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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
NC1 NC1 'NITROCEFIN ACYL-SERINE ' peptide 63 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NC1
#
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
NC1 N N NH2 0.000 0.000 0.000 0.000
NC1 HN1 H H 0.000 0.944 0.358 0.007
NC1 HN2 H H 0.000 -0.327 -0.552 -0.779
NC1 CA C CH1 0.000 -0.886 0.279 1.109
NC1 H19 H H 0.000 -1.649 0.971 0.727
NC1 CB C CH2 0.000 -1.628 -0.990 1.522
NC1 HB2 H H 0.000 -0.871 -1.684 1.895
NC1 HB3 H H 0.000 -2.077 -1.397 0.614
NC1 OG O O2 -0.500 -2.678 -0.801 2.552
NC1 C7 C C 0.000 -3.338 -1.785 2.953
NC1 O8 O O -0.500 -3.191 -2.961 2.551
NC1 C9 C CH1 0.000 -4.373 -1.396 3.995
NC1 H10 H H 0.000 -4.183 -1.985 4.903
NC1 N10 N NH1 0.000 -4.298 -0.001 4.342
NC1 HN10 H H 0.000 -4.880 0.654 3.841
NC1 C11 C C 0.000 -3.457 0.481 5.339
NC1 C13 C CH2 0.000 -3.575 1.985 5.491
NC1 H12 H H 0.000 -4.607 2.207 5.768
NC1 H13 H H 0.000 -3.356 2.431 4.518
NC1 C14 C CR5 0.000 -2.641 2.555 6.527
NC1 C18 C CR15 0.000 -1.284 2.464 6.563
NC1 H16 H H 0.000 -0.686 1.950 5.820
NC1 C17 C CR15 0.000 -0.753 3.131 7.704
NC1 H15 H H 0.000 0.304 3.186 7.935
NC1 C16 C CR15 0.000 -1.741 3.697 8.478
NC1 H14 H H 0.000 -1.553 4.251 9.389
NC1 S15 S S2 0.000 -3.302 3.424 7.830
NC1 O12 O O 0.000 -2.705 -0.213 6.019
NC1 C2 C CH1 0.000 -5.773 -1.732 3.496
NC1 H9 H H 0.000 -5.832 -2.811 3.295
NC1 N3 N NH1 0.000 -6.044 -1.009 2.271
NC1 HN3 H H 0.000 -5.248 -0.689 1.739
NC1 C4 C C 0.000 -7.297 -0.718 1.766
NC1 C19 C C 0.000 -7.297 -0.082 0.371
NC1 O21 O OC -0.500 -7.251 1.168 0.374
NC1 O20 O OC -0.500 -7.342 -0.905 -0.570
NC1 C5 C C 0.000 -8.456 -0.964 2.418
NC1 C6 C CH2 0.000 -8.494 -1.581 3.804
NC1 H7 H H 0.000 -8.651 -2.654 3.673
NC1 H6 H H 0.000 -9.352 -1.150 4.324
NC1 S1 S S2 0.000 -6.988 -1.302 4.782
NC1 C22 C C1 0.000 -9.780 -0.695 1.894
NC1 H5 H H 0.000 -9.870 -0.265 0.911
NC1 C23 C C1 0.000 -10.892 -0.958 2.582
NC1 H4 H H 0.000 -10.784 -1.381 3.566
NC1 C24 C CR6 0.000 -12.259 -0.712 2.089
NC1 C29 C CR16 0.000 -12.877 -1.726 1.371
NC1 H3 H H 0.000 -12.359 -2.659 1.188
NC1 C28 C CR16 0.000 -14.171 -1.533 0.886
NC1 HC28 H H 0.000 -14.661 -2.318 0.324
NC1 C27 C CR6 0.000 -14.833 -0.329 1.126
NC1 N33 N N 1.000 -16.150 -0.132 0.632
NC1 O35 O O 0.000 -16.728 0.958 0.858
NC1 O34 O O -1.000 -16.700 -1.054 -0.017
NC1 C26 C CR16 0.000 -14.200 0.683 1.849
NC1 H1 H H 0.000 -14.714 1.618 2.034
NC1 C25 C CR6 0.000 -12.906 0.490 2.333
NC1 N30 N N 1.000 -12.290 1.543 3.068
NC1 O31 O O -1.000 -12.929 2.604 3.254
NC1 O32 O O 0.000 -11.128 1.374 3.505
NC1 C C C 0.000 -0.155 1.026 2.240
NC1 O O OC -0.500 -0.533 2.196 2.468
NC1 OXT O OC -0.500 0.754 0.370 2.796
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
NC1 N n/a CA START
NC1 HN1 N . .
NC1 HN2 N . .
NC1 CA N C .
NC1 H19 CA . .
NC1 CB CA OG .
NC1 HB2 CB . .
NC1 HB3 CB . .
NC1 OG CB C7 .
NC1 C7 OG C9 .
NC1 O8 C7 . .
NC1 C9 C7 C2 .
NC1 H10 C9 . .
NC1 N10 C9 C11 .
NC1 HN10 N10 . .
NC1 C11 N10 O12 .
NC1 C13 C11 C14 .
NC1 H12 C13 . .
NC1 H13 C13 . .
NC1 C14 C13 C18 .
NC1 C18 C14 C17 .
NC1 H16 C18 . .
NC1 C17 C18 C16 .
NC1 H15 C17 . .
NC1 C16 C17 S15 .
NC1 H14 C16 . .
NC1 S15 C16 . .
NC1 O12 C11 . .
NC1 C2 C9 N3 .
NC1 H9 C2 . .
NC1 N3 C2 C4 .
NC1 HN3 N3 . .
NC1 C4 N3 C5 .
NC1 C19 C4 O20 .
NC1 O21 C19 . .
NC1 O20 C19 . .
NC1 C5 C4 C22 .
NC1 C6 C5 S1 .
NC1 H7 C6 . .
NC1 H6 C6 . .
NC1 S1 C6 . .
NC1 C22 C5 C23 .
NC1 H5 C22 . .
NC1 C23 C22 C24 .
NC1 H4 C23 . .
NC1 C24 C23 C29 .
NC1 C29 C24 C28 .
NC1 H3 C29 . .
NC1 C28 C29 C27 .
NC1 HC28 C28 . .
NC1 C27 C28 C26 .
NC1 N33 C27 O34 .
NC1 O35 N33 . .
NC1 O34 N33 . .
NC1 C26 C27 C25 .
NC1 H1 C26 . .
NC1 C25 C26 N30 .
NC1 N30 C25 O32 .
NC1 O31 N30 . .
NC1 O32 N30 . .
NC1 C CA . END
NC1 O C . .
NC1 OXT C . .
NC1 S1 C2 . ADD
NC1 C14 S15 . ADD
NC1 C24 C25 . 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
NC1 S1 C2 single 1.765 0.020
NC1 S1 C6 single 1.762 0.020
NC1 N3 C2 single 1.450 0.020
NC1 C2 C9 single 1.524 0.020
NC1 H9 C2 single 1.099 0.020
NC1 C4 N3 single 1.330 0.020
NC1 C5 C4 double 1.330 0.020
NC1 C19 C4 single 1.460 0.020
NC1 C6 C5 single 1.510 0.020
NC1 C22 C5 single 1.475 0.020
NC1 H6 C6 single 1.092 0.020
NC1 H7 C6 single 1.092 0.020
NC1 O8 C7 deloc 1.220 0.020
NC1 C9 C7 single 1.500 0.020
NC1 C7 OG deloc 1.454 0.020
NC1 N10 C9 single 1.450 0.020
NC1 H10 C9 single 1.099 0.020
NC1 C11 N10 single 1.330 0.020
NC1 O12 C11 double 1.220 0.020
NC1 C13 C11 single 1.510 0.020
NC1 C14 C13 single 1.510 0.020
NC1 H12 C13 single 1.092 0.020
NC1 H13 C13 single 1.092 0.020
NC1 C14 S15 single 1.745 0.020
NC1 C18 C14 double 1.387 0.020
NC1 S15 C16 single 1.745 0.020
NC1 C16 C17 double 1.380 0.020
NC1 H14 C16 single 1.083 0.020
NC1 C17 C18 single 1.380 0.020
NC1 H15 C17 single 1.083 0.020
NC1 H16 C18 single 1.083 0.020
NC1 O20 C19 deloc 1.250 0.020
NC1 O21 C19 deloc 1.250 0.020
NC1 C23 C22 double 1.330 0.020
NC1 H5 C22 single 1.077 0.020
NC1 C24 C23 single 1.480 0.020
NC1 H4 C23 single 1.077 0.020
NC1 C24 C25 double 1.487 0.020
NC1 C29 C24 single 1.390 0.020
NC1 C25 C26 single 1.390 0.020
NC1 N30 C25 single 1.400 0.020
NC1 C26 C27 double 1.390 0.020
NC1 H1 C26 single 1.083 0.020
NC1 C27 C28 single 1.390 0.020
NC1 N33 C27 single 1.400 0.020
NC1 C28 C29 double 1.390 0.020
NC1 HC28 C28 single 1.083 0.020
NC1 H3 C29 single 1.083 0.020
NC1 O31 N30 single 1.400 0.020
NC1 O32 N30 double 1.220 0.020
NC1 O34 N33 single 1.400 0.020
NC1 O35 N33 double 1.220 0.020
NC1 CA N single 1.450 0.020
NC1 CB CA single 1.524 0.020
NC1 C CA single 1.500 0.020
NC1 H19 CA single 1.099 0.020
NC1 OG CB single 1.426 0.020
NC1 HB2 CB single 1.092 0.020
NC1 HB3 CB single 1.092 0.020
NC1 O C deloc 1.250 0.020
NC1 OXT C deloc 1.250 0.020
NC1 HN3 N3 single 1.010 0.020
NC1 HN10 N10 single 1.010 0.020
NC1 HN1 N single 1.010 0.020
NC1 HN2 N 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
NC1 HN1 N HN2 120.000 3.000
NC1 HN1 N CA 120.000 3.000
NC1 HN2 N CA 120.000 3.000
NC1 N CA H19 109.470 3.000
NC1 N CA CB 109.470 3.000
NC1 N CA C 109.470 3.000
NC1 H19 CA CB 108.340 3.000
NC1 H19 CA C 108.810 3.000
NC1 CB CA C 109.470 3.000
NC1 CA CB HB2 109.470 3.000
NC1 CA CB HB3 109.470 3.000
NC1 CA CB OG 109.470 3.000
NC1 HB2 CB HB3 107.900 3.000
NC1 HB2 CB OG 109.470 3.000
NC1 HB3 CB OG 109.470 3.000
NC1 CB OG C7 120.000 3.000
NC1 OG C7 O8 119.000 3.000
NC1 OG C7 C9 120.000 3.000
NC1 O8 C7 C9 120.500 3.000
NC1 C7 C9 H10 108.810 3.000
NC1 C7 C9 N10 111.600 3.000
NC1 C7 C9 C2 109.470 3.000
NC1 H10 C9 N10 108.550 3.000
NC1 H10 C9 C2 108.340 3.000
NC1 N10 C9 C2 110.000 3.000
NC1 C9 N10 HN10 118.500 3.000
NC1 C9 N10 C11 121.500 3.000
NC1 HN10 N10 C11 120.000 3.000
NC1 N10 C11 C13 116.500 3.000
NC1 N10 C11 O12 123.000 3.000
NC1 C13 C11 O12 120.500 3.000
NC1 C11 C13 H12 109.470 3.000
NC1 C11 C13 H13 109.470 3.000
NC1 C11 C13 C14 109.500 3.000
NC1 H12 C13 H13 107.900 3.000
NC1 H12 C13 C14 109.470 3.000
NC1 H13 C13 C14 109.470 3.000
NC1 C13 C14 C18 126.000 3.000
NC1 C13 C14 S15 108.000 3.000
NC1 C18 C14 S15 108.000 3.000
NC1 C14 C18 H16 126.000 3.000
NC1 C14 C18 C17 108.000 3.000
NC1 H16 C18 C17 126.000 3.000
NC1 C18 C17 H15 126.000 3.000
NC1 C18 C17 C16 108.000 3.000
NC1 H15 C17 C16 126.000 3.000
NC1 C17 C16 H14 126.000 3.000
NC1 C17 C16 S15 108.000 3.000
NC1 H14 C16 S15 108.000 3.000
NC1 C16 S15 C14 91.007 3.000
NC1 C9 C2 H9 108.340 3.000
NC1 C9 C2 N3 110.000 3.000
NC1 C9 C2 S1 109.500 3.000
NC1 H9 C2 N3 108.550 3.000
NC1 H9 C2 S1 109.500 3.000
NC1 N3 C2 S1 109.500 3.000
NC1 C2 N3 HN3 118.500 3.000
NC1 C2 N3 C4 121.500 3.000
NC1 HN3 N3 C4 120.000 3.000
NC1 N3 C4 C19 120.000 3.000
NC1 N3 C4 C5 120.000 3.000
NC1 C19 C4 C5 120.000 3.000
NC1 C4 C19 O21 120.000 3.000
NC1 C4 C19 O20 120.000 3.000
NC1 O21 C19 O20 123.000 3.000
NC1 C4 C5 C6 120.000 3.000
NC1 C4 C5 C22 120.000 3.000
NC1 C6 C5 C22 120.000 3.000
NC1 C5 C6 H7 109.470 3.000
NC1 C5 C6 H6 109.470 3.000
NC1 C5 C6 S1 109.500 3.000
NC1 H7 C6 H6 107.900 3.000
NC1 H7 C6 S1 109.500 3.000
NC1 H6 C6 S1 109.500 3.000
NC1 C6 S1 C2 97.869 3.000
NC1 C5 C22 H5 120.000 3.000
NC1 C5 C22 C23 120.000 3.000
NC1 H5 C22 C23 120.000 3.000
NC1 C22 C23 H4 120.000 3.000
NC1 C22 C23 C24 120.000 3.000
NC1 H4 C23 C24 120.000 3.000
NC1 C23 C24 C29 120.000 3.000
NC1 C23 C24 C25 120.000 3.000
NC1 C29 C24 C25 120.000 3.000
NC1 C24 C29 H3 120.000 3.000
NC1 C24 C29 C28 120.000 3.000
NC1 H3 C29 C28 120.000 3.000
NC1 C29 C28 HC28 120.000 3.000
NC1 C29 C28 C27 120.000 3.000
NC1 HC28 C28 C27 120.000 3.000
NC1 C28 C27 N33 120.000 3.000
NC1 C28 C27 C26 120.000 3.000
NC1 N33 C27 C26 120.000 3.000
NC1 C27 N33 O35 120.000 3.000
NC1 C27 N33 O34 120.000 3.000
NC1 O35 N33 O34 120.000 3.000
NC1 C27 C26 H1 120.000 3.000
NC1 C27 C26 C25 120.000 3.000
NC1 H1 C26 C25 120.000 3.000
NC1 C26 C25 N30 120.000 3.000
NC1 C26 C25 C24 120.000 3.000
NC1 N30 C25 C24 120.000 3.000
NC1 C25 N30 O31 120.000 3.000
NC1 C25 N30 O32 120.000 3.000
NC1 O31 N30 O32 120.000 3.000
NC1 CA C O 118.500 3.000
NC1 CA C OXT 118.500 3.000
NC1 O C OXT 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
NC1 var_1 HN2 N CA C 175.000 20.000 1
NC1 var_2 N CA CB OG -173.510 20.000 3
NC1 var_3 CA CB OG C7 179.995 20.000 1
NC1 var_4 CB OG C7 C9 -179.460 20.000 1
NC1 var_5 OG C7 C9 C2 119.172 20.000 3
NC1 var_6 C7 C9 N10 C11 -87.372 20.000 3
NC1 CONST_1 C9 N10 C11 O12 0.000 0.000 0
NC1 var_7 N10 C11 C13 C14 -177.851 20.000 3
NC1 var_8 C11 C13 C14 C18 58.228 20.000 2
NC1 CONST_2 C13 C14 S15 C16 180.000 0.000 0
NC1 CONST_3 C13 C14 C18 C17 180.000 0.000 0
NC1 CONST_4 C14 C18 C17 C16 0.000 0.000 0
NC1 CONST_5 C18 C17 C16 S15 0.000 0.000 0
NC1 CONST_6 C17 C16 S15 C14 0.000 0.000 0
NC1 var_9 C7 C9 C2 N3 -59.996 20.000 3
NC1 var_10 C9 C2 N3 C4 -150.000 20.000 3
NC1 CONST_7 C2 N3 C4 C5 0.000 0.000 0
NC1 var_11 N3 C4 C19 O20 89.764 20.000 1
NC1 var_12 N3 C4 C5 C22 180.000 20.000 1
NC1 var_13 C4 C5 C6 S1 30.000 20.000 3
NC1 var_14 C5 C6 S1 C2 -60.000 20.000 1
NC1 var_15 C6 S1 C2 C9 180.000 20.000 1
NC1 var_16 C4 C5 C22 C23 179.966 20.000 1
NC1 CONST_8 C5 C22 C23 C24 -179.547 0.000 0
NC1 var_17 C22 C23 C24 C29 88.900 20.000 1
NC1 CONST_9 C23 C24 C25 C26 180.000 0.000 0
NC1 CONST_10 C23 C24 C29 C28 180.000 0.000 0
NC1 CONST_11 C24 C29 C28 C27 0.000 0.000 0
NC1 CONST_12 C29 C28 C27 C26 0.000 0.000 0
NC1 var_18 C28 C27 N33 O34 0.085 20.000 1
NC1 CONST_13 C28 C27 C26 C25 0.000 0.000 0
NC1 CONST_14 C27 C26 C25 N30 180.000 0.000 0
NC1 var_19 C26 C25 N30 O32 179.956 20.000 1
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
NC1 chir_01 C2 S1 N3 C9 negativ
NC1 chir_02 C9 C2 C7 N10 negativ
NC1 chir_03 CA N CB C 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
NC1 plan-1 N3 0.020
NC1 plan-1 C2 0.020
NC1 plan-1 C4 0.020
NC1 plan-1 HN3 0.020
NC1 plan-2 C4 0.020
NC1 plan-2 N3 0.020
NC1 plan-2 C5 0.020
NC1 plan-2 C19 0.020
NC1 plan-2 HN3 0.020
NC1 plan-3 C5 0.020
NC1 plan-3 C4 0.020
NC1 plan-3 C6 0.020
NC1 plan-3 C22 0.020
NC1 plan-3 H5 0.020
NC1 plan-4 C7 0.020
NC1 plan-4 O8 0.020
NC1 plan-4 C9 0.020
NC1 plan-4 OG 0.020
NC1 plan-5 N10 0.020
NC1 plan-5 C9 0.020
NC1 plan-5 C11 0.020
NC1 plan-5 HN10 0.020
NC1 plan-6 C11 0.020
NC1 plan-6 N10 0.020
NC1 plan-6 O12 0.020
NC1 plan-6 C13 0.020
NC1 plan-6 HN10 0.020
NC1 plan-7 C14 0.020
NC1 plan-7 C13 0.020
NC1 plan-7 S15 0.020
NC1 plan-7 C18 0.020
NC1 plan-7 C16 0.020
NC1 plan-7 C17 0.020
NC1 plan-7 H14 0.020
NC1 plan-7 H15 0.020
NC1 plan-7 H16 0.020
NC1 plan-8 C19 0.020
NC1 plan-8 C4 0.020
NC1 plan-8 O20 0.020
NC1 plan-8 O21 0.020
NC1 plan-9 C22 0.020
NC1 plan-9 C5 0.020
NC1 plan-9 C23 0.020
NC1 plan-9 H5 0.020
NC1 plan-9 C24 0.020
NC1 plan-9 H4 0.020
NC1 plan-10 C24 0.020
NC1 plan-10 C23 0.020
NC1 plan-10 C25 0.020
NC1 plan-10 C29 0.020
NC1 plan-10 C26 0.020
NC1 plan-10 C27 0.020
NC1 plan-10 C28 0.020
NC1 plan-10 N30 0.020
NC1 plan-10 H1 0.020
NC1 plan-10 N33 0.020
NC1 plan-10 HC28 0.020
NC1 plan-10 H3 0.020
NC1 plan-10 H4 0.020
NC1 plan-11 N30 0.020
NC1 plan-11 C25 0.020
NC1 plan-11 O31 0.020
NC1 plan-11 O32 0.020
NC1 plan-12 N33 0.020
NC1 plan-12 C27 0.020
NC1 plan-12 O34 0.020
NC1 plan-12 O35 0.020
NC1 plan-13 N 0.020
NC1 plan-13 CA 0.020
NC1 plan-13 HN1 0.020
NC1 plan-13 HN2 0.020
NC1 plan-14 C 0.020
NC1 plan-14 CA 0.020
NC1 plan-14 O 0.020
NC1 plan-14 OXT 0.020
# ------------------------------------------------------
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