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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
LAB LAB 'LATRUNCULIN B ' non-polymer 56 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LAB
#
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
LAB O1 O O -0.500 0.000 0.000 0.000
LAB C1 C C 0.000 0.164 -0.899 -0.855
LAB O2 O O2 -0.500 -0.828 -1.479 -1.349
LAB C2 C C1 0.000 1.514 -1.294 -1.268
LAB H2 H H 0.000 1.612 -2.111 -1.963
LAB C3 C C 0.000 2.621 -0.705 -0.838
LAB C19 C CH3 0.000 3.950 -1.224 -1.356
LAB H193 H H 0.000 3.824 -1.613 -2.335
LAB H192 H H 0.000 4.656 -0.434 -1.382
LAB H191 H H 0.000 4.306 -1.992 -0.718
LAB C4 C CH2 0.000 2.627 0.439 0.133
LAB H41 H H 0.000 3.389 0.255 0.893
LAB H42 H H 0.000 1.647 0.502 0.611
LAB C5 C CH2 0.000 2.930 1.755 -0.589
LAB H51 H H 0.000 2.510 1.717 -1.597
LAB H52 H H 0.000 4.012 1.889 -0.652
LAB C6 C C1 0.000 2.327 2.899 0.160
LAB H6 H H 0.000 2.869 3.177 1.048
LAB C7 C C1 0.000 1.285 3.610 -0.060
LAB H7 H H 0.000 1.121 4.373 0.683
LAB C8 C CH1 0.000 0.248 3.595 -1.141
LAB H8 H H 0.000 0.371 4.515 -1.730
LAB C20 C CH3 0.000 0.387 2.423 -2.090
LAB H203 H H 0.000 1.357 2.429 -2.515
LAB H202 H H 0.000 0.239 1.520 -1.558
LAB H201 H H 0.000 -0.337 2.506 -2.858
LAB C9 C CH2 0.000 -1.134 3.646 -0.489
LAB H91 H H 0.000 -1.423 4.697 -0.434
LAB H92 H H 0.000 -1.027 3.245 0.521
LAB C10 C CH2 0.000 -2.202 2.863 -1.238
LAB H101 H H 0.000 -1.933 2.809 -2.295
LAB H102 H H 0.000 -3.161 3.374 -1.133
LAB C11 C CH1 0.000 -2.310 1.450 -0.665
LAB H11 H H 0.000 -1.449 1.261 -0.008
LAB C12 C CH2 0.000 -2.317 0.414 -1.790
LAB H121 H H 0.000 -1.461 0.578 -2.447
LAB H122 H H 0.000 -3.240 0.503 -2.367
LAB C13 C CH1 0.000 -2.230 -0.987 -1.175
LAB H13 H H 0.000 -2.926 -1.662 -1.693
LAB C14 C CH2 0.000 -2.576 -0.935 0.309
LAB H142 H H 0.000 -1.699 -0.577 0.854
LAB H141 H H 0.000 -2.820 -1.946 0.641
LAB O3 O O2 0.000 -3.514 1.307 0.089
LAB C15 C CT 0.000 -3.759 -0.009 0.581
LAB O4 O OH1 0.000 -3.969 0.065 1.998
LAB HO4 H H 0.000 -3.177 0.421 2.423
LAB C16 C CH1 0.000 -5.023 -0.574 -0.071
LAB H16 H H 0.000 -4.863 -0.650 -1.156
LAB N1 N NH1 0.000 -5.278 -1.893 0.461
LAB HN1 H H 0.000 -4.594 -2.630 0.360
LAB C17 C CH2 0.000 -6.193 0.381 0.195
LAB H172 H H 0.000 -6.640 0.752 -0.730
LAB H171 H H 0.000 -5.900 1.227 0.820
LAB S1 S S2 0.000 -7.403 -0.645 1.088
LAB C18 C C 0.000 -6.430 -2.121 1.086
LAB O5 O O 0.000 -6.765 -3.182 1.576
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
LAB O1 n/a C1 START
LAB C1 O1 C2 .
LAB O2 C1 . .
LAB C2 C1 C3 .
LAB H2 C2 . .
LAB C3 C2 C4 .
LAB C19 C3 H191 .
LAB H193 C19 . .
LAB H192 C19 . .
LAB H191 C19 . .
LAB C4 C3 C5 .
LAB H41 C4 . .
LAB H42 C4 . .
LAB C5 C4 C6 .
LAB H51 C5 . .
LAB H52 C5 . .
LAB C6 C5 C7 .
LAB H6 C6 . .
LAB C7 C6 C8 .
LAB H7 C7 . .
LAB C8 C7 C9 .
LAB H8 C8 . .
LAB C20 C8 H201 .
LAB H203 C20 . .
LAB H202 C20 . .
LAB H201 C20 . .
LAB C9 C8 C10 .
LAB H91 C9 . .
LAB H92 C9 . .
LAB C10 C9 C11 .
LAB H101 C10 . .
LAB H102 C10 . .
LAB C11 C10 O3 .
LAB H11 C11 . .
LAB C12 C11 C13 .
LAB H121 C12 . .
LAB H122 C12 . .
LAB C13 C12 C14 .
LAB H13 C13 . .
LAB C14 C13 H141 .
LAB H142 C14 . .
LAB H141 C14 . .
LAB O3 C11 C15 .
LAB C15 O3 C16 .
LAB O4 C15 HO4 .
LAB HO4 O4 . .
LAB C16 C15 C17 .
LAB H16 C16 . .
LAB N1 C16 HN1 .
LAB HN1 N1 . .
LAB C17 C16 S1 .
LAB H172 C17 . .
LAB H171 C17 . .
LAB S1 C17 C18 .
LAB C18 S1 O5 .
LAB O5 C18 . END
LAB C18 N1 . ADD
LAB C15 C14 . ADD
LAB C13 O2 . 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
LAB O5 C18 double 1.220 0.020
LAB C18 N1 single 1.330 0.020
LAB C18 S1 single 1.665 0.020
LAB N1 C16 single 1.450 0.020
LAB HN1 N1 single 1.010 0.020
LAB C16 C15 single 1.524 0.020
LAB C17 C16 single 1.524 0.020
LAB H16 C16 single 1.099 0.020
LAB S1 C17 single 1.762 0.020
LAB H171 C17 single 1.092 0.020
LAB H172 C17 single 1.092 0.020
LAB C15 O3 single 1.426 0.020
LAB C15 C14 single 1.524 0.020
LAB O4 C15 single 1.432 0.020
LAB HO4 O4 single 0.967 0.020
LAB C14 C13 single 1.524 0.020
LAB H141 C14 single 1.092 0.020
LAB H142 C14 single 1.092 0.020
LAB C13 C12 single 1.524 0.020
LAB C13 O2 single 1.426 0.020
LAB H13 C13 single 1.099 0.020
LAB O2 C1 deloc 1.454 0.020
LAB C12 C11 single 1.524 0.020
LAB H121 C12 single 1.092 0.020
LAB H122 C12 single 1.092 0.020
LAB C11 C10 single 1.524 0.020
LAB O3 C11 single 1.426 0.020
LAB H11 C11 single 1.099 0.020
LAB C10 C9 single 1.524 0.020
LAB H101 C10 single 1.092 0.020
LAB H102 C10 single 1.092 0.020
LAB C9 C8 single 1.524 0.020
LAB H91 C9 single 1.092 0.020
LAB H92 C9 single 1.092 0.020
LAB C8 C7 single 1.510 0.020
LAB C20 C8 single 1.524 0.020
LAB H8 C8 single 1.099 0.020
LAB H201 C20 single 1.059 0.020
LAB H202 C20 single 1.059 0.020
LAB H203 C20 single 1.059 0.020
LAB C7 C6 double 1.330 0.020
LAB H7 C7 single 1.077 0.020
LAB C6 C5 single 1.510 0.020
LAB H6 C6 single 1.077 0.020
LAB C5 C4 single 1.524 0.020
LAB H51 C5 single 1.092 0.020
LAB H52 C5 single 1.092 0.020
LAB C4 C3 single 1.510 0.020
LAB H41 C4 single 1.092 0.020
LAB H42 C4 single 1.092 0.020
LAB C3 C2 double 1.340 0.020
LAB C19 C3 single 1.500 0.020
LAB H191 C19 single 1.059 0.020
LAB H192 C19 single 1.059 0.020
LAB H193 C19 single 1.059 0.020
LAB C2 C1 single 1.475 0.020
LAB H2 C2 single 1.077 0.020
LAB C1 O1 deloc 1.220 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
LAB O1 C1 O2 119.000 3.000
LAB O1 C1 C2 120.500 3.000
LAB O2 C1 C2 120.000 3.000
LAB C1 O2 C13 111.800 3.000
LAB C1 C2 H2 120.000 3.000
LAB C1 C2 C3 120.000 3.000
LAB H2 C2 C3 120.000 3.000
LAB C2 C3 C19 120.000 3.000
LAB C2 C3 C4 120.000 3.000
LAB C19 C3 C4 120.000 3.000
LAB C3 C19 H193 109.470 3.000
LAB C3 C19 H192 109.470 3.000
LAB C3 C19 H191 109.470 3.000
LAB H193 C19 H192 109.470 3.000
LAB H193 C19 H191 109.470 3.000
LAB H192 C19 H191 109.470 3.000
LAB C3 C4 H41 109.470 3.000
LAB C3 C4 H42 109.470 3.000
LAB C3 C4 C5 109.470 3.000
LAB H41 C4 H42 107.900 3.000
LAB H41 C4 C5 109.470 3.000
LAB H42 C4 C5 109.470 3.000
LAB C4 C5 H51 109.470 3.000
LAB C4 C5 H52 109.470 3.000
LAB C4 C5 C6 109.470 3.000
LAB H51 C5 H52 107.900 3.000
LAB H51 C5 C6 109.470 3.000
LAB H52 C5 C6 109.470 3.000
LAB C5 C6 H6 120.000 3.000
LAB C5 C6 C7 120.000 3.000
LAB H6 C6 C7 120.000 3.000
LAB C6 C7 H7 120.000 3.000
LAB C6 C7 C8 120.000 3.000
LAB H7 C7 C8 120.000 3.000
LAB C7 C8 H8 108.810 3.000
LAB C7 C8 C20 109.470 3.000
LAB C7 C8 C9 109.470 3.000
LAB H8 C8 C20 108.340 3.000
LAB H8 C8 C9 108.340 3.000
LAB C20 C8 C9 111.000 3.000
LAB C8 C20 H203 109.470 3.000
LAB C8 C20 H202 109.470 3.000
LAB C8 C20 H201 109.470 3.000
LAB H203 C20 H202 109.470 3.000
LAB H203 C20 H201 109.470 3.000
LAB H202 C20 H201 109.470 3.000
LAB C8 C9 H91 109.470 3.000
LAB C8 C9 H92 109.470 3.000
LAB C8 C9 C10 111.000 3.000
LAB H91 C9 H92 107.900 3.000
LAB H91 C9 C10 109.470 3.000
LAB H92 C9 C10 109.470 3.000
LAB C9 C10 H101 109.470 3.000
LAB C9 C10 H102 109.470 3.000
LAB C9 C10 C11 111.000 3.000
LAB H101 C10 H102 107.900 3.000
LAB H101 C10 C11 109.470 3.000
LAB H102 C10 C11 109.470 3.000
LAB C10 C11 H11 108.340 3.000
LAB C10 C11 C12 109.470 3.000
LAB C10 C11 O3 109.470 3.000
LAB H11 C11 C12 108.340 3.000
LAB H11 C11 O3 109.470 3.000
LAB C12 C11 O3 109.470 3.000
LAB C11 C12 H121 109.470 3.000
LAB C11 C12 H122 109.470 3.000
LAB C11 C12 C13 111.000 3.000
LAB H121 C12 H122 107.900 3.000
LAB H121 C12 C13 109.470 3.000
LAB H122 C12 C13 109.470 3.000
LAB C12 C13 H13 108.340 3.000
LAB C12 C13 C14 109.470 3.000
LAB C12 C13 O2 109.470 3.000
LAB H13 C13 C14 108.340 3.000
LAB H13 C13 O2 109.470 3.000
LAB C14 C13 O2 109.470 3.000
LAB C13 C14 H142 109.470 3.000
LAB C13 C14 H141 109.470 3.000
LAB C13 C14 C15 111.000 3.000
LAB H142 C14 H141 107.900 3.000
LAB H142 C14 C15 109.470 3.000
LAB H141 C14 C15 109.470 3.000
LAB C11 O3 C15 111.800 3.000
LAB O3 C15 O4 109.470 3.000
LAB O3 C15 C16 109.470 3.000
LAB O3 C15 C14 109.470 3.000
LAB O4 C15 C16 109.470 3.000
LAB O4 C15 C14 109.470 3.000
LAB C16 C15 C14 111.000 3.000
LAB C15 O4 HO4 109.470 3.000
LAB C15 C16 H16 108.340 3.000
LAB C15 C16 N1 110.000 3.000
LAB C15 C16 C17 111.000 3.000
LAB H16 C16 N1 108.550 3.000
LAB H16 C16 C17 108.340 3.000
LAB N1 C16 C17 110.000 3.000
LAB C16 N1 HN1 118.500 3.000
LAB C16 N1 C18 121.500 3.000
LAB HN1 N1 C18 120.000 3.000
LAB C16 C17 H172 109.470 3.000
LAB C16 C17 H171 109.470 3.000
LAB C16 C17 S1 109.500 3.000
LAB H172 C17 H171 107.900 3.000
LAB H172 C17 S1 109.500 3.000
LAB H171 C17 S1 109.500 3.000
LAB C17 S1 C18 95.983 3.000
LAB S1 C18 O5 120.000 3.000
LAB S1 C18 N1 120.000 3.000
LAB O5 C18 N1 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
LAB var_1 O1 C1 O2 C13 12.133 20.000 1
LAB var_2 O1 C1 C2 C3 -3.577 20.000 1
LAB CONST_1 C1 C2 C3 C4 0.266 0.000 0
LAB var_3 C2 C3 C19 H191 -89.799 20.000 1
LAB var_4 C2 C3 C4 C5 -104.888 20.000 3
LAB var_5 C3 C4 C5 C6 153.363 20.000 3
LAB var_6 C4 C5 C6 C7 -103.936 20.000 1
LAB CONST_2 C5 C6 C7 C8 0.022 0.000 0
LAB var_7 C6 C7 C8 C9 132.046 20.000 1
LAB var_8 C7 C8 C20 H201 -176.645 20.000 3
LAB var_9 C7 C8 C9 C10 -145.871 20.000 3
LAB var_10 C8 C9 C10 C11 93.565 20.000 3
LAB var_11 C9 C10 C11 O3 107.468 20.000 3
LAB var_12 C10 C11 C12 C13 180.000 20.000 3
LAB var_13 C11 C12 C13 C14 30.000 20.000 3
LAB var_14 C12 C13 O2 C1 60.957 20.000 1
LAB var_15 C12 C13 C14 C15 30.000 20.000 3
LAB var_16 C10 C11 O3 C15 180.000 20.000 1
LAB var_17 C11 O3 C15 C16 -120.000 20.000 1
LAB var_18 O3 C15 C14 C13 -60.000 20.000 1
LAB var_19 O3 C15 O4 HO4 -60.883 20.000 1
LAB var_20 O3 C15 C16 C17 -56.339 20.000 1
LAB var_21 C15 C16 N1 C18 120.000 20.000 3
LAB var_22 C15 C16 C17 S1 -120.000 20.000 3
LAB var_23 C16 C17 S1 C18 0.000 20.000 1
LAB var_24 C17 S1 C18 O5 180.000 20.000 1
LAB CONST_3 S1 C18 N1 C16 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
LAB chir_01 C16 N1 C17 C15 negativ
LAB chir_02 C15 C16 O4 C14 negativ
LAB chir_03 C13 C14 O2 C12 positiv
LAB chir_04 C11 C12 O3 C10 positiv
LAB chir_05 C8 C9 C20 C7 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
LAB plan-1 C18 0.020
LAB plan-1 O5 0.020
LAB plan-1 N1 0.020
LAB plan-1 S1 0.020
LAB plan-1 HN1 0.020
LAB plan-2 N1 0.020
LAB plan-2 C18 0.020
LAB plan-2 C16 0.020
LAB plan-2 HN1 0.020
LAB plan-3 C7 0.020
LAB plan-3 C8 0.020
LAB plan-3 C6 0.020
LAB plan-3 H7 0.020
LAB plan-3 C5 0.020
LAB plan-3 H6 0.020
LAB plan-4 C3 0.020
LAB plan-4 C4 0.020
LAB plan-4 C19 0.020
LAB plan-4 C2 0.020
LAB plan-4 C1 0.020
LAB plan-4 H2 0.020
LAB plan-5 C1 0.020
LAB plan-5 O2 0.020
LAB plan-5 C2 0.020
LAB plan-5 O1 0.020
LAB plan-5 H2 0.020
# ------------------------------------------------------
|
