZB C29 C28 C27 120.000 3.000
CZB H28 C28 C27 120.000 3.000
CZB C8 N7 HN7 120.000 3.000
CZB C8 N7 C6 120.000 3.000
CZB HN7 N7 C6 120.000 3.000
CZB N7 C6 C5 120.000 3.000
CZB N7 C6 C19 120.000 3.000
CZB C5 C6 C19 120.000 3.000
CZB C6 C5 H5 120.000 3.000
CZB C6 C5 N4 120.000 3.000
CZB H5 C5 N4 120.000 3.000
CZB C6 C19 C24 120.000 3.000
CZB C6 C19 C20 120.000 3.000
CZB C24 C19 C20 120.000 3.000
CZB C19 C24 H24 120.000 3.000
CZB C19 C24 C23 120.000 3.000
CZB H24 C24 C23 120.000 3.000
CZB C24 C23 H23 120.000 3.000
CZB C24 C23 C22 120.000 3.000
CZB H23 C23 C22 120.000 3.000
CZB C23 C22 O25 120.000 3.000
CZB C23 C22 C21 120.000 3.000
CZB O25 C22 C21 120.000 3.000
CZB C22 O25 H25 109.470 3.000
CZB C22 C21 H21 120.000 3.000
CZB C22 C21 C20 120.000 3.000
CZB H21 C21 C20 120.000 3.000
CZB C21 C20 H20 120.000 3.000
CZB C21 C20 C19 120.000 3.000
CZB H20 C20 C19 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
CZB CONST_1 BR17 C14 C13 C12 180.000 0.000 0
CZB CONST_2 C14 C13 C12 C11 0.000 0.000 0
CZB CONST_3 BR17 C14 C15 C16 180.000 0.000 0
CZB CONST_4 C14 C15 C16 C11 0.000 0.000 0
CZB CONST_5 C15 C16 C11 C10 180.000 0.000 0
CZB CONST_6 C16 C11 C12 C13 0.000 0.000 0
CZB var_1 C16 C11 C10 C2 -90.260 20.000 2
CZB var_2 C11 C10 C2 N1 63.386 20.000 1
CZB var_3 C10 C2 C3 O18 60.000 20.000 1
CZB CONST_7 C2 C3 N4 C9 0.000 0.000 0
CZB var_4 C10 C2 O33 O34 -174.968 20.000 1
CZB var_5 C2 O33 O34 H34 -179.967 20.000 1
CZB CONST_8 C10 C2 N1 C9 120.000 0.000 0
CZB CONST_9 C2 N1 C9 C8 180.000 0.000 0
CZB CONST_10 N1 C9 N4 C3 0.000 0.000 0
CZB CONST_11 C9 N4 C5 C6 30.000 0.000 0
CZB CONST_12 N1 C9 C8 N7 150.000 0.000 0
CZB var_6 C9 C8 C26 C27 65.418 20.000 3
CZB var_7 C8 C26 C27 C32 -96.274 20.000 2
CZB CONST_13 C26 C27 C28 C29 180.000 0.000 0
CZB CONST_14 C26 C27 C32 C31 180.000 0.000 0
CZB CONST_15 C27 C32 C31 C30 0.000 0.000 0
CZB CONST_16 C32 C31 C30 C29 0.000 0.000 0
CZB CONST_17 C31 C30 C29 C28 0.000 0.000 0
CZB CONST_18 C30 C29 C28 C27 0.000 0.000 0
CZB CONST_19 C9 C8 N7 C6 60.000 0.000 0
CZB CONST_20 C8 N7 C6 C19 150.000 0.000 0
CZB CONST_21 N7 C6 C5 N4 0.000 0.000 0
CZB CONST_22 N7 C6 C19 C24 0.000 0.000 0
CZB CONST_23 C6 C19 C20 C21 180.000 0.000 0
CZB CONST_24 C6 C19 C24 C23 180.000 0.000 0
CZB CONST_25 C19 C24 C23 C22 0.000 0.000 0
CZB CONST_26 C24 C23 C22 C21 0.000 0.000 0
CZB var_8 C23 C22 O25 H25 -90.033 20.000 1
CZB CONST_27 C23 C22 C21 C20 0.000 0.000 0
CZB CONST_28 C22 C21 C20 C19 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
CZB chir_01 C8 C9 C26 N7 positiv
CZB chir_02 C2 C3 N1 O33 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
CZB plan-1 C3 0.020
CZB plan-1 O18 0.020
CZB plan-1 N4 0.020
CZB plan-1 C2 0.020
CZB plan-1 N1 0.020
CZB plan-1 C5 0.020
CZB plan-1 C9 0.020
CZB plan-1 C8 0.020
CZB plan-1 N7 0.020
CZB plan-1 C6 0.020
CZB plan-1 H5 0.020
CZB plan-1 HN7 0.020
CZB plan-1 C19 0.020
CZB plan-2 C27 0.020
CZB plan-2 C26 0.020
CZB plan-2 C28 0.020
CZB plan-2 C32 0.020
CZB plan-2 C29 0.020
CZB plan-2 C30 0.020
CZB plan-2 C31 0.020
CZB plan-2 H28 0.020
CZB plan-2 H29 0.020
CZB plan-2 H30 0.020
CZB plan-2 H31 0.020
CZB plan-2 H32 0.020
CZB plan-3 C19 0.020
CZB plan-3 C6 0.020
CZB plan-3 C20 0.020
CZB plan-3 C24 0.020
CZB plan-3 C21 0.020
CZB plan-3 C23 0.020
CZB plan-3 C22 0.020
CZB plan-3 H20 0.020
CZB plan-3 H21 0.020
CZB plan-3 H24 0.020
CZB plan-3 H23 0.020
CZB plan-3 O25 0.020
CZB plan-4 C11 0.020
CZB plan-4 C10 0.020
CZB plan-4 C12 0.020
CZB plan-4 C16 0.020
CZB plan-4 C13 0.020
CZB plan-4 C14 0.020
CZB plan-4 C15 0.020
CZB plan-4 H12 0.020
CZB plan-4 H13 0.020
CZB plan-4 BR17 0.020
CZB plan-4 H15 0.020
CZB plan-4 H16 0.020
# ------------------------------------------------------
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