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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
N30 N30 '"(1R,2R,3S,4R,6S)-4,6-DIAMINO-2-[(5-' non-polymer 65 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N30
#
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
N30 O33 O OH1 0.000 0.000 0.000 0.000
N30 HO33 H H 0.000 0.222 -0.818 -0.462
N30 C33 C CH1 0.000 -1.260 -0.143 0.619
N30 H33 H H 0.000 -1.706 -1.108 0.339
N30 C23 C CH1 0.000 -1.206 -0.021 2.129
N30 H23 H H 0.000 -0.883 -0.957 2.605
N30 O23 O OH1 0.000 -0.377 1.077 2.498
N30 HO23 H H 0.000 -0.804 1.904 2.236
N30 C43 C CH1 0.000 -2.206 0.989 0.253
N30 H43 H H 0.000 -1.640 1.928 0.185
N30 C53 C CH2 0.000 -2.947 0.755 -1.051
N30 H531 H H 0.000 -3.530 -0.165 -0.971
N30 H532 H H 0.000 -2.222 0.655 -1.861
N30 N53 N NH2 0.000 -3.820 1.851 -1.324
N30 HN2 H H 0.000 -3.432 2.754 -1.538
N30 HN1 H H 0.000 -4.816 1.711 -1.299
N30 O43 O O2 0.000 -3.149 1.079 1.337
N30 C13 C CH1 0.000 -2.656 0.310 2.451
N30 H13 H H 0.000 -2.716 0.898 3.377
N30 O52 O O2 0.000 -3.391 -0.900 2.586
N30 C52 C CH1 0.000 -4.776 -0.641 2.793
N30 H52 H H 0.000 -4.917 0.449 2.795
N30 C62 C CH1 0.000 -5.214 -1.174 4.168
N30 H62 H H 0.000 -4.478 -0.854 4.918
N30 O62 O OH1 0.000 -6.485 -0.619 4.512
N30 HO62 H H 0.000 -7.181 -1.091 4.036
N30 C12 C CH1 0.000 -5.340 -2.708 4.228
N30 H12 H H 0.000 -5.861 -2.967 5.161
N30 N12 N NH2 0.000 -4.020 -3.338 4.262
N30 H122 H H 0.000 -3.926 -4.333 4.103
N30 H121 H H 0.000 -3.194 -2.781 4.443
N30 C42 C CH1 0.000 -5.602 -1.220 1.630
N30 H42 H H 0.000 -5.125 -0.930 0.683
N30 C32 C CH1 0.000 -5.732 -2.754 1.665
N30 H32 H H 0.000 -6.505 -3.043 0.939
N30 N32 N NH2 0.000 -4.479 -3.391 1.261
N30 H322 H H 0.000 -4.424 -4.399 1.178
N30 H321 H H 0.000 -3.661 -2.828 1.064
N30 C22 C CH2 0.000 -6.180 -3.245 3.054
N30 H222 H H 0.000 -6.127 -4.336 3.035
N30 H221 H H 0.000 -7.220 -2.935 3.177
N30 O11 O O2 0.000 -6.921 -0.671 1.662
N30 C11 C CH1 0.000 -6.991 0.547 0.921
N30 H11 H H 0.000 -6.017 1.050 0.998
N30 O51 O O2 0.000 -7.263 0.315 -0.462
N30 C51 C CH1 0.000 -8.521 -0.325 -0.697
N30 H51 H H 0.000 -8.528 -1.298 -0.186
N30 C61 C CH2 0.000 -8.632 -0.555 -2.202
N30 H611 H H 0.000 -8.620 0.402 -2.726
N30 H612 H H 0.000 -9.561 -1.082 -2.430
N30 O61 O OH1 0.000 -7.528 -1.338 -2.620
N30 HO61 H H 0.000 -7.008 -1.594 -1.847
N30 C41 C CH1 0.000 -9.676 0.529 -0.159
N30 H41 H H 0.000 -9.748 1.450 -0.753
N30 O41 O OH1 0.000 -10.906 -0.186 -0.257
N30 HO41 H H 0.000 -11.641 0.442 -0.286
N30 C31 C CH1 0.000 -9.458 0.897 1.311
N30 H31 H H 0.000 -9.585 0.004 1.939
N30 O31 O OH1 0.000 -10.419 1.887 1.684
N30 HO31 H H 0.000 -10.078 2.403 2.426
N30 C21 C CH1 0.000 -8.056 1.475 1.515
N30 H21 H H 0.000 -8.005 2.431 0.976
N30 N21 N NH2 0.000 -7.795 1.741 2.912
N30 H212 H H 0.000 -8.528 2.111 3.499
N30 H211 H H 0.000 -6.881 1.557 3.297
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
N30 O33 n/a C33 START
N30 HO33 O33 . .
N30 C33 O33 C43 .
N30 H33 C33 . .
N30 C23 C33 O23 .
N30 H23 C23 . .
N30 O23 C23 HO23 .
N30 HO23 O23 . .
N30 C43 C33 O43 .
N30 H43 C43 . .
N30 C53 C43 N53 .
N30 H531 C53 . .
N30 H532 C53 . .
N30 N53 C53 HN1 .
N30 HN2 N53 . .
N30 HN1 N53 . .
N30 O43 C43 C13 .
N30 C13 O43 O52 .
N30 H13 C13 . .
N30 O52 C13 C52 .
N30 C52 O52 C42 .
N30 H52 C52 . .
N30 C62 C52 C12 .
N30 H62 C62 . .
N30 O62 C62 HO62 .
N30 HO62 O62 . .
N30 C12 C62 N12 .
N30 H12 C12 . .
N30 N12 C12 H121 .
N30 H122 N12 . .
N30 H121 N12 . .
N30 C42 C52 O11 .
N30 H42 C42 . .
N30 C32 C42 C22 .
N30 H32 C32 . .
N30 N32 C32 H321 .
N30 H322 N32 . .
N30 H321 N32 . .
N30 C22 C32 H221 .
N30 H222 C22 . .
N30 H221 C22 . .
N30 O11 C42 C11 .
N30 C11 O11 O51 .
N30 H11 C11 . .
N30 O51 C11 C51 .
N30 C51 O51 C41 .
N30 H51 C51 . .
N30 C61 C51 O61 .
N30 H611 C61 . .
N30 H612 C61 . .
N30 O61 C61 HO61 .
N30 HO61 O61 . .
N30 C41 C51 C31 .
N30 H41 C41 . .
N30 O41 C41 HO41 .
N30 HO41 O41 . .
N30 C31 C41 C21 .
N30 H31 C31 . .
N30 O31 C31 HO31 .
N30 HO31 O31 . .
N30 C21 C31 N21 .
N30 H21 C21 . .
N30 N21 C21 H211 .
N30 H212 N21 . .
N30 H211 N21 . END
N30 C11 C21 . ADD
N30 C12 C22 . ADD
N30 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
N30 C11 C21 single 1.524 0.020
N30 O51 C11 single 1.426 0.020
N30 C11 O11 single 1.426 0.020
N30 H11 C11 single 1.099 0.020
N30 O11 C42 single 1.426 0.020
N30 C21 C31 single 1.524 0.020
N30 N21 C21 single 1.450 0.020
N30 H21 C21 single 1.099 0.020
N30 H211 N21 single 1.010 0.020
N30 H212 N21 single 1.010 0.020
N30 O31 C31 single 1.432 0.020
N30 C31 C41 single 1.524 0.020
N30 H31 C31 single 1.099 0.020
N30 HO31 O31 single 0.967 0.020
N30 O41 C41 single 1.432 0.020
N30 C41 C51 single 1.524 0.020
N30 H41 C41 single 1.099 0.020
N30 HO41 O41 single 0.967 0.020
N30 C61 C51 single 1.524 0.020
N30 C51 O51 single 1.426 0.020
N30 H51 C51 single 1.099 0.020
N30 O61 C61 single 1.432 0.020
N30 H611 C61 single 1.092 0.020
N30 H612 C61 single 1.092 0.020
N30 HO61 O61 single 0.967 0.020
N30 C12 C22 single 1.524 0.020
N30 N12 C12 single 1.450 0.020
N30 C12 C62 single 1.524 0.020
N30 H12 C12 single 1.099 0.020
N30 H121 N12 single 1.010 0.020
N30 H122 N12 single 1.010 0.020
N30 C22 C32 single 1.524 0.020
N30 H221 C22 single 1.092 0.020
N30 H222 C22 single 1.092 0.020
N30 N32 C32 single 1.450 0.020
N30 C32 C42 single 1.524 0.020
N30 H32 C32 single 1.099 0.020
N30 H321 N32 single 1.010 0.020
N30 H322 N32 single 1.010 0.020
N30 C42 C52 single 1.524 0.020
N30 H42 C42 single 1.099 0.020
N30 C62 C52 single 1.524 0.020
N30 C52 O52 single 1.426 0.020
N30 H52 C52 single 1.099 0.020
N30 O52 C13 single 1.426 0.020
N30 O62 C62 single 1.432 0.020
N30 H62 C62 single 1.099 0.020
N30 HO62 O62 single 0.967 0.020
N30 C13 O43 single 1.426 0.020
N30 C13 C23 single 1.524 0.020
N30 H13 C13 single 1.099 0.020
N30 C23 C33 single 1.524 0.020
N30 O23 C23 single 1.432 0.020
N30 H23 C23 single 1.099 0.020
N30 HO23 O23 single 0.967 0.020
N30 C43 C33 single 1.524 0.020
N30 C33 O33 single 1.432 0.020
N30 H33 C33 single 1.099 0.020
N30 HO33 O33 single 0.967 0.020
N30 C53 C43 single 1.524 0.020
N30 O43 C43 single 1.426 0.020
N30 H43 C43 single 1.099 0.020
N30 N53 C53 single 1.450 0.020
N30 H531 C53 single 1.092 0.020
N30 H532 C53 single 1.092 0.020
N30 HN1 N53 single 1.010 0.020
N30 HN2 N53 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
N30 HO33 O33 C33 109.470 3.000
N30 O33 C33 H33 109.470 3.000
N30 O33 C33 C23 109.470 3.000
N30 O33 C33 C43 109.470 3.000
N30 H33 C33 C23 108.340 3.000
N30 H33 C33 C43 108.340 3.000
N30 C23 C33 C43 111.000 3.000
N30 C33 C23 H23 108.340 3.000
N30 C33 C23 O23 109.470 3.000
N30 C33 C23 C13 111.000 3.000
N30 H23 C23 O23 109.470 3.000
N30 H23 C23 C13 108.340 3.000
N30 O23 C23 C13 109.470 3.000
N30 C23 O23 HO23 109.470 3.000
N30 C33 C43 H43 108.340 3.000
N30 C33 C43 C53 111.000 3.000
N30 C33 C43 O43 109.470 3.000
N30 H43 C43 C53 108.340 3.000
N30 H43 C43 O43 109.470 3.000
N30 C53 C43 O43 109.470 3.000
N30 C43 C53 H531 109.470 3.000
N30 C43 C53 H532 109.470 3.000
N30 C43 C53 N53 109.470 3.000
N30 H531 C53 H532 107.900 3.000
N30 H531 C53 N53 109.470 3.000
N30 H532 C53 N53 109.470 3.000
N30 C53 N53 HN2 120.000 3.000
N30 C53 N53 HN1 120.000 3.000
N30 HN2 N53 HN1 120.000 3.000
N30 C43 O43 C13 111.800 3.000
N30 O43 C13 H13 109.470 3.000
N30 O43 C13 O52 109.470 3.000
N30 O43 C13 C23 109.470 3.000
N30 H13 C13 O52 109.470 3.000
N30 H13 C13 C23 108.340 3.000
N30 O52 C13 C23 109.470 3.000
N30 C13 O52 C52 111.800 3.000
N30 O52 C52 H52 109.470 3.000
N30 O52 C52 C62 109.470 3.000
N30 O52 C52 C42 109.470 3.000
N30 H52 C52 C62 108.340 3.000
N30 H52 C52 C42 108.340 3.000
N30 C62 C52 C42 111.000 3.000
N30 C52 C62 H62 108.340 3.000
N30 C52 C62 O62 109.470 3.000
N30 C52 C62 C12 111.000 3.000
N30 H62 C62 O62 109.470 3.000
N30 H62 C62 C12 108.340 3.000
N30 O62 C62 C12 109.470 3.000
N30 C62 O62 HO62 109.470 3.000
N30 C62 C12 H12 108.340 3.000
N30 C62 C12 N12 109.470 3.000
N30 C62 C12 C22 111.000 3.000
N30 H12 C12 N12 109.470 3.000
N30 H12 C12 C22 108.340 3.000
N30 N12 C12 C22 109.470 3.000
N30 C12 N12 H122 120.000 3.000
N30 C12 N12 H121 120.000 3.000
N30 H122 N12 H121 120.000 3.000
N30 C52 C42 H42 108.340 3.000
N30 C52 C42 C32 111.000 3.000
N30 C52 C42 O11 109.470 3.000
N30 H42 C42 C32 108.340 3.000
N30 H42 C42 O11 109.470 3.000
N30 C32 C42 O11 109.470 3.000
N30 C42 C32 H32 108.340 3.000
N30 C42 C32 N32 109.470 3.000
N30 C42 C32 C22 111.000 3.000
N30 H32 C32 N32 109.470 3.000
N30 H32 C32 C22 108.340 3.000
N30 N32 C32 C22 109.470 3.000
N30 C32 N32 H322 120.000 3.000
N30 C32 N32 H321 120.000 3.000
N30 H322 N32 H321 120.000 3.000
N30 C32 C22 H222 109.470 3.000
N30 C32 C22 H221 109.470 3.000
N30 C32 C22 C12 111.000 3.000
N30 H222 C22 H221 107.900 3.000
N30 H222 C22 C12 109.470 3.000
N30 H221 C22 C12 109.470 3.000
N30 C42 O11 C11 111.800 3.000
N30 O11 C11 H11 109.470 3.000
N30 O11 C11 O51 109.470 3.000
N30 O11 C11 C21 109.470 3.000
N30 H11 C11 O51 109.470 3.000
N30 H11 C11 C21 108.340 3.000
N30 O51 C11 C21 109.470 3.000
N30 C11 O51 C51 111.800 3.000
N30 O51 C51 H51 109.470 3.000
N30 O51 C51 C61 109.470 3.000
N30 O51 C51 C41 109.470 3.000
N30 H51 C51 C61 108.340 3.000
N30 H51 C51 C41 108.340 3.000
N30 C61 C51 C41 111.000 3.000
N30 C51 C61 H611 109.470 3.000
N30 C51 C61 H612 109.470 3.000
N30 C51 C61 O61 109.470 3.000
N30 H611 C61 H612 107.900 3.000
N30 H611 C61 O61 109.470 3.000
N30 H612 C61 O61 109.470 3.000
N30 C61 O61 HO61 109.470 3.000
N30 C51 C41 H41 108.340 3.000
N30 C51 C41 O41 109.470 3.000
N30 C51 C41 C31 111.000 3.000
N30 H41 C41 O41 109.470 3.000
N30 H41 C41 C31 108.340 3.000
N30 O41 C41 C31 109.470 3.000
N30 C41 O41 HO41 109.470 3.000
N30 C41 C31 H31 108.340 3.000
N30 C41 C31 O31 109.470 3.000
N30 C41 C31 C21 111.000 3.000
N30 H31 C31 O31 109.470 3.000
N30 H31 C31 C21 108.340 3.000
N30 O31 C31 C21 109.470 3.000
N30 C31 O31 HO31 109.470 3.000
N30 C31 C21 H21 108.340 3.000
N30 C31 C21 N21 109.470 3.000
N30 C31 C21 C11 111.000 3.000
N30 H21 C21 N21 109.470 3.000
N30 H21 C21 C11 108.340 3.000
N30 N21 C21 C11 109.470 3.000
N30 C21 N21 H212 120.000 3.000
N30 C21 N21 H211 120.000 3.000
N30 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
N30 var_1 HO33 O33 C33 C43 -127.720 20.000 1
N30 var_2 O33 C33 C23 O23 30.000 20.000 3
N30 var_3 C33 C23 O23 HO23 68.180 20.000 1
N30 var_4 O33 C33 C43 O43 -150.000 20.000 3
N30 var_5 C33 C43 C53 N53 179.598 20.000 3
N30 var_6 C43 C53 N53 HN1 -112.599 20.000 1
N30 var_7 C33 C43 O43 C13 0.000 20.000 1
N30 var_8 C43 O43 C13 O52 -120.000 20.000 1
N30 var_9 O43 C13 C23 C33 -30.000 20.000 3
N30 var_10 O43 C13 O52 C52 -59.411 20.000 1
N30 var_11 C13 O52 C52 C42 117.304 20.000 1
N30 var_12 O52 C52 C62 C12 -60.000 20.000 3
N30 var_13 C52 C62 O62 HO62 78.500 20.000 1
N30 var_14 C52 C62 C12 N12 60.000 20.000 3
N30 var_15 C62 C12 C22 C32 60.000 20.000 3
N30 var_16 C62 C12 N12 H121 13.079 20.000 1
N30 var_17 O52 C52 C42 O11 180.000 20.000 3
N30 var_18 C52 C42 C32 C22 60.000 20.000 3
N30 var_19 C42 C32 N32 H321 3.845 20.000 1
N30 var_20 C42 C32 C22 C12 -60.000 20.000 3
N30 var_21 C52 C42 O11 C11 88.466 20.000 1
N30 var_22 C42 O11 C11 O51 87.154 20.000 1
N30 var_23 O11 C11 C21 C31 -60.000 20.000 3
N30 var_24 O11 C11 O51 C51 60.000 20.000 1
N30 var_25 C11 O51 C51 C41 60.000 20.000 1
N30 var_26 O51 C51 C61 O61 57.839 20.000 3
N30 var_27 C51 C61 O61 HO61 4.212 20.000 1
N30 var_28 O51 C51 C41 C31 -60.000 20.000 3
N30 var_29 C51 C41 O41 HO41 -155.937 20.000 1
N30 var_30 C51 C41 C31 C21 60.000 20.000 3
N30 var_31 C41 C31 O31 HO31 -155.019 20.000 1
N30 var_32 C41 C31 C21 N21 180.000 20.000 3
N30 var_33 C31 C21 N21 H211 141.391 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
N30 chir_01 C11 O11 C21 O51 positiv
N30 chir_02 C21 C11 N21 C31 positiv
N30 chir_03 C31 C21 O31 C41 negativ
N30 chir_04 C41 C31 O41 C51 positiv
N30 chir_05 C51 C41 O51 C61 positiv
N30 chir_06 C12 N12 C22 C62 positiv
N30 chir_07 C32 C22 N32 C42 positiv
N30 chir_08 C42 O11 C32 C52 positiv
N30 chir_09 C52 C42 O52 C62 positiv
N30 chir_10 C62 C12 C52 O62 negativ
N30 chir_11 C13 O52 C23 O43 negativ
N30 chir_12 C23 C13 O23 C33 positiv
N30 chir_13 C33 C23 O33 C43 positiv
N30 chir_14 C43 C33 O43 C53 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
N30 plan-1 N21 0.020
N30 plan-1 C21 0.020
N30 plan-1 H211 0.020
N30 plan-1 H212 0.020
N30 plan-2 N12 0.020
N30 plan-2 C12 0.020
N30 plan-2 H121 0.020
N30 plan-2 H122 0.020
N30 plan-3 N32 0.020
N30 plan-3 C32 0.020
N30 plan-3 H321 0.020
N30 plan-3 H322 0.020
N30 plan-4 N53 0.020
N30 plan-4 C53 0.020
N30 plan-4 HN1 0.020
N30 plan-4 HN2 0.020
# ------------------------------------------------------
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