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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
ATI ATI 'N-(3-AMINO-2-HYDROXY-5-METHYLHEXANOY' non-polymer 69 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATI
#
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
ATI O33 O OC -0.500 0.000 0.000 0.000
ATI C27 C C 0.000 -1.193 0.037 -0.376
ATI O28 O OC -0.500 -1.918 1.006 -0.061
ATI C26 C CH1 0.000 -1.756 -1.085 -1.209
ATI H26 H H 0.000 -1.684 -2.029 -0.650
ATI C29 C CH2 0.000 -0.960 -1.202 -2.511
ATI H291 H H 0.000 0.101 -1.320 -2.280
ATI H292 H H 0.000 -1.103 -0.298 -3.107
ATI C30 C C 0.000 -1.443 -2.400 -3.288
ATI O32 O OC -0.500 -2.362 -3.114 -2.830
ATI O31 O OC -0.500 -0.923 -2.681 -4.390
ATI N25 N NH1 0.000 -3.160 -0.807 -1.518
ATI H25 H H 0.000 -3.406 -0.359 -2.389
ATI C20 C C 0.000 -4.124 -1.149 -0.640
ATI O21 O O 0.000 -3.823 -1.605 0.444
ATI C19 C CH1 0.000 -5.575 -0.965 -1.003
ATI H19 H H 0.000 -5.711 0.016 -1.480
ATI C22 C CH1 0.000 -6.001 -2.068 -1.974
ATI H22 H H 0.000 -5.323 -2.079 -2.838
ATI C24 C CH3 0.000 -7.431 -1.803 -2.450
ATI H243 H H 0.000 -7.698 -2.519 -3.184
ATI H242 H H 0.000 -8.097 -1.874 -1.630
ATI H241 H H 0.000 -7.490 -0.831 -2.869
ATI C23 C CH3 0.000 -5.944 -3.422 -1.263
ATI H233 H H 0.000 -6.164 -4.194 -1.954
ATI H232 H H 0.000 -4.973 -3.572 -0.865
ATI H231 H H 0.000 -6.654 -3.439 -0.477
ATI N18 N NH1 0.000 -6.394 -1.037 0.209
ATI H18 H H 0.000 -6.226 -1.763 0.890
ATI C13 C C 0.000 -7.374 -0.133 0.415
ATI O14 O O 0.000 -7.625 0.692 -0.438
ATI C12 C CH1 0.000 -8.155 -0.149 1.703
ATI H12 H H 0.000 -7.462 -0.226 2.551
ATI C15 C CH1 0.000 -9.103 -1.350 1.709
ATI H15 H H 0.000 -8.530 -2.270 1.529
ATI C17 C CH3 0.000 -10.151 -1.178 0.608
ATI H173 H H 0.000 -10.864 -1.960 0.672
ATI H172 H H 0.000 -10.640 -0.246 0.726
ATI H171 H H 0.000 -9.679 -1.210 -0.340
ATI C16 C CH3 0.000 -9.801 -1.441 3.068
ATI H163 H H 0.000 -10.457 -2.273 3.074
ATI H162 H H 0.000 -9.075 -1.560 3.831
ATI H161 H H 0.000 -10.354 -0.555 3.243
ATI N11 N NH1 0.000 -8.933 1.087 1.817
ATI H11 H H 0.000 -9.197 1.596 0.986
ATI C9 C C 0.000 -9.297 1.545 3.032
ATI O10 O O 0.000 -8.980 0.933 4.030
ATI C3 C CH1 0.000 -10.096 2.816 3.150
ATI H3 H H 0.000 -11.008 2.734 2.541
ATI O4 O OH1 0.000 -10.454 3.028 4.517
ATI HO4 H H 0.000 -9.652 3.101 5.052
ATI C2 C CH1 0.000 -9.256 3.995 2.654
ATI H2 H H 0.000 -9.055 3.877 1.580
ATI N1 N NH2 0.000 -7.985 4.033 3.389
ATI HN12 H H 0.000 -7.104 3.954 2.893
ATI HN11 H H 0.000 -7.979 4.138 4.397
ATI C5 C CH2 0.000 -10.020 5.300 2.889
ATI H51 H H 0.000 -10.117 5.476 3.962
ATI H52 H H 0.000 -11.014 5.225 2.443
ATI C6 C CH1 0.000 -9.256 6.460 2.246
ATI H6 H H 0.000 -8.218 6.461 2.607
ATI C8 C CH3 0.000 -9.928 7.783 2.622
ATI H83 H H 0.000 -9.356 8.591 2.246
ATI H82 H H 0.000 -10.902 7.817 2.204
ATI H81 H H 0.000 -9.995 7.859 3.676
ATI C7 C CH3 0.000 -9.268 6.296 0.725
ATI H73 H H 0.000 -8.804 5.381 0.464
ATI H72 H H 0.000 -10.269 6.295 0.377
ATI H71 H H 0.000 -8.740 7.099 0.278
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
ATI O33 n/a C27 START
ATI C27 O33 C26 .
ATI O28 C27 . .
ATI C26 C27 N25 .
ATI H26 C26 . .
ATI C29 C26 C30 .
ATI H291 C29 . .
ATI H292 C29 . .
ATI C30 C29 O31 .
ATI O32 C30 . .
ATI O31 C30 . .
ATI N25 C26 C20 .
ATI H25 N25 . .
ATI C20 N25 C19 .
ATI O21 C20 . .
ATI C19 C20 N18 .
ATI H19 C19 . .
ATI C22 C19 C23 .
ATI H22 C22 . .
ATI C24 C22 H241 .
ATI H243 C24 . .
ATI H242 C24 . .
ATI H241 C24 . .
ATI C23 C22 H231 .
ATI H233 C23 . .
ATI H232 C23 . .
ATI H231 C23 . .
ATI N18 C19 C13 .
ATI H18 N18 . .
ATI C13 N18 C12 .
ATI O14 C13 . .
ATI C12 C13 N11 .
ATI H12 C12 . .
ATI C15 C12 C16 .
ATI H15 C15 . .
ATI C17 C15 H171 .
ATI H173 C17 . .
ATI H172 C17 . .
ATI H171 C17 . .
ATI C16 C15 H161 .
ATI H163 C16 . .
ATI H162 C16 . .
ATI H161 C16 . .
ATI N11 C12 C9 .
ATI H11 N11 . .
ATI C9 N11 C3 .
ATI O10 C9 . .
ATI C3 C9 C2 .
ATI H3 C3 . .
ATI O4 C3 HO4 .
ATI HO4 O4 . .
ATI C2 C3 C5 .
ATI H2 C2 . .
ATI N1 C2 HN11 .
ATI HN12 N1 . .
ATI HN11 N1 . .
ATI C5 C2 C6 .
ATI H51 C5 . .
ATI H52 C5 . .
ATI C6 C5 C7 .
ATI H6 C6 . .
ATI C8 C6 H81 .
ATI H83 C8 . .
ATI H82 C8 . .
ATI H81 C8 . .
ATI C7 C6 H71 .
ATI H73 C7 . .
ATI H72 C7 . .
ATI H71 C7 . END
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
ATI N1 C2 single 1.450 0.020
ATI HN11 N1 single 1.010 0.020
ATI HN12 N1 single 1.010 0.020
ATI C2 C3 single 1.524 0.020
ATI C5 C2 single 1.524 0.020
ATI H2 C2 single 1.099 0.020
ATI O4 C3 single 1.432 0.020
ATI C3 C9 single 1.500 0.020
ATI H3 C3 single 1.099 0.020
ATI HO4 O4 single 0.967 0.020
ATI C6 C5 single 1.524 0.020
ATI H51 C5 single 1.092 0.020
ATI H52 C5 single 1.092 0.020
ATI C7 C6 single 1.524 0.020
ATI C8 C6 single 1.524 0.020
ATI H6 C6 single 1.099 0.020
ATI H71 C7 single 1.059 0.020
ATI H72 C7 single 1.059 0.020
ATI H73 C7 single 1.059 0.020
ATI H81 C8 single 1.059 0.020
ATI H82 C8 single 1.059 0.020
ATI H83 C8 single 1.059 0.020
ATI O10 C9 double 1.220 0.020
ATI C9 N11 single 1.330 0.020
ATI N11 C12 single 1.450 0.020
ATI H11 N11 single 1.010 0.020
ATI C12 C13 single 1.500 0.020
ATI C15 C12 single 1.524 0.020
ATI H12 C12 single 1.099 0.020
ATI O14 C13 double 1.220 0.020
ATI C13 N18 single 1.330 0.020
ATI C16 C15 single 1.524 0.020
ATI C17 C15 single 1.524 0.020
ATI H15 C15 single 1.099 0.020
ATI H161 C16 single 1.059 0.020
ATI H162 C16 single 1.059 0.020
ATI H163 C16 single 1.059 0.020
ATI H171 C17 single 1.059 0.020
ATI H172 C17 single 1.059 0.020
ATI H173 C17 single 1.059 0.020
ATI N18 C19 single 1.450 0.020
ATI H18 N18 single 1.010 0.020
ATI C19 C20 single 1.500 0.020
ATI C22 C19 single 1.524 0.020
ATI H19 C19 single 1.099 0.020
ATI O21 C20 double 1.220 0.020
ATI C20 N25 single 1.330 0.020
ATI C23 C22 single 1.524 0.020
ATI C24 C22 single 1.524 0.020
ATI H22 C22 single 1.099 0.020
ATI H231 C23 single 1.059 0.020
ATI H232 C23 single 1.059 0.020
ATI H233 C23 single 1.059 0.020
ATI H241 C24 single 1.059 0.020
ATI H242 C24 single 1.059 0.020
ATI H243 C24 single 1.059 0.020
ATI N25 C26 single 1.450 0.020
ATI H25 N25 single 1.010 0.020
ATI C26 C27 single 1.500 0.020
ATI C29 C26 single 1.524 0.020
ATI H26 C26 single 1.099 0.020
ATI O28 C27 deloc 1.250 0.020
ATI C27 O33 deloc 1.250 0.020
ATI C30 C29 single 1.510 0.020
ATI H291 C29 single 1.092 0.020
ATI H292 C29 single 1.092 0.020
ATI O31 C30 deloc 1.250 0.020
ATI O32 C30 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
ATI O33 C27 O28 123.000 3.000
ATI O33 C27 C26 118.500 3.000
ATI O28 C27 C26 118.500 3.000
ATI C27 C26 H26 108.810 3.000
ATI C27 C26 C29 109.470 3.000
ATI C27 C26 N25 111.600 3.000
ATI H26 C26 C29 108.340 3.000
ATI H26 C26 N25 108.550 3.000
ATI C29 C26 N25 110.000 3.000
ATI C26 C29 H291 109.470 3.000
ATI C26 C29 H292 109.470 3.000
ATI C26 C29 C30 109.470 3.000
ATI H291 C29 H292 107.900 3.000
ATI H291 C29 C30 109.470 3.000
ATI H292 C29 C30 109.470 3.000
ATI C29 C30 O32 118.500 3.000
ATI C29 C30 O31 118.500 3.000
ATI O32 C30 O31 123.000 3.000
ATI C26 N25 H25 118.500 3.000
ATI C26 N25 C20 121.500 3.000
ATI H25 N25 C20 120.000 3.000
ATI N25 C20 O21 123.000 3.000
ATI N25 C20 C19 116.500 3.000
ATI O21 C20 C19 120.500 3.000
ATI C20 C19 H19 108.810 3.000
ATI C20 C19 C22 109.470 3.000
ATI C20 C19 N18 111.600 3.000
ATI H19 C19 C22 108.340 3.000
ATI H19 C19 N18 108.550 3.000
ATI C22 C19 N18 110.000 3.000
ATI C19 C22 H22 108.340 3.000
ATI C19 C22 C24 111.000 3.000
ATI C19 C22 C23 111.000 3.000
ATI H22 C22 C24 108.340 3.000
ATI H22 C22 C23 108.340 3.000
ATI C24 C22 C23 111.000 3.000
ATI C22 C24 H243 109.470 3.000
ATI C22 C24 H242 109.470 3.000
ATI C22 C24 H241 109.470 3.000
ATI H243 C24 H242 109.470 3.000
ATI H243 C24 H241 109.470 3.000
ATI H242 C24 H241 109.470 3.000
ATI C22 C23 H233 109.470 3.000
ATI C22 C23 H232 109.470 3.000
ATI C22 C23 H231 109.470 3.000
ATI H233 C23 H232 109.470 3.000
ATI H233 C23 H231 109.470 3.000
ATI H232 C23 H231 109.470 3.000
ATI C19 N18 H18 118.500 3.000
ATI C19 N18 C13 121.500 3.000
ATI H18 N18 C13 120.000 3.000
ATI N18 C13 O14 123.000 3.000
ATI N18 C13 C12 116.500 3.000
ATI O14 C13 C12 120.500 3.000
ATI C13 C12 H12 108.810 3.000
ATI C13 C12 C15 109.470 3.000
ATI C13 C12 N11 111.600 3.000
ATI H12 C12 C15 108.340 3.000
ATI H12 C12 N11 108.550 3.000
ATI C15 C12 N11 110.000 3.000
ATI C12 C15 H15 108.340 3.000
ATI C12 C15 C17 111.000 3.000
ATI C12 C15 C16 111.000 3.000
ATI H15 C15 C17 108.340 3.000
ATI H15 C15 C16 108.340 3.000
ATI C17 C15 C16 111.000 3.000
ATI C15 C17 H173 109.470 3.000
ATI C15 C17 H172 109.470 3.000
ATI C15 C17 H171 109.470 3.000
ATI H173 C17 H172 109.470 3.000
ATI H173 C17 H171 109.470 3.000
ATI H172 C17 H171 109.470 3.000
ATI C15 C16 H163 109.470 3.000
ATI C15 C16 H162 109.470 3.000
ATI C15 C16 H161 109.470 3.000
ATI H163 C16 H162 109.470 3.000
ATI H163 C16 H161 109.470 3.000
ATI H162 C16 H161 109.470 3.000
ATI C12 N11 H11 118.500 3.000
ATI C12 N11 C9 121.500 3.000
ATI H11 N11 C9 120.000 3.000
ATI N11 C9 O10 123.000 3.000
ATI N11 C9 C3 116.500 3.000
ATI O10 C9 C3 120.500 3.000
ATI C9 C3 H3 108.810 3.000
ATI C9 C3 O4 109.470 3.000
ATI C9 C3 C2 109.470 3.000
ATI H3 C3 O4 109.470 3.000
ATI H3 C3 C2 108.340 3.000
ATI O4 C3 C2 109.470 3.000
ATI C3 O4 HO4 109.470 3.000
ATI C3 C2 H2 108.340 3.000
ATI C3 C2 N1 109.470 3.000
ATI C3 C2 C5 111.000 3.000
ATI H2 C2 N1 109.470 3.000
ATI H2 C2 C5 108.340 3.000
ATI N1 C2 C5 109.470 3.000
ATI C2 N1 HN12 120.000 3.000
ATI C2 N1 HN11 120.000 3.000
ATI HN12 N1 HN11 120.000 3.000
ATI C2 C5 H51 109.470 3.000
ATI C2 C5 H52 109.470 3.000
ATI C2 C5 C6 111.000 3.000
ATI H51 C5 H52 107.900 3.000
ATI H51 C5 C6 109.470 3.000
ATI H52 C5 C6 109.470 3.000
ATI C5 C6 H6 108.340 3.000
ATI C5 C6 C8 111.000 3.000
ATI C5 C6 C7 111.000 3.000
ATI H6 C6 C8 108.340 3.000
ATI H6 C6 C7 108.340 3.000
ATI C8 C6 C7 111.000 3.000
ATI C6 C8 H83 109.470 3.000
ATI C6 C8 H82 109.470 3.000
ATI C6 C8 H81 109.470 3.000
ATI H83 C8 H82 109.470 3.000
ATI H83 C8 H81 109.470 3.000
ATI H82 C8 H81 109.470 3.000
ATI C6 C7 H73 109.470 3.000
ATI C6 C7 H72 109.470 3.000
ATI C6 C7 H71 109.470 3.000
ATI H73 C7 H72 109.470 3.000
ATI H73 C7 H71 109.470 3.000
ATI H72 C7 H71 109.470 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
ATI var_1 O33 C27 C26 N25 -179.946 20.000 3
ATI var_2 C27 C26 C29 C30 174.992 20.000 3
ATI var_3 C26 C29 C30 O31 -179.967 20.000 3
ATI var_4 C27 C26 N25 C20 -85.017 20.000 3
ATI CONST_1 C26 N25 C20 C19 180.000 0.000 0
ATI var_5 N25 C20 C19 N18 -164.003 20.000 3
ATI var_6 C20 C19 C22 C23 65.595 20.000 3
ATI var_7 C19 C22 C24 H241 55.258 20.000 3
ATI var_8 C19 C22 C23 H231 64.465 20.000 3
ATI var_9 C20 C19 N18 C13 135.041 20.000 3
ATI CONST_2 C19 N18 C13 C12 180.000 0.000 0
ATI var_10 N18 C13 C12 N11 167.281 20.000 3
ATI var_11 C13 C12 C15 C16 174.739 20.000 3
ATI var_12 C12 C15 C17 H171 65.506 20.000 3
ATI var_13 C12 C15 C16 H161 60.037 20.000 3
ATI var_14 C13 C12 N11 C9 -154.984 20.000 3
ATI CONST_3 C12 N11 C9 C3 180.000 0.000 0
ATI var_15 N11 C9 C3 C2 -65.002 20.000 3
ATI var_16 C9 C3 O4 HO4 59.971 20.000 1
ATI var_17 C9 C3 C2 C5 -175.009 20.000 3
ATI var_18 C3 C2 N1 HN11 -59.978 20.000 1
ATI var_19 C3 C2 C5 C6 -173.358 20.000 3
ATI var_20 C2 C5 C6 C7 66.762 20.000 3
ATI var_21 C5 C6 C8 H81 55.295 20.000 3
ATI var_22 C5 C6 C7 H71 179.979 20.000 3
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
ATI chir_01 C2 N1 C3 C5 negativ
ATI chir_02 C3 C2 O4 C9 positiv
ATI chir_03 C6 C5 C7 C8 negativ
ATI chir_04 C12 N11 C13 C15 positiv
ATI chir_05 C15 C12 C16 C17 negativ
ATI chir_06 C19 N18 C20 C22 negativ
ATI chir_07 C22 C19 C23 C24 negativ
ATI chir_08 C26 N25 C27 C29 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
ATI plan-1 N1 0.020
ATI plan-1 C2 0.020
ATI plan-1 HN11 0.020
ATI plan-1 HN12 0.020
ATI plan-2 C9 0.020
ATI plan-2 C3 0.020
ATI plan-2 O10 0.020
ATI plan-2 N11 0.020
ATI plan-2 H11 0.020
ATI plan-3 N11 0.020
ATI plan-3 C9 0.020
ATI plan-3 C12 0.020
ATI plan-3 H11 0.020
ATI plan-4 C13 0.020
ATI plan-4 C12 0.020
ATI plan-4 O14 0.020
ATI plan-4 N18 0.020
ATI plan-4 H18 0.020
ATI plan-5 N18 0.020
ATI plan-5 C13 0.020
ATI plan-5 C19 0.020
ATI plan-5 H18 0.020
ATI plan-6 C20 0.020
ATI plan-6 C19 0.020
ATI plan-6 O21 0.020
ATI plan-6 N25 0.020
ATI plan-6 H25 0.020
ATI plan-7 N25 0.020
ATI plan-7 C20 0.020
ATI plan-7 C26 0.020
ATI plan-7 H25 0.020
ATI plan-8 C27 0.020
ATI plan-8 C26 0.020
ATI plan-8 O28 0.020
ATI plan-8 O33 0.020
ATI plan-9 C30 0.020
ATI plan-9 C29 0.020
ATI plan-9 O31 0.020
ATI plan-9 O32 0.020
# ------------------------------------------------------
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