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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
GET GET 'GENETICIN ' non-polymer 74 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GET
#
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
GET O43 O OH1 0.000 0.000 0.000 0.000
GET H43 H H 0.000 0.202 -0.793 -0.514
GET C43 C CT 0.000 -1.026 0.745 -0.659
GET C83 C CH3 0.000 -0.547 1.156 -2.053
GET H833 H H 0.000 -1.307 1.711 -2.539
GET H832 H H 0.000 0.324 1.751 -1.967
GET H831 H H 0.000 -0.327 0.289 -2.621
GET C33 C CH1 0.000 -1.355 1.994 0.164
GET H331 H H 0.000 -2.063 2.625 -0.391
GET N33 N NH1 0.000 -0.124 2.750 0.428
GET H33 H H 0.000 0.808 2.372 0.519
GET C93 C CH3 0.000 -0.510 4.163 0.536
GET H933 H H 0.000 -0.960 4.481 -0.370
GET H932 H H 0.000 -1.202 4.285 1.331
GET H931 H H 0.000 0.348 4.756 0.727
GET C23 C CH1 0.000 -1.986 1.560 1.492
GET H231 H H 0.000 -1.241 1.020 2.093
GET O23 O OH1 0.000 -2.435 2.711 2.208
GET H23 H H 0.000 -2.832 2.434 3.045
GET C53 C CH2 0.000 -2.286 -0.116 -0.783
GET H531 H H 0.000 -2.060 -0.997 -1.387
GET H532 H H 0.000 -3.072 0.465 -1.268
GET O53 O O2 0.000 -2.724 -0.525 0.510
GET C13 C CH1 0.000 -3.173 0.639 1.201
GET H131 H H 0.000 -3.645 0.342 2.148
GET O62 O O2 0.000 -4.125 1.331 0.393
GET C62 C CH1 0.000 -5.347 0.595 0.472
GET H621 H H 0.000 -5.123 -0.474 0.590
GET C12 C CH1 0.000 -6.160 1.082 1.673
GET H12 H H 0.000 -6.384 2.151 1.554
GET N12 N NH2 0.000 -5.386 0.878 2.904
GET H122 H H 0.000 -4.460 0.467 2.864
GET H121 H H 0.000 -5.772 1.145 3.802
GET C52 C CH1 0.000 -6.155 0.808 -0.811
GET H521 H H 0.000 -6.379 1.877 -0.930
GET O52 O OH1 0.000 -5.395 0.353 -1.932
GET H52 H H 0.000 -4.643 0.945 -2.071
GET C42 C CH1 0.000 -7.462 0.020 -0.726
GET H421 H H 0.000 -7.238 -1.050 -0.608
GET C32 C CH1 0.000 -8.275 0.506 0.475
GET H32 H H 0.000 -8.499 1.576 0.356
GET N32 N NH2 0.000 -9.531 -0.250 0.555
GET H322 H H 0.000 -9.791 -0.891 -0.185
GET H321 H H 0.000 -10.146 -0.136 1.352
GET C22 C CH2 0.000 -7.468 0.294 1.756
GET H222 H H 0.000 -7.248 -0.769 1.875
GET H221 H H 0.000 -8.050 0.642 2.613
GET O11 O O2 0.000 -8.216 0.218 -1.923
GET C11 C CH1 0.000 -7.801 -0.791 -2.845
GET H111 H H 0.000 -6.705 -0.869 -2.831
GET O51 O O2 0.000 -8.371 -2.043 -2.466
GET C51 C CH1 0.000 -9.776 -1.851 -2.323
GET H511 H H 0.000 -9.963 -1.003 -1.649
GET C61 C CH1 0.000 -10.405 -3.116 -1.735
GET H611 H H 0.000 -10.217 -3.965 -2.406
GET C71 C CH3 0.000 -9.786 -3.402 -0.365
GET H713 H H 0.000 -8.741 -3.543 -0.470
GET H712 H H 0.000 -9.967 -2.584 0.284
GET H711 H H 0.000 -10.220 -4.277 0.044
GET O61 O OH1 0.000 -11.813 -2.924 -1.589
GET H61 H H 0.000 -11.977 -2.177 -0.999
GET C41 C CH1 0.000 -10.403 -1.562 -3.688
GET H411 H H 0.000 -10.199 -2.399 -4.371
GET O41 O OH1 0.000 -11.814 -1.400 -3.542
GET H41 H H 0.000 -12.208 -1.217 -4.406
GET C31 C CH1 0.000 -9.791 -0.276 -4.257
GET H311 H H 0.000 -10.084 0.579 -3.632
GET O31 O OH1 0.000 -10.255 -0.075 -5.593
GET H31 H H 0.000 -11.219 0.002 -5.590
GET C21 C CH1 0.000 -8.266 -0.417 -4.254
GET H21 H H 0.000 -7.967 -1.205 -4.960
GET N21 N NH2 0.000 -7.655 0.857 -4.652
GET H212 H H 0.000 -8.237 1.656 -4.876
GET H211 H H 0.000 -6.647 0.947 -4.705
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
GET O43 n/a C43 START
GET H43 O43 . .
GET C43 O43 C53 .
GET C83 C43 H831 .
GET H833 C83 . .
GET H832 C83 . .
GET H831 C83 . .
GET C33 C43 C23 .
GET H331 C33 . .
GET N33 C33 C93 .
GET H33 N33 . .
GET C93 N33 H931 .
GET H933 C93 . .
GET H932 C93 . .
GET H931 C93 . .
GET C23 C33 O23 .
GET H231 C23 . .
GET O23 C23 H23 .
GET H23 O23 . .
GET C53 C43 O53 .
GET H531 C53 . .
GET H532 C53 . .
GET O53 C53 C13 .
GET C13 O53 O62 .
GET H131 C13 . .
GET O62 C13 C62 .
GET C62 O62 C52 .
GET H621 C62 . .
GET C12 C62 N12 .
GET H12 C12 . .
GET N12 C12 H121 .
GET H122 N12 . .
GET H121 N12 . .
GET C52 C62 C42 .
GET H521 C52 . .
GET O52 C52 H52 .
GET H52 O52 . .
GET C42 C52 O11 .
GET H421 C42 . .
GET C32 C42 C22 .
GET H32 C32 . .
GET N32 C32 H321 .
GET H322 N32 . .
GET H321 N32 . .
GET C22 C32 H221 .
GET H222 C22 . .
GET H221 C22 . .
GET O11 C42 C11 .
GET C11 O11 O51 .
GET H111 C11 . .
GET O51 C11 C51 .
GET C51 O51 C41 .
GET H511 C51 . .
GET C61 C51 O61 .
GET H611 C61 . .
GET C71 C61 H711 .
GET H713 C71 . .
GET H712 C71 . .
GET H711 C71 . .
GET O61 C61 H61 .
GET H61 O61 . .
GET C41 C51 C31 .
GET H411 C41 . .
GET O41 C41 H41 .
GET H41 O41 . .
GET C31 C41 C21 .
GET H311 C31 . .
GET O31 C31 H31 .
GET H31 O31 . .
GET C21 C31 N21 .
GET H21 C21 . .
GET N21 C21 H211 .
GET H212 N21 . .
GET H211 N21 . END
GET C11 C21 . ADD
GET C12 C22 . ADD
GET C13 C23 . 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
GET C11 O11 single 1.426 0.020
GET C11 C21 single 1.524 0.020
GET O51 C11 single 1.426 0.020
GET H111 C11 single 1.099 0.020
GET O11 C42 single 1.426 0.020
GET N21 C21 single 1.450 0.020
GET C21 C31 single 1.524 0.020
GET H21 C21 single 1.099 0.020
GET H211 N21 single 1.010 0.020
GET H212 N21 single 1.010 0.020
GET O31 C31 single 1.432 0.020
GET C31 C41 single 1.524 0.020
GET H311 C31 single 1.099 0.020
GET H31 O31 single 0.967 0.020
GET O41 C41 single 1.432 0.020
GET C41 C51 single 1.524 0.020
GET H411 C41 single 1.099 0.020
GET H41 O41 single 0.967 0.020
GET C51 O51 single 1.426 0.020
GET C61 C51 single 1.524 0.020
GET H511 C51 single 1.099 0.020
GET O61 C61 single 1.432 0.020
GET C71 C61 single 1.524 0.020
GET H611 C61 single 1.099 0.020
GET H61 O61 single 0.967 0.020
GET H711 C71 single 1.059 0.020
GET H712 C71 single 1.059 0.020
GET H713 C71 single 1.059 0.020
GET N12 C12 single 1.450 0.020
GET C12 C22 single 1.524 0.020
GET C12 C62 single 1.524 0.020
GET H12 C12 single 1.099 0.020
GET H121 N12 single 1.010 0.020
GET H122 N12 single 1.010 0.020
GET C22 C32 single 1.524 0.020
GET H221 C22 single 1.092 0.020
GET H222 C22 single 1.092 0.020
GET N32 C32 single 1.450 0.020
GET C32 C42 single 1.524 0.020
GET H32 C32 single 1.099 0.020
GET H321 N32 single 1.010 0.020
GET H322 N32 single 1.010 0.020
GET C42 C52 single 1.524 0.020
GET H421 C42 single 1.099 0.020
GET O52 C52 single 1.432 0.020
GET C52 C62 single 1.524 0.020
GET H521 C52 single 1.099 0.020
GET H52 O52 single 0.967 0.020
GET C62 O62 single 1.426 0.020
GET H621 C62 single 1.099 0.020
GET O62 C13 single 1.426 0.020
GET C13 C23 single 1.524 0.020
GET C13 O53 single 1.426 0.020
GET H131 C13 single 1.099 0.020
GET O23 C23 single 1.432 0.020
GET C23 C33 single 1.524 0.020
GET H231 C23 single 1.099 0.020
GET H23 O23 single 0.967 0.020
GET N33 C33 single 1.450 0.020
GET C33 C43 single 1.524 0.020
GET H331 C33 single 1.099 0.020
GET C93 N33 single 1.450 0.020
GET H33 N33 single 1.010 0.020
GET H931 C93 single 1.059 0.020
GET H932 C93 single 1.059 0.020
GET H933 C93 single 1.059 0.020
GET C43 O43 single 1.432 0.020
GET C83 C43 single 1.524 0.020
GET C53 C43 single 1.524 0.020
GET H43 O43 single 0.967 0.020
GET H831 C83 single 1.059 0.020
GET H832 C83 single 1.059 0.020
GET H833 C83 single 1.059 0.020
GET O53 C53 single 1.426 0.020
GET H531 C53 single 1.092 0.020
GET H532 C53 single 1.092 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
GET H43 O43 C43 109.470 3.000
GET O43 C43 C83 109.470 3.000
GET O43 C43 C33 109.470 3.000
GET O43 C43 C53 109.470 3.000
GET C83 C43 C33 111.000 3.000
GET C83 C43 C53 111.000 3.000
GET C33 C43 C53 111.000 3.000
GET C43 C83 H833 109.470 3.000
GET C43 C83 H832 109.470 3.000
GET C43 C83 H831 109.470 3.000
GET H833 C83 H832 109.470 3.000
GET H833 C83 H831 109.470 3.000
GET H832 C83 H831 109.470 3.000
GET C43 C33 H331 108.340 3.000
GET C43 C33 N33 110.000 3.000
GET C43 C33 C23 111.000 3.000
GET H331 C33 N33 108.550 3.000
GET H331 C33 C23 108.340 3.000
GET N33 C33 C23 110.000 3.000
GET C33 N33 H33 118.500 3.000
GET C33 N33 C93 120.000 3.000
GET H33 N33 C93 118.500 3.000
GET N33 C93 H933 109.470 3.000
GET N33 C93 H932 109.470 3.000
GET N33 C93 H931 109.470 3.000
GET H933 C93 H932 109.470 3.000
GET H933 C93 H931 109.470 3.000
GET H932 C93 H931 109.470 3.000
GET C33 C23 H231 108.340 3.000
GET C33 C23 O23 109.470 3.000
GET C33 C23 C13 111.000 3.000
GET H231 C23 O23 109.470 3.000
GET H231 C23 C13 108.340 3.000
GET O23 C23 C13 109.470 3.000
GET C23 O23 H23 109.470 3.000
GET C43 C53 H531 109.470 3.000
GET C43 C53 H532 109.470 3.000
GET C43 C53 O53 109.500 3.000
GET H531 C53 H532 107.900 3.000
GET H531 C53 O53 109.470 3.000
GET H532 C53 O53 109.470 3.000
GET C53 O53 C13 111.800 3.000
GET O53 C13 H131 109.470 3.000
GET O53 C13 O62 109.470 3.000
GET O53 C13 C23 109.470 3.000
GET H131 C13 O62 109.470 3.000
GET H131 C13 C23 108.340 3.000
GET O62 C13 C23 109.470 3.000
GET C13 O62 C62 111.800 3.000
GET O62 C62 H621 109.470 3.000
GET O62 C62 C12 109.470 3.000
GET O62 C62 C52 109.470 3.000
GET H621 C62 C12 108.340 3.000
GET H621 C62 C52 108.340 3.000
GET C12 C62 C52 111.000 3.000
GET C62 C12 H12 108.340 3.000
GET C62 C12 N12 109.470 3.000
GET C62 C12 C22 111.000 3.000
GET H12 C12 N12 109.470 3.000
GET H12 C12 C22 108.340 3.000
GET N12 C12 C22 109.470 3.000
GET C12 N12 H122 120.000 3.000
GET C12 N12 H121 120.000 3.000
GET H122 N12 H121 120.000 3.000
GET C62 C52 H521 108.340 3.000
GET C62 C52 O52 109.470 3.000
GET C62 C52 C42 111.000 3.000
GET H521 C52 O52 109.470 3.000
GET H521 C52 C42 108.340 3.000
GET O52 C52 C42 109.470 3.000
GET C52 O52 H52 109.470 3.000
GET C52 C42 H421 108.340 3.000
GET C52 C42 C32 111.000 3.000
GET C52 C42 O11 109.470 3.000
GET H421 C42 C32 108.340 3.000
GET H421 C42 O11 109.470 3.000
GET C32 C42 O11 109.470 3.000
GET C42 C32 H32 108.340 3.000
GET C42 C32 N32 109.470 3.000
GET C42 C32 C22 111.000 3.000
GET H32 C32 N32 109.470 3.000
GET H32 C32 C22 108.340 3.000
GET N32 C32 C22 109.470 3.000
GET C32 N32 H322 120.000 3.000
GET C32 N32 H321 120.000 3.000
GET H322 N32 H321 120.000 3.000
GET C32 C22 H222 109.470 3.000
GET C32 C22 H221 109.470 3.000
GET C32 C22 C12 111.000 3.000
GET H222 C22 H221 107.900 3.000
GET H222 C22 C12 109.470 3.000
GET H221 C22 C12 109.470 3.000
GET C42 O11 C11 111.800 3.000
GET O11 C11 H111 109.470 3.000
GET O11 C11 O51 109.470 3.000
GET O11 C11 C21 109.470 3.000
GET H111 C11 O51 109.470 3.000
GET H111 C11 C21 108.340 3.000
GET O51 C11 C21 109.470 3.000
GET C11 O51 C51 111.800 3.000
GET O51 C51 H511 109.470 3.000
GET O51 C51 C61 109.470 3.000
GET O51 C51 C41 109.470 3.000
GET H511 C51 C61 108.340 3.000
GET H511 C51 C41 108.340 3.000
GET C61 C51 C41 111.000 3.000
GET C51 C61 H611 108.340 3.000
GET C51 C61 C71 111.000 3.000
GET C51 C61 O61 109.470 3.000
GET H611 C61 C71 108.340 3.000
GET H611 C61 O61 109.470 3.000
GET C71 C61 O61 109.470 3.000
GET C61 C71 H713 109.470 3.000
GET C61 C71 H712 109.470 3.000
GET C61 C71 H711 109.470 3.000
GET H713 C71 H712 109.470 3.000
GET H713 C71 H711 109.470 3.000
GET H712 C71 H711 109.470 3.000
GET C61 O61 H61 109.470 3.000
GET C51 C41 H411 108.340 3.000
GET C51 C41 O41 109.470 3.000
GET C51 C41 C31 111.000 3.000
GET H411 C41 O41 109.470 3.000
GET H411 C41 C31 108.340 3.000
GET O41 C41 C31 109.470 3.000
GET C41 O41 H41 109.470 3.000
GET C41 C31 H311 108.340 3.000
GET C41 C31 O31 109.470 3.000
GET C41 C31 C21 111.000 3.000
GET H311 C31 O31 109.470 3.000
GET H311 C31 C21 108.340 3.000
GET O31 C31 C21 109.470 3.000
GET C31 O31 H31 109.470 3.000
GET C31 C21 H21 108.340 3.000
GET C31 C21 N21 109.470 3.000
GET C31 C21 C11 111.000 3.000
GET H21 C21 N21 109.470 3.000
GET H21 C21 C11 108.340 3.000
GET N21 C21 C11 109.470 3.000
GET C21 N21 H212 120.000 3.000
GET C21 N21 H211 120.000 3.000
GET H212 N21 H211 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
GET var_1 H43 O43 C43 C53 60.012 20.000 1
GET var_2 O43 C43 C83 H831 60.223 20.000 1
GET var_3 O43 C43 C33 C23 -60.000 20.000 1
GET var_4 C43 C33 N33 C93 150.320 20.000 3
GET var_5 C33 N33 C93 H931 -179.927 20.000 1
GET var_6 C43 C33 C23 O23 180.000 20.000 3
GET var_7 C33 C23 O23 H23 -179.992 20.000 1
GET var_8 O43 C43 C53 O53 60.000 20.000 1
GET var_9 C43 C53 O53 C13 60.000 20.000 1
GET var_10 C53 O53 C13 O62 60.000 20.000 1
GET var_11 O53 C13 C23 C33 60.000 20.000 3
GET var_12 O53 C13 O62 C62 75.914 20.000 1
GET var_13 C13 O62 C62 C52 -152.041 20.000 1
GET var_14 O62 C62 C12 N12 -60.000 20.000 3
GET var_15 C62 C12 C22 C32 -60.000 20.000 3
GET var_16 C62 C12 N12 H121 179.936 20.000 1
GET var_17 O62 C62 C52 C42 180.000 20.000 3
GET var_18 C62 C52 O52 H52 -69.268 20.000 1
GET var_19 C62 C52 C42 O11 180.000 20.000 3
GET var_20 C52 C42 C32 C22 -60.000 20.000 3
GET var_21 C42 C32 N32 H321 172.862 20.000 1
GET var_22 C42 C32 C22 C12 60.000 20.000 3
GET var_23 C52 C42 O11 C11 88.959 20.000 1
GET var_24 C42 O11 C11 O51 75.284 20.000 1
GET var_25 O11 C11 C21 C31 -60.000 20.000 3
GET var_26 O11 C11 O51 C51 60.000 20.000 1
GET var_27 C11 O51 C51 C41 60.000 20.000 1
GET var_28 O51 C51 C61 O61 179.947 20.000 3
GET var_29 C51 C61 C71 H711 -179.990 20.000 3
GET var_30 C51 C61 O61 H61 -59.955 20.000 1
GET var_31 O51 C51 C41 C31 -60.000 20.000 3
GET var_32 C51 C41 O41 H41 -179.997 20.000 1
GET var_33 C51 C41 C31 C21 60.000 20.000 3
GET var_34 C41 C31 O31 H31 59.989 20.000 1
GET var_35 C41 C31 C21 N21 180.000 20.000 3
GET var_36 C31 C21 N21 H211 -179.982 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
GET chir_01 C11 O11 C21 O51 positiv
GET chir_02 C21 C11 N21 C31 positiv
GET chir_03 C31 C21 O31 C41 negativ
GET chir_04 C41 C31 O41 C51 positiv
GET chir_05 C51 C41 O51 C61 positiv
GET chir_06 C61 C51 O61 C71 positiv
GET chir_07 C12 N12 C22 C62 positiv
GET chir_08 C32 C22 N32 C42 positiv
GET chir_09 C42 O11 C32 C52 positiv
GET chir_10 C52 C42 O52 C62 positiv
GET chir_11 C62 C12 C52 O62 negativ
GET chir_12 C13 O62 C23 O53 positiv
GET chir_13 C23 C13 O23 C33 positiv
GET chir_14 C33 C23 N33 C43 negativ
GET chir_15 C43 C33 O43 C83 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
GET plan-1 N21 0.020
GET plan-1 C21 0.020
GET plan-1 H211 0.020
GET plan-1 H212 0.020
GET plan-2 N12 0.020
GET plan-2 C12 0.020
GET plan-2 H121 0.020
GET plan-2 H122 0.020
GET plan-3 N32 0.020
GET plan-3 C32 0.020
GET plan-3 H321 0.020
GET plan-3 H322 0.020
GET plan-4 N33 0.020
GET plan-4 C33 0.020
GET plan-4 C93 0.020
GET plan-4 H33 0.020
# ------------------------------------------------------
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