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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
COP COP '"N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTE' non-polymer 67 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COP
#
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
COP O41 O OC -0.500 0.000 0.000 0.000
COP C39 C C 0.000 -0.872 0.462 -0.769
COP O40 O OC -0.500 -1.540 -0.311 -1.491
COP C38 C CR6 0.000 -1.115 1.919 -0.823
COP C37 C CR16 0.000 -0.468 2.769 0.070
COP H37 H H 0.000 0.215 2.364 0.806
COP C36 C CR16 0.000 -0.698 4.131 0.015
COP H36 H H 0.000 -0.196 4.789 0.714
COP C35 C CR16 0.000 -1.565 4.658 -0.925
COP H35 H H 0.000 -1.737 5.727 -0.959
COP C34 C CR16 0.000 -2.211 3.829 -1.822
COP H34 H H 0.000 -2.889 4.248 -2.556
COP C33 C CR6 0.000 -1.991 2.455 -1.784
COP C31 C C 0.000 -2.682 1.564 -2.742
COP O32 O O 0.000 -2.036 0.804 -3.438
COP N30 N NH1 0.000 -4.025 1.594 -2.844
COP HN3 H H 0.000 -4.562 2.225 -2.266
COP C29 C CH2 0.000 -4.707 0.712 -3.793
COP H291 H H 0.000 -4.484 -0.328 -3.547
COP H292 H H 0.000 -4.359 0.928 -4.805
COP C28 C CH2 0.000 -6.218 0.944 -3.710
COP H281 H H 0.000 -6.439 1.985 -3.955
COP H282 H H 0.000 -6.563 0.729 -2.697
COP C27 C CH2 0.000 -6.931 0.023 -4.701
COP H271 H H 0.000 -6.707 -1.017 -4.455
COP H272 H H 0.000 -6.582 0.239 -5.713
COP C21 C CH1 0.000 -8.440 0.255 -4.619
COP H21 H H 0.000 -8.664 1.302 -4.866
COP C24 C C 0.000 -9.142 -0.652 -5.594
COP O25 O OC -0.500 -9.510 -1.793 -5.235
COP O24 O OC -0.500 -9.359 -0.265 -6.764
COP N20 N NH1 0.000 -8.905 -0.036 -3.260
COP HN0 H H 0.000 -8.427 -0.727 -2.700
COP C19 C C 0.000 -9.970 0.621 -2.757
COP O19 O O 0.000 -10.544 1.454 -3.432
COP C16 C CR6 0.000 -10.438 0.329 -1.390
COP C17 C CR16 0.000 -11.542 1.009 -0.868
COP H17 H H 0.000 -12.055 1.751 -1.467
COP C18 C CR16 0.000 -11.976 0.733 0.409
COP H18 H H 0.000 -12.831 1.259 0.814
COP C15 C CR16 0.000 -9.779 -0.628 -0.614
COP H15 H H 0.000 -8.925 -1.159 -1.017
COP C14 C CR16 0.000 -10.215 -0.895 0.664
COP H14 H H 0.000 -9.700 -1.631 1.269
COP C13 C CR6 0.000 -11.318 -0.221 1.180
COP N12 N NH1 0.000 -11.759 -0.496 2.469
COP HN2 H H 0.000 -12.557 -0.004 2.845
COP C11 C CH2 0.000 -11.068 -1.499 3.281
COP H111 H H 0.000 -10.026 -1.202 3.415
COP H112 H H 0.000 -11.107 -2.466 2.774
COP C8 C CR6 0.000 -11.739 -1.608 4.626
COP C7 C CR16 0.000 -12.782 -2.516 4.807
COP H7 H H 0.000 -13.100 -3.137 3.978
COP N6 N NRD6 0.000 -13.383 -2.627 5.972
COP C5 C CR66 0.000 -12.991 -1.862 6.992
COP N4 N NRD6 0.000 -13.565 -1.940 8.199
COP N9 N NRD6 0.000 -11.337 -0.843 5.619
COP C10 C CR66 0.000 -11.930 -0.941 6.803
COP C1 C CR6 0.000 -11.527 -0.119 7.946
COP N1 N NH2 0.000 -10.505 0.798 7.839
COP HN12 H H 0.000 -10.013 0.918 6.960
COP HN11 H H 0.000 -10.235 1.361 8.638
COP N2 N NRD6 0.000 -12.179 -0.289 9.087
COP C3 C CR6 0.000 -13.166 -1.174 9.194
COP N3 N NH2 0.000 -13.803 -1.299 10.414
COP HN32 H H 0.000 -14.562 -1.963 10.533
COP HN31 H H 0.000 -13.520 -0.728 11.204
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
COP O41 n/a C39 START
COP C39 O41 C38 .
COP O40 C39 . .
COP C38 C39 C37 .
COP C37 C38 C36 .
COP H37 C37 . .
COP C36 C37 C35 .
COP H36 C36 . .
COP C35 C36 C34 .
COP H35 C35 . .
COP C34 C35 C33 .
COP H34 C34 . .
COP C33 C34 C31 .
COP C31 C33 N30 .
COP O32 C31 . .
COP N30 C31 C29 .
COP HN3 N30 . .
COP C29 N30 C28 .
COP H291 C29 . .
COP H292 C29 . .
COP C28 C29 C27 .
COP H281 C28 . .
COP H282 C28 . .
COP C27 C28 C21 .
COP H271 C27 . .
COP H272 C27 . .
COP C21 C27 N20 .
COP H21 C21 . .
COP C24 C21 O24 .
COP O25 C24 . .
COP O24 C24 . .
COP N20 C21 C19 .
COP HN0 N20 . .
COP C19 N20 C16 .
COP O19 C19 . .
COP C16 C19 C15 .
COP C17 C16 C18 .
COP H17 C17 . .
COP C18 C17 H18 .
COP H18 C18 . .
COP C15 C16 C14 .
COP H15 C15 . .
COP C14 C15 C13 .
COP H14 C14 . .
COP C13 C14 N12 .
COP N12 C13 C11 .
COP HN2 N12 . .
COP C11 N12 C8 .
COP H111 C11 . .
COP H112 C11 . .
COP C8 C11 N9 .
COP C7 C8 N6 .
COP H7 C7 . .
COP N6 C7 C5 .
COP C5 N6 N4 .
COP N4 C5 . .
COP N9 C8 C10 .
COP C10 N9 C1 .
COP C1 C10 N2 .
COP N1 C1 HN11 .
COP HN12 N1 . .
COP HN11 N1 . .
COP N2 C1 C3 .
COP C3 N2 N3 .
COP N3 C3 HN31 .
COP HN32 N3 . .
COP HN31 N3 . END
COP C3 N4 . ADD
COP C10 C5 . ADD
COP C13 C18 . ADD
COP C33 C38 . 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
COP C3 N4 double 1.350 0.020
COP N3 C3 single 1.355 0.020
COP C3 N2 single 1.350 0.020
COP C1 C10 single 1.490 0.020
COP N2 C1 double 1.350 0.020
COP N1 C1 single 1.355 0.020
COP C10 C5 double 1.490 0.020
COP C10 N9 single 1.350 0.020
COP C7 C8 single 1.390 0.020
COP C8 C11 single 1.511 0.020
COP N9 C8 double 1.350 0.020
COP N6 C7 double 1.337 0.020
COP H7 C7 single 1.083 0.020
COP N4 C5 single 1.350 0.020
COP C5 N6 single 1.350 0.020
COP C11 N12 single 1.450 0.020
COP H111 C11 single 1.092 0.020
COP H112 C11 single 1.092 0.020
COP C13 C18 double 1.390 0.020
COP C13 C14 single 1.390 0.020
COP N12 C13 single 1.350 0.020
COP C18 C17 single 1.390 0.020
COP H18 C18 single 1.083 0.020
COP C17 C16 double 1.390 0.020
COP H17 C17 single 1.083 0.020
COP C15 C16 single 1.390 0.020
COP C16 C19 single 1.500 0.020
COP C14 C15 double 1.390 0.020
COP H15 C15 single 1.083 0.020
COP H14 C14 single 1.083 0.020
COP C19 N20 single 1.330 0.020
COP O19 C19 double 1.220 0.020
COP C24 C21 single 1.500 0.020
COP C21 C27 single 1.524 0.020
COP N20 C21 single 1.450 0.020
COP H21 C21 single 1.099 0.020
COP O24 C24 deloc 1.250 0.020
COP O25 C24 deloc 1.250 0.020
COP C27 C28 single 1.524 0.020
COP H271 C27 single 1.092 0.020
COP H272 C27 single 1.092 0.020
COP C28 C29 single 1.524 0.020
COP H281 C28 single 1.092 0.020
COP H282 C28 single 1.092 0.020
COP C29 N30 single 1.450 0.020
COP H291 C29 single 1.092 0.020
COP H292 C29 single 1.092 0.020
COP HN31 N3 single 1.010 0.020
COP HN32 N3 single 1.010 0.020
COP HN11 N1 single 1.010 0.020
COP HN12 N1 single 1.010 0.020
COP HN2 N12 single 1.010 0.020
COP HN0 N20 single 1.010 0.020
COP N30 C31 single 1.330 0.020
COP HN3 N30 single 1.010 0.020
COP O32 C31 double 1.220 0.020
COP C31 C33 single 1.500 0.020
COP C33 C38 double 1.487 0.020
COP C33 C34 single 1.390 0.020
COP C37 C38 single 1.390 0.020
COP C38 C39 single 1.500 0.020
COP C36 C37 double 1.390 0.020
COP H37 C37 single 1.083 0.020
COP C35 C36 single 1.390 0.020
COP H36 C36 single 1.083 0.020
COP C34 C35 double 1.390 0.020
COP H35 C35 single 1.083 0.020
COP H34 C34 single 1.083 0.020
COP O40 C39 deloc 1.250 0.020
COP C39 O41 deloc 1.250 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
COP O41 C39 O40 123.000 3.000
COP O41 C39 C38 120.000 3.000
COP O40 C39 C38 120.000 3.000
COP C39 C38 C37 120.000 3.000
COP C39 C38 C33 120.000 3.000
COP C37 C38 C33 120.000 3.000
COP C38 C37 H37 120.000 3.000
COP C38 C37 C36 120.000 3.000
COP H37 C37 C36 120.000 3.000
COP C37 C36 H36 120.000 3.000
COP C37 C36 C35 120.000 3.000
COP H36 C36 C35 120.000 3.000
COP C36 C35 H35 120.000 3.000
COP C36 C35 C34 120.000 3.000
COP H35 C35 C34 120.000 3.000
COP C35 C34 H34 120.000 3.000
COP C35 C34 C33 120.000 3.000
COP H34 C34 C33 120.000 3.000
COP C34 C33 C31 120.000 3.000
COP C34 C33 C38 120.000 3.000
COP C31 C33 C38 120.000 3.000
COP C33 C31 O32 120.500 3.000
COP C33 C31 N30 120.000 3.000
COP O32 C31 N30 123.000 3.000
COP C31 N30 HN3 120.000 3.000
COP C31 N30 C29 121.500 3.000
COP HN3 N30 C29 118.500 3.000
COP N30 C29 H291 109.470 3.000
COP N30 C29 H292 109.470 3.000
COP N30 C29 C28 112.000 3.000
COP H291 C29 H292 107.900 3.000
COP H291 C29 C28 109.470 3.000
COP H292 C29 C28 109.470 3.000
COP C29 C28 H281 109.470 3.000
COP C29 C28 H282 109.470 3.000
COP C29 C28 C27 111.000 3.000
COP H281 C28 H282 107.900 3.000
COP H281 C28 C27 109.470 3.000
COP H282 C28 C27 109.470 3.000
COP C28 C27 H271 109.470 3.000
COP C28 C27 H272 109.470 3.000
COP C28 C27 C21 111.000 3.000
COP H271 C27 H272 107.900 3.000
COP H271 C27 C21 109.470 3.000
COP H272 C27 C21 109.470 3.000
COP C27 C21 H21 108.340 3.000
COP C27 C21 C24 109.470 3.000
COP C27 C21 N20 110.000 3.000
COP H21 C21 C24 108.810 3.000
COP H21 C21 N20 108.550 3.000
COP C24 C21 N20 111.600 3.000
COP C21 C24 O25 118.500 3.000
COP C21 C24 O24 118.500 3.000
COP O25 C24 O24 123.000 3.000
COP C21 N20 HN0 118.500 3.000
COP C21 N20 C19 121.500 3.000
COP HN0 N20 C19 120.000 3.000
COP N20 C19 O19 123.000 3.000
COP N20 C19 C16 120.000 3.000
COP O19 C19 C16 120.500 3.000
COP C19 C16 C17 120.000 3.000
COP C19 C16 C15 120.000 3.000
COP C17 C16 C15 120.000 3.000
COP C16 C17 H17 120.000 3.000
COP C16 C17 C18 120.000 3.000
COP H17 C17 C18 120.000 3.000
COP C17 C18 H18 120.000 3.000
COP C17 C18 C13 120.000 3.000
COP H18 C18 C13 120.000 3.000
COP C16 C15 H15 120.000 3.000
COP C16 C15 C14 120.000 3.000
COP H15 C15 C14 120.000 3.000
COP C15 C14 H14 120.000 3.000
COP C15 C14 C13 120.000 3.000
COP H14 C14 C13 120.000 3.000
COP C14 C13 N12 120.000 3.000
COP C14 C13 C18 120.000 3.000
COP N12 C13 C18 120.000 3.000
COP C13 N12 HN2 120.000 3.000
COP C13 N12 C11 120.000 3.000
COP HN2 N12 C11 118.500 3.000
COP N12 C11 H111 109.470 3.000
COP N12 C11 H112 109.470 3.000
COP N12 C11 C8 109.500 3.000
COP H111 C11 H112 107.900 3.000
COP H111 C11 C8 109.470 3.000
COP H112 C11 C8 109.470 3.000
COP C11 C8 C7 120.000 3.000
COP C11 C8 N9 120.000 3.000
COP C7 C8 N9 120.000 3.000
COP C8 C7 H7 120.000 3.000
COP C8 C7 N6 120.000 3.000
COP H7 C7 N6 120.000 3.000
COP C7 N6 C5 120.000 3.000
COP N6 C5 N4 120.000 3.000
COP N6 C5 C10 120.000 3.000
COP N4 C5 C10 120.000 3.000
COP C5 N4 C3 120.000 3.000
COP C8 N9 C10 120.000 3.000
COP N9 C10 C1 120.000 3.000
COP N9 C10 C5 120.000 3.000
COP C1 C10 C5 120.000 3.000
COP C10 C1 N1 120.000 3.000
COP C10 C1 N2 120.000 3.000
COP N1 C1 N2 120.000 3.000
COP C1 N1 HN12 120.000 3.000
COP C1 N1 HN11 120.000 3.000
COP HN12 N1 HN11 120.000 3.000
COP C1 N2 C3 120.000 3.000
COP N2 C3 N3 120.000 3.000
COP N2 C3 N4 120.000 3.000
COP N3 C3 N4 120.000 3.000
COP C3 N3 HN32 120.000 3.000
COP C3 N3 HN31 120.000 3.000
COP HN32 N3 HN31 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
COP var_1 O41 C39 C38 C37 -6.196 20.000 1
COP CONST_1 C39 C38 C37 C36 180.000 0.000 0
COP CONST_2 C38 C37 C36 C35 0.000 0.000 0
COP CONST_3 C37 C36 C35 C34 0.000 0.000 0
COP CONST_4 C36 C35 C34 C33 0.000 0.000 0
COP CONST_5 C35 C34 C33 C31 180.000 0.000 0
COP CONST_6 C34 C33 C38 C39 180.000 0.000 0
COP var_2 C34 C33 C31 N30 -54.665 20.000 1
COP CONST_7 C33 C31 N30 C29 180.000 0.000 0
COP var_3 C31 N30 C29 C28 -179.947 20.000 3
COP var_4 N30 C29 C28 C27 179.999 20.000 3
COP var_5 C29 C28 C27 C21 -179.999 20.000 3
COP var_6 C28 C27 C21 N20 -59.969 20.000 3
COP var_7 C27 C21 C24 O24 -90.024 20.000 3
COP var_8 C27 C21 N20 C19 149.957 20.000 3
COP CONST_8 C21 N20 C19 C16 180.000 0.000 0
COP var_9 N20 C19 C16 C15 0.023 20.000 1
COP CONST_9 C19 C16 C17 C18 180.000 0.000 0
COP CONST_10 C16 C17 C18 C13 0.000 0.000 0
COP CONST_11 C19 C16 C15 C14 180.000 0.000 0
COP CONST_12 C16 C15 C14 C13 0.000 0.000 0
COP CONST_13 C15 C14 C13 N12 180.000 0.000 0
COP CONST_14 C14 C13 C18 C17 0.000 0.000 0
COP var_10 C14 C13 N12 C11 -0.285 20.000 1
COP var_11 C13 N12 C11 C8 -179.978 20.000 3
COP var_12 N12 C11 C8 N9 -89.933 20.000 2
COP CONST_15 C11 C8 C7 N6 180.000 0.000 0
COP CONST_16 C8 C7 N6 C5 0.000 0.000 0
COP CONST_17 C7 N6 C5 N4 180.000 0.000 0
COP CONST_18 N6 C5 N4 C3 180.000 0.000 0
COP CONST_19 C11 C8 N9 C10 180.000 0.000 0
COP CONST_20 C8 N9 C10 C1 180.000 0.000 0
COP CONST_21 N9 C10 C5 N6 0.000 0.000 0
COP CONST_22 N9 C10 C1 N2 180.000 0.000 0
COP CONST_23 C10 C1 N1 HN11 179.968 0.000 0
COP CONST_24 C10 C1 N2 C3 0.000 0.000 0
COP CONST_25 C1 N2 C3 N3 180.000 0.000 0
COP CONST_26 N2 C3 N4 C5 0.000 0.000 0
COP CONST_27 N2 C3 N3 HN31 -0.061 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
COP chir_01 C21 C24 C27 N20 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
COP plan-1 C3 0.020
COP plan-1 N4 0.020
COP plan-1 N3 0.020
COP plan-1 N2 0.020
COP plan-1 C1 0.020
COP plan-1 C10 0.020
COP plan-1 N1 0.020
COP plan-1 C5 0.020
COP plan-1 N9 0.020
COP plan-1 C8 0.020
COP plan-1 C7 0.020
COP plan-1 N6 0.020
COP plan-1 C11 0.020
COP plan-1 H7 0.020
COP plan-1 HN32 0.020
COP plan-1 HN31 0.020
COP plan-1 HN12 0.020
COP plan-1 HN11 0.020
COP plan-2 C13 0.020
COP plan-2 C18 0.020
COP plan-2 C14 0.020
COP plan-2 N12 0.020
COP plan-2 C17 0.020
COP plan-2 C16 0.020
COP plan-2 C15 0.020
COP plan-2 H18 0.020
COP plan-2 H17 0.020
COP plan-2 C19 0.020
COP plan-2 H15 0.020
COP plan-2 H14 0.020
COP plan-2 HN2 0.020
COP plan-3 C19 0.020
COP plan-3 C16 0.020
COP plan-3 N20 0.020
COP plan-3 O19 0.020
COP plan-3 HN0 0.020
COP plan-4 C24 0.020
COP plan-4 C21 0.020
COP plan-4 O24 0.020
COP plan-4 O25 0.020
COP plan-5 N3 0.020
COP plan-5 C3 0.020
COP plan-5 HN31 0.020
COP plan-5 HN32 0.020
COP plan-6 N1 0.020
COP plan-6 C1 0.020
COP plan-6 HN11 0.020
COP plan-6 HN12 0.020
COP plan-7 N12 0.020
COP plan-7 C11 0.020
COP plan-7 C13 0.020
COP plan-7 HN2 0.020
COP plan-8 N20 0.020
COP plan-8 C19 0.020
COP plan-8 C21 0.020
COP plan-8 HN0 0.020
COP plan-9 N30 0.020
COP plan-9 C29 0.020
COP plan-9 C31 0.020
COP plan-9 HN3 0.020
COP plan-10 C31 0.020
COP plan-10 N30 0.020
COP plan-10 O32 0.020
COP plan-10 C33 0.020
COP plan-10 HN3 0.020
COP plan-11 C33 0.020
COP plan-11 C31 0.020
COP plan-11 C38 0.020
COP plan-11 C34 0.020
COP plan-11 C37 0.020
COP plan-11 C36 0.020
COP plan-11 C35 0.020
COP plan-11 C39 0.020
COP plan-11 H37 0.020
COP plan-11 H36 0.020
COP plan-11 H35 0.020
COP plan-11 H34 0.020
COP plan-12 C39 0.020
COP plan-12 C38 0.020
COP plan-12 O40 0.020
COP plan-12 O41 0.020
# ------------------------------------------------------
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