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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
3BI 3BI '"(2S)-2-{[(R)-[(3R)-3-carboxy-3-{[(4' non-polymer 71 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3BI
#
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
3BI O3 O OC -0.500 0.000 0.000 0.000
3BI C23 C C 0.000 0.183 0.778 0.962
3BI O4 O OC -0.500 1.291 0.806 1.542
3BI C22 C CH2 0.000 -0.931 1.681 1.425
3BI H22 H H 0.000 -0.614 2.722 1.340
3BI H22A H H 0.000 -1.171 1.458 2.467
3BI C21 C CH2 0.000 -2.168 1.450 0.555
3BI H21 H H 0.000 -2.484 0.408 0.640
3BI H21A H H 0.000 -1.926 1.672 -0.487
3BI C20 C CH1 0.000 -3.300 2.367 1.023
3BI H20 H H 0.000 -3.482 2.206 2.095
3BI C24 C C 0.000 -2.911 3.804 0.790
3BI O5 O OC -0.500 -1.892 4.274 1.344
3BI O6 O OC -0.500 -3.606 4.527 0.043
3BI C19 C CH2 0.000 -4.573 2.050 0.236
3BI H19 H H 0.000 -4.707 0.967 0.183
3BI H19A H H 0.000 -4.487 2.455 -0.774
3BI P P P 0.000 -6.007 2.801 1.074
3BI O8 O O 0.000 -5.771 4.251 1.252
3BI O7 O OH1 0.000 -6.212 2.109 2.512
3BI H28 H H 0.000 -6.378 1.159 2.572
3BI C18 C CH2 0.000 -7.502 2.549 0.060
3BI H18 H H 0.000 -7.727 1.482 0.002
3BI H18A H H 0.000 -7.330 2.938 -0.945
3BI C17 C CH2 0.000 -8.681 3.285 0.699
3BI H17 H H 0.000 -8.455 4.352 0.758
3BI H17A H H 0.000 -8.852 2.895 1.705
3BI C15 C CH1 0.000 -9.936 3.075 -0.151
3BI H15 H H 0.000 -9.734 3.386 -1.186
3BI C16 C C 0.000 -11.066 3.898 0.409
3BI O2 O OC -0.500 -12.115 3.338 0.799
3BI O1 O OC -0.500 -10.957 5.142 0.482
3BI N7 N NH1 0.000 -10.306 1.658 -0.131
3BI HN7 H H 0.000 -10.027 1.074 0.645
3BI C14 C C 0.000 -11.020 1.133 -1.147
3BI O O O 0.000 -11.356 1.836 -2.081
3BI C8 C CR6 0.000 -11.394 -0.294 -1.127
3BI C13 C CR16 0.000 -11.008 -1.103 -0.054
3BI H13 H H 0.000 -10.435 -0.683 0.764
3BI C12 C CR16 0.000 -11.357 -2.434 -0.038
3BI H12 H H 0.000 -11.058 -3.062 0.792
3BI C11 C CR6 0.000 -12.095 -2.975 -1.089
3BI C10 C CR16 0.000 -12.480 -2.171 -2.158
3BI H10 H H 0.000 -13.054 -2.594 -2.974
3BI C9 C CR16 0.000 -12.134 -0.839 -2.180
3BI H9 H H 0.000 -12.434 -0.214 -3.012
3BI N6 N N 0.000 -12.447 -4.320 -1.069
3BI C7 C CH3 0.000 -12.041 -5.167 0.055
3BI H7B H H 0.000 -11.975 -4.582 0.936
3BI H7A H H 0.000 -12.756 -5.936 0.196
3BI H7 H H 0.000 -11.095 -5.600 -0.150
3BI C6 C CH2 0.000 -13.222 -4.890 -2.174
3BI H6 H H 0.000 -12.965 -5.945 -2.292
3BI H6A H H 0.000 -12.990 -4.355 -3.097
3BI C3 C CR6 0.000 -14.693 -4.761 -1.873
3BI C4 C CR16 0.000 -15.407 -3.672 -2.371
3BI H4 H H 0.000 -14.897 -2.928 -2.972
3BI N4 N NRD6 0.000 -15.292 -5.678 -1.144
3BI C2 C CR66 0.000 -16.589 -5.561 -0.880
3BI C1 C CR6 0.000 -17.313 -6.552 -0.080
3BI N3 N NH2 0.000 -16.672 -7.656 0.438
3BI HN3A H H 0.000 -17.185 -8.334 0.991
3BI HN3 H H 0.000 -15.682 -7.799 0.272
3BI N2 N NRD6 0.000 -18.606 -6.348 0.129
3BI C C CR6 0.000 -19.227 -5.283 -0.370
3BI N1 N NH2 0.000 -20.577 -5.134 -0.114
3BI HN1A H H 0.000 -21.075 -5.820 0.445
3BI HN1 H H 0.000 -21.086 -4.336 -0.481
3BI N N NRD6 0.000 -18.625 -4.367 -1.100
3BI C5 C CR66 0.000 -17.319 -4.456 -1.384
3BI N5 N NRD6 0.000 -16.692 -3.537 -2.121
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
3BI O3 n/a C23 START
3BI C23 O3 C22 .
3BI O4 C23 . .
3BI C22 C23 C21 .
3BI H22 C22 . .
3BI H22A C22 . .
3BI C21 C22 C20 .
3BI H21 C21 . .
3BI H21A C21 . .
3BI C20 C21 C19 .
3BI H20 C20 . .
3BI C24 C20 O6 .
3BI O5 C24 . .
3BI O6 C24 . .
3BI C19 C20 P .
3BI H19 C19 . .
3BI H19A C19 . .
3BI P C19 C18 .
3BI O8 P . .
3BI O7 P H28 .
3BI H28 O7 . .
3BI C18 P C17 .
3BI H18 C18 . .
3BI H18A C18 . .
3BI C17 C18 C15 .
3BI H17 C17 . .
3BI H17A C17 . .
3BI C15 C17 N7 .
3BI H15 C15 . .
3BI C16 C15 O1 .
3BI O2 C16 . .
3BI O1 C16 . .
3BI N7 C15 C14 .
3BI HN7 N7 . .
3BI C14 N7 C8 .
3BI O C14 . .
3BI C8 C14 C13 .
3BI C13 C8 C12 .
3BI H13 C13 . .
3BI C12 C13 C11 .
3BI H12 C12 . .
3BI C11 C12 N6 .
3BI C10 C11 C9 .
3BI H10 C10 . .
3BI C9 C10 H9 .
3BI H9 C9 . .
3BI N6 C11 C6 .
3BI C7 N6 H7 .
3BI H7B C7 . .
3BI H7A C7 . .
3BI H7 C7 . .
3BI C6 N6 C3 .
3BI H6 C6 . .
3BI H6A C6 . .
3BI C3 C6 N4 .
3BI C4 C3 H4 .
3BI H4 C4 . .
3BI N4 C3 C2 .
3BI C2 N4 C1 .
3BI C1 C2 N2 .
3BI N3 C1 HN3 .
3BI HN3A N3 . .
3BI HN3 N3 . .
3BI N2 C1 C .
3BI C N2 N .
3BI N1 C HN1 .
3BI HN1A N1 . .
3BI HN1 N1 . .
3BI N C C5 .
3BI C5 N N5 .
3BI N5 C5 . END
3BI C2 C5 . ADD
3BI C4 N5 . ADD
3BI C9 C8 . 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
3BI N1 C single 1.355 0.020
3BI HN1 N1 single 1.010 0.020
3BI HN1A N1 single 1.010 0.020
3BI C2 N4 double 1.350 0.020
3BI C2 C5 single 1.490 0.020
3BI C1 C2 single 1.490 0.020
3BI N3 C1 single 1.355 0.020
3BI HN3 N3 single 1.010 0.020
3BI HN3A N3 single 1.010 0.020
3BI C4 N5 single 1.337 0.020
3BI C4 C3 double 1.390 0.020
3BI H4 C4 single 1.083 0.020
3BI N5 C5 double 1.350 0.020
3BI C6 N6 single 1.455 0.020
3BI C3 C6 single 1.511 0.020
3BI H6 C6 single 1.092 0.020
3BI H6A C6 single 1.092 0.020
3BI C7 N6 single 1.455 0.020
3BI H7 C7 single 1.059 0.020
3BI H7A C7 single 1.059 0.020
3BI C9 C8 double 1.390 0.020
3BI C9 C10 single 1.390 0.020
3BI H9 C9 single 1.083 0.020
3BI C11 C12 single 1.390 0.020
3BI C10 C11 double 1.390 0.020
3BI N6 C11 single 1.400 0.020
3BI C12 C13 double 1.390 0.020
3BI H12 C12 single 1.083 0.020
3BI C13 C8 single 1.390 0.020
3BI H13 C13 single 1.083 0.020
3BI O C14 double 1.220 0.020
3BI C14 N7 single 1.330 0.020
3BI C8 C14 single 1.500 0.020
3BI C16 C15 single 1.500 0.020
3BI C15 C17 single 1.524 0.020
3BI N7 C15 single 1.450 0.020
3BI H15 C15 single 1.099 0.020
3BI O1 C16 deloc 1.250 0.020
3BI O2 C16 deloc 1.250 0.020
3BI N C double 1.350 0.020
3BI C N2 single 1.350 0.020
3BI C5 N single 1.350 0.020
3BI O8 P double 1.480 0.020
3BI O7 P single 1.610 0.020
3BI P C19 single 1.812 0.020
3BI C18 P single 1.812 0.020
3BI C19 C20 single 1.524 0.020
3BI H19 C19 single 1.092 0.020
3BI H19A C19 single 1.092 0.020
3BI C24 C20 single 1.500 0.020
3BI C20 C21 single 1.524 0.020
3BI H20 C20 single 1.099 0.020
3BI O6 C24 deloc 1.250 0.020
3BI O5 C24 deloc 1.250 0.020
3BI C21 C22 single 1.524 0.020
3BI H21 C21 single 1.092 0.020
3BI H21A C21 single 1.092 0.020
3BI C22 C23 single 1.510 0.020
3BI H22 C22 single 1.092 0.020
3BI H22A C22 single 1.092 0.020
3BI O4 C23 deloc 1.250 0.020
3BI C23 O3 deloc 1.250 0.020
3BI C17 C18 single 1.524 0.020
3BI H18 C18 single 1.092 0.020
3BI H18A C18 single 1.092 0.020
3BI H17 C17 single 1.092 0.020
3BI H17A C17 single 1.092 0.020
3BI HN7 N7 single 1.010 0.020
3BI H10 C10 single 1.083 0.020
3BI N4 C3 single 1.350 0.020
3BI N2 C1 double 1.350 0.020
3BI H28 O7 single 0.967 0.020
3BI H7B C7 single 1.059 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
3BI O3 C23 O4 123.000 3.000
3BI O3 C23 C22 118.500 3.000
3BI O4 C23 C22 118.500 3.000
3BI C23 C22 H22 109.470 3.000
3BI C23 C22 H22A 109.470 3.000
3BI C23 C22 C21 109.470 3.000
3BI H22 C22 H22A 107.900 3.000
3BI H22 C22 C21 109.470 3.000
3BI H22A C22 C21 109.470 3.000
3BI C22 C21 H21 109.470 3.000
3BI C22 C21 H21A 109.470 3.000
3BI C22 C21 C20 111.000 3.000
3BI H21 C21 H21A 107.900 3.000
3BI H21 C21 C20 109.470 3.000
3BI H21A C21 C20 109.470 3.000
3BI C21 C20 H20 108.340 3.000
3BI C21 C20 C24 109.470 3.000
3BI C21 C20 C19 109.470 3.000
3BI H20 C20 C24 108.810 3.000
3BI H20 C20 C19 108.340 3.000
3BI C24 C20 C19 109.470 3.000
3BI C20 C24 O5 118.500 3.000
3BI C20 C24 O6 118.500 3.000
3BI O5 C24 O6 123.000 3.000
3BI C20 C19 H19 109.470 3.000
3BI C20 C19 H19A 109.470 3.000
3BI C20 C19 P 109.500 3.000
3BI H19 C19 H19A 107.900 3.000
3BI H19 C19 P 109.500 3.000
3BI H19A C19 P 109.500 3.000
3BI C19 P O8 109.500 3.000
3BI C19 P O7 109.500 3.000
3BI C19 P C18 109.500 3.000
3BI O8 P O7 109.500 3.000
3BI O8 P C18 109.500 3.000
3BI O7 P C18 109.500 3.000
3BI P O7 H28 120.000 3.000
3BI P C18 H18 109.500 3.000
3BI P C18 H18A 109.500 3.000
3BI P C18 C17 109.500 3.000
3BI H18 C18 H18A 107.900 3.000
3BI H18 C18 C17 109.470 3.000
3BI H18A C18 C17 109.470 3.000
3BI C18 C17 H17 109.470 3.000
3BI C18 C17 H17A 109.470 3.000
3BI C18 C17 C15 111.000 3.000
3BI H17 C17 H17A 107.900 3.000
3BI H17 C17 C15 109.470 3.000
3BI H17A C17 C15 109.470 3.000
3BI C17 C15 H15 108.340 3.000
3BI C17 C15 C16 109.470 3.000
3BI C17 C15 N7 110.000 3.000
3BI H15 C15 C16 108.810 3.000
3BI H15 C15 N7 108.550 3.000
3BI C16 C15 N7 111.600 3.000
3BI C15 C16 O2 118.500 3.000
3BI C15 C16 O1 118.500 3.000
3BI O2 C16 O1 123.000 3.000
3BI C15 N7 HN7 118.500 3.000
3BI C15 N7 C14 121.500 3.000
3BI HN7 N7 C14 120.000 3.000
3BI N7 C14 O 123.000 3.000
3BI N7 C14 C8 120.000 3.000
3BI O C14 C8 120.500 3.000
3BI C14 C8 C13 120.000 3.000
3BI C14 C8 C9 120.000 3.000
3BI C13 C8 C9 120.000 3.000
3BI C8 C13 H13 120.000 3.000
3BI C8 C13 C12 120.000 3.000
3BI H13 C13 C12 120.000 3.000
3BI C13 C12 H12 120.000 3.000
3BI C13 C12 C11 120.000 3.000
3BI H12 C12 C11 120.000 3.000
3BI C12 C11 C10 120.000 3.000
3BI C12 C11 N6 120.000 3.000
3BI C10 C11 N6 120.000 3.000
3BI C11 C10 H10 120.000 3.000
3BI C11 C10 C9 120.000 3.000
3BI H10 C10 C9 120.000 3.000
3BI C10 C9 H9 120.000 3.000
3BI C10 C9 C8 120.000 3.000
3BI H9 C9 C8 120.000 3.000
3BI C11 N6 C7 120.000 3.000
3BI C11 N6 C6 120.000 3.000
3BI C7 N6 C6 120.000 3.000
3BI N6 C7 H7B 109.470 3.000
3BI N6 C7 H7A 109.470 3.000
3BI N6 C7 H7 109.470 3.000
3BI H7B C7 H7A 109.470 3.000
3BI H7B C7 H7 109.470 3.000
3BI H7A C7 H7 109.470 3.000
3BI N6 C6 H6 109.470 3.000
3BI N6 C6 H6A 109.470 3.000
3BI N6 C6 C3 109.470 3.000
3BI H6 C6 H6A 107.900 3.000
3BI H6 C6 C3 109.470 3.000
3BI H6A C6 C3 109.470 3.000
3BI C6 C3 C4 120.000 3.000
3BI C6 C3 N4 120.000 3.000
3BI C4 C3 N4 120.000 3.000
3BI C3 C4 H4 120.000 3.000
3BI C3 C4 N5 120.000 3.000
3BI H4 C4 N5 120.000 3.000
3BI C3 N4 C2 120.000 3.000
3BI N4 C2 C1 120.000 3.000
3BI N4 C2 C5 120.000 3.000
3BI C1 C2 C5 120.000 3.000
3BI C2 C1 N3 120.000 3.000
3BI C2 C1 N2 120.000 3.000
3BI N3 C1 N2 120.000 3.000
3BI C1 N3 HN3A 120.000 3.000
3BI C1 N3 HN3 120.000 3.000
3BI HN3A N3 HN3 120.000 3.000
3BI C1 N2 C 120.000 3.000
3BI N2 C N1 120.000 3.000
3BI N2 C N 120.000 3.000
3BI N1 C N 120.000 3.000
3BI C N1 HN1A 120.000 3.000
3BI C N1 HN1 120.000 3.000
3BI HN1A N1 HN1 120.000 3.000
3BI C N C5 120.000 3.000
3BI N C5 N5 120.000 3.000
3BI N C5 C2 120.000 3.000
3BI N5 C5 C2 120.000 3.000
3BI C5 N5 C4 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
3BI var_1 O3 C23 C22 C21 -0.048 20.000 3
3BI var_2 C23 C22 C21 C20 -179.953 20.000 3
3BI var_3 C22 C21 C20 C19 -174.998 20.000 3
3BI var_4 C21 C20 C24 O6 120.018 20.000 3
3BI var_5 C21 C20 C19 P 164.964 20.000 3
3BI var_6 C20 C19 P C18 175.031 20.000 1
3BI var_7 C19 P O7 H28 -59.997 20.000 1
3BI var_8 C19 P C18 C17 -174.977 20.000 1
3BI var_9 P C18 C17 C15 179.948 20.000 3
3BI var_10 C18 C17 C15 N7 65.005 20.000 3
3BI var_11 C17 C15 C16 O1 60.078 20.000 3
3BI var_12 C17 C15 N7 C14 -155.012 20.000 3
3BI CONST_1 C15 N7 C14 C8 180.000 0.000 0
3BI var_13 N7 C14 C8 C13 0.017 20.000 1
3BI CONST_2 C14 C8 C13 C12 180.000 0.000 0
3BI CONST_3 C8 C13 C12 C11 0.000 0.000 0
3BI CONST_4 C13 C12 C11 N6 180.000 0.000 0
3BI CONST_5 C12 C11 C10 C9 0.000 0.000 0
3BI CONST_6 C11 C10 C9 C8 0.000 0.000 0
3BI CONST_7 C10 C9 C8 C14 180.000 0.000 0
3BI var_14 C12 C11 N6 C6 -179.991 20.000 1
3BI var_15 C11 N6 C7 H7 -89.946 20.000 1
3BI var_16 C11 N6 C6 C3 -90.008 20.000 1
3BI var_17 N6 C6 C3 N4 -85.100 20.000 2
3BI CONST_8 C6 C3 C4 N5 180.000 0.000 0
3BI CONST_9 C3 C4 N5 C5 0.000 0.000 0
3BI CONST_10 C6 C3 N4 C2 180.000 0.000 0
3BI CONST_11 C3 N4 C2 C1 180.000 0.000 0
3BI CONST_12 N4 C2 C5 N 180.000 0.000 0
3BI CONST_13 N4 C2 C1 N2 180.000 0.000 0
3BI CONST_14 C2 C1 N3 HN3 -0.009 0.000 0
3BI CONST_15 C2 C1 N2 C 0.000 0.000 0
3BI CONST_16 C1 N2 C N 0.000 0.000 0
3BI CONST_17 N2 C N1 HN1 -179.711 0.000 0
3BI CONST_18 N2 C N C5 0.000 0.000 0
3BI CONST_19 C N C5 N5 180.000 0.000 0
3BI CONST_20 N C5 N5 C4 180.000 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
3BI chir_01 C15 C16 C17 N7 negativ
3BI chir_02 C20 C19 C24 C21 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
3BI plan-1 N1 0.020
3BI plan-1 C 0.020
3BI plan-1 HN1 0.020
3BI plan-1 HN1A 0.020
3BI plan-2 C2 0.020
3BI plan-2 N4 0.020
3BI plan-2 C5 0.020
3BI plan-2 C1 0.020
3BI plan-2 C 0.020
3BI plan-2 N 0.020
3BI plan-2 N2 0.020
3BI plan-2 N1 0.020
3BI plan-2 C3 0.020
3BI plan-2 N5 0.020
3BI plan-2 N3 0.020
3BI plan-2 C4 0.020
3BI plan-2 H4 0.020
3BI plan-2 C6 0.020
3BI plan-2 HN1A 0.020
3BI plan-2 HN1 0.020
3BI plan-2 HN3A 0.020
3BI plan-2 HN3 0.020
3BI plan-3 N3 0.020
3BI plan-3 C1 0.020
3BI plan-3 HN3 0.020
3BI plan-3 HN3A 0.020
3BI plan-4 C9 0.020
3BI plan-4 C8 0.020
3BI plan-4 C10 0.020
3BI plan-4 H9 0.020
3BI plan-4 C11 0.020
3BI plan-4 C12 0.020
3BI plan-4 C13 0.020
3BI plan-4 N6 0.020
3BI plan-4 H12 0.020
3BI plan-4 H13 0.020
3BI plan-4 C14 0.020
3BI plan-4 H10 0.020
3BI plan-5 C14 0.020
3BI plan-5 O 0.020
3BI plan-5 N7 0.020
3BI plan-5 C8 0.020
3BI plan-5 HN7 0.020
3BI plan-6 C16 0.020
3BI plan-6 C15 0.020
3BI plan-6 O1 0.020
3BI plan-6 O2 0.020
3BI plan-7 C24 0.020
3BI plan-7 C20 0.020
3BI plan-7 O6 0.020
3BI plan-7 O5 0.020
3BI plan-8 C23 0.020
3BI plan-8 C22 0.020
3BI plan-8 O4 0.020
3BI plan-8 O3 0.020
3BI plan-9 N7 0.020
3BI plan-9 C14 0.020
3BI plan-9 C15 0.020
3BI plan-9 HN7 0.020
3BI plan-10 N6 0.020
3BI plan-10 C6 0.020
3BI plan-10 C7 0.020
3BI plan-10 C11 0.020
# ------------------------------------------------------
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