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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
AXD AXD '"2-[4-({2-[(2S,5R)-2-(AMINOMETHYL)-5' non-polymer 57 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AXD
#
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
AXD O29 O OC -0.500 0.000 0.000 0.000
AXD C27 C C 0.000 0.012 0.305 1.213
AXD O28 O OC -0.500 1.036 0.755 1.775
AXD C20 C CR6 0.000 -1.116 0.189 2.124
AXD C19 C CR16 0.000 -2.337 -0.294 1.664
AXD H19 H H 0.000 -2.457 -0.588 0.629
AXD C21 C CR16 0.000 -0.978 0.561 3.455
AXD H21 H H 0.000 -0.037 0.940 3.835
AXD C22 C CR16 0.000 -2.083 0.432 4.283
AXD H22 H H 0.000 -1.976 0.721 5.321
AXD N23 N NRD6 0.000 -3.284 -0.032 3.873
AXD C18 C CR6 0.000 -3.409 -0.396 2.560
AXD N5 N NT 0.000 -4.632 -0.884 2.085
AXD C4 C CH2 0.000 -5.855 -0.394 2.734
AXD H41 H H 0.000 -5.712 0.652 3.013
AXD H42 H H 0.000 -6.041 -0.987 3.631
AXD C3 C CH2 0.000 -7.052 -0.512 1.785
AXD H32 H H 0.000 -6.903 0.202 0.972
AXD H31 H H 0.000 -7.949 -0.240 2.347
AXD C6 C CH2 0.000 -4.692 -2.230 1.502
AXD H61 H H 0.000 -4.789 -2.960 2.307
AXD H62 H H 0.000 -3.768 -2.418 0.950
AXD C7 C CH2 0.000 -5.889 -2.352 0.553
AXD H71 H H 0.000 -5.954 -3.394 0.235
AXD H72 H H 0.000 -5.689 -1.720 -0.315
AXD C2 C CT 0.000 -7.218 -1.927 1.204
AXD C26 C CH3 0.000 -8.345 -1.941 0.161
AXD H263 H H 0.000 -9.077 -1.219 0.419
AXD H262 H H 0.000 -7.948 -1.713 -0.794
AXD H261 H H 0.000 -8.793 -2.901 0.135
AXD N1 N NH1 0.000 -7.565 -2.867 2.278
AXD HN1 H H 0.000 -6.993 -3.655 2.546
AXD C17 C CH2 0.000 -8.810 -2.531 2.899
AXD H171 H H 0.000 -9.622 -2.554 2.170
AXD H172 H H 0.000 -8.758 -1.540 3.354
AXD C15 C C 0.000 -9.063 -3.564 3.969
AXD O16 O O 0.000 -8.245 -4.470 4.149
AXD N9 N N 0.000 -10.231 -3.410 4.705
AXD C10 C CH1 0.000 -10.493 -4.185 5.926
AXD H10 H H 0.000 -9.684 -4.004 6.648
AXD C13 C CH2 0.000 -10.618 -5.685 5.681
AXD H131 H H 0.000 -9.676 -6.062 5.277
AXD H132 H H 0.000 -11.420 -5.866 4.962
AXD N14 N NH2 0.000 -10.914 -6.353 6.904
AXD H142 H H 0.000 -10.241 -6.988 7.297
AXD H141 H H 0.000 -11.793 -6.183 7.362
AXD C11 C CH2 0.000 -11.800 -3.607 6.483
AXD H111 H H 0.000 -11.804 -3.569 7.575
AXD H112 H H 0.000 -12.677 -4.158 6.136
AXD C12 C CH2 0.000 -11.832 -2.190 5.924
AXD H121 H H 0.000 -11.223 -1.498 6.507
AXD H122 H H 0.000 -12.848 -1.798 5.841
AXD C8 C CH1 0.000 -11.231 -2.350 4.528
AXD H8 H H 0.000 -10.743 -1.416 4.215
AXD C24 C CSP 0.000 -12.247 -2.748 3.541
AXD C25 C CSP1 0.000 -13.076 -3.073 2.735
AXD H25 H H 0.000 -13.739 -3.333 2.091
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
AXD O29 n/a C27 START
AXD C27 O29 C20 .
AXD O28 C27 . .
AXD C20 C27 C21 .
AXD C19 C20 H19 .
AXD H19 C19 . .
AXD C21 C20 C22 .
AXD H21 C21 . .
AXD C22 C21 N23 .
AXD H22 C22 . .
AXD N23 C22 C18 .
AXD C18 N23 N5 .
AXD N5 C18 C6 .
AXD C4 N5 C3 .
AXD H41 C4 . .
AXD H42 C4 . .
AXD C3 C4 H31 .
AXD H32 C3 . .
AXD H31 C3 . .
AXD C6 N5 C7 .
AXD H61 C6 . .
AXD H62 C6 . .
AXD C7 C6 C2 .
AXD H71 C7 . .
AXD H72 C7 . .
AXD C2 C7 N1 .
AXD C26 C2 H261 .
AXD H263 C26 . .
AXD H262 C26 . .
AXD H261 C26 . .
AXD N1 C2 C17 .
AXD HN1 N1 . .
AXD C17 N1 C15 .
AXD H171 C17 . .
AXD H172 C17 . .
AXD C15 C17 N9 .
AXD O16 C15 . .
AXD N9 C15 C10 .
AXD C10 N9 C11 .
AXD H10 C10 . .
AXD C13 C10 N14 .
AXD H131 C13 . .
AXD H132 C13 . .
AXD N14 C13 H141 .
AXD H142 N14 . .
AXD H141 N14 . .
AXD C11 C10 C12 .
AXD H111 C11 . .
AXD H112 C11 . .
AXD C12 C11 C8 .
AXD H121 C12 . .
AXD H122 C12 . .
AXD C8 C12 C24 .
AXD H8 C8 . .
AXD C24 C8 C25 .
AXD C25 C24 H25 .
AXD H25 C25 . END
AXD C2 C3 . ADD
AXD C8 N9 . ADD
AXD C18 C19 . 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
AXD N1 C2 single 1.450 0.020
AXD C17 N1 single 1.450 0.020
AXD HN1 N1 single 1.010 0.020
AXD C2 C7 single 1.524 0.020
AXD C2 C3 single 1.524 0.020
AXD C26 C2 single 1.524 0.020
AXD C3 C4 single 1.524 0.020
AXD H31 C3 single 1.092 0.020
AXD H32 C3 single 1.092 0.020
AXD C4 N5 single 1.469 0.020
AXD H41 C4 single 1.092 0.020
AXD H42 C4 single 1.092 0.020
AXD N5 C18 single 1.405 0.020
AXD C6 N5 single 1.469 0.020
AXD C7 C6 single 1.524 0.020
AXD H61 C6 single 1.092 0.020
AXD H62 C6 single 1.092 0.020
AXD H71 C7 single 1.092 0.020
AXD H72 C7 single 1.092 0.020
AXD C24 C8 single 1.470 0.020
AXD C8 N9 single 1.455 0.020
AXD C8 C12 single 1.524 0.020
AXD H8 C8 single 1.099 0.020
AXD C10 N9 single 1.455 0.020
AXD N9 C15 single 1.330 0.020
AXD C13 C10 single 1.524 0.020
AXD C11 C10 single 1.524 0.020
AXD H10 C10 single 1.099 0.020
AXD C12 C11 single 1.524 0.020
AXD H111 C11 single 1.092 0.020
AXD H112 C11 single 1.092 0.020
AXD H121 C12 single 1.092 0.020
AXD H122 C12 single 1.092 0.020
AXD N14 C13 single 1.450 0.020
AXD H131 C13 single 1.092 0.020
AXD H132 C13 single 1.092 0.020
AXD H141 N14 single 1.010 0.020
AXD H142 N14 single 1.010 0.020
AXD O16 C15 double 1.220 0.020
AXD C15 C17 single 1.510 0.020
AXD H171 C17 single 1.092 0.020
AXD H172 C17 single 1.092 0.020
AXD C18 N23 double 1.350 0.020
AXD C18 C19 single 1.390 0.020
AXD C19 C20 double 1.390 0.020
AXD H19 C19 single 1.083 0.020
AXD C21 C20 single 1.390 0.020
AXD C20 C27 single 1.500 0.020
AXD C22 C21 double 1.390 0.020
AXD H21 C21 single 1.083 0.020
AXD N23 C22 single 1.337 0.020
AXD H22 C22 single 1.083 0.020
AXD C25 C24 triple 1.278 0.020
AXD H25 C25 single 1.022 0.020
AXD H261 C26 single 1.059 0.020
AXD H262 C26 single 1.059 0.020
AXD H263 C26 single 1.059 0.020
AXD C27 O29 deloc 1.250 0.020
AXD O28 C27 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
AXD O29 C27 O28 123.000 3.000
AXD O29 C27 C20 120.000 3.000
AXD O28 C27 C20 120.000 3.000
AXD C27 C20 C19 120.000 3.000
AXD C27 C20 C21 120.000 3.000
AXD C19 C20 C21 120.000 3.000
AXD C20 C19 H19 120.000 3.000
AXD C20 C19 C18 120.000 3.000
AXD H19 C19 C18 120.000 3.000
AXD C20 C21 H21 120.000 3.000
AXD C20 C21 C22 120.000 3.000
AXD H21 C21 C22 120.000 3.000
AXD C21 C22 H22 120.000 3.000
AXD C21 C22 N23 120.000 3.000
AXD H22 C22 N23 120.000 3.000
AXD C22 N23 C18 120.000 3.000
AXD N23 C18 N5 120.000 3.000
AXD N23 C18 C19 120.000 3.000
AXD N5 C18 C19 120.000 3.000
AXD C18 N5 C4 109.500 3.000
AXD C18 N5 C6 109.500 3.000
AXD C4 N5 C6 109.470 3.000
AXD N5 C4 H41 109.470 3.000
AXD N5 C4 H42 109.470 3.000
AXD N5 C4 C3 109.470 3.000
AXD H41 C4 H42 107.900 3.000
AXD H41 C4 C3 109.470 3.000
AXD H42 C4 C3 109.470 3.000
AXD C4 C3 H32 109.470 3.000
AXD C4 C3 H31 109.470 3.000
AXD C4 C3 C2 111.000 3.000
AXD H32 C3 H31 107.900 3.000
AXD H32 C3 C2 109.470 3.000
AXD H31 C3 C2 109.470 3.000
AXD N5 C6 H61 109.470 3.000
AXD N5 C6 H62 109.470 3.000
AXD N5 C6 C7 109.470 3.000
AXD H61 C6 H62 107.900 3.000
AXD H61 C6 C7 109.470 3.000
AXD H62 C6 C7 109.470 3.000
AXD C6 C7 H71 109.470 3.000
AXD C6 C7 H72 109.470 3.000
AXD C6 C7 C2 111.000 3.000
AXD H71 C7 H72 107.900 3.000
AXD H71 C7 C2 109.470 3.000
AXD H72 C7 C2 109.470 3.000
AXD C7 C2 C26 111.000 3.000
AXD C7 C2 N1 110.000 3.000
AXD C7 C2 C3 111.000 3.000
AXD C26 C2 N1 110.000 3.000
AXD C26 C2 C3 111.000 3.000
AXD N1 C2 C3 110.000 3.000
AXD C2 C26 H263 109.470 3.000
AXD C2 C26 H262 109.470 3.000
AXD C2 C26 H261 109.470 3.000
AXD H263 C26 H262 109.470 3.000
AXD H263 C26 H261 109.470 3.000
AXD H262 C26 H261 109.470 3.000
AXD C2 N1 HN1 118.500 3.000
AXD C2 N1 C17 120.000 3.000
AXD HN1 N1 C17 118.500 3.000
AXD N1 C17 H171 109.470 3.000
AXD N1 C17 H172 109.470 3.000
AXD N1 C17 C15 111.600 3.000
AXD H171 C17 H172 107.900 3.000
AXD H171 C17 C15 109.470 3.000
AXD H172 C17 C15 109.470 3.000
AXD C17 C15 O16 120.500 3.000
AXD C17 C15 N9 116.500 3.000
AXD O16 C15 N9 123.000 3.000
AXD C15 N9 C10 121.000 3.000
AXD C15 N9 C8 121.000 3.000
AXD C10 N9 C8 120.000 3.000
AXD N9 C10 H10 109.470 3.000
AXD N9 C10 C13 105.000 3.000
AXD N9 C10 C11 105.000 3.000
AXD H10 C10 C13 108.340 3.000
AXD H10 C10 C11 108.340 3.000
AXD C13 C10 C11 109.470 3.000
AXD C10 C13 H131 109.470 3.000
AXD C10 C13 H132 109.470 3.000
AXD C10 C13 N14 109.470 3.000
AXD H131 C13 H132 107.900 3.000
AXD H131 C13 N14 109.470 3.000
AXD H132 C13 N14 109.470 3.000
AXD C13 N14 H142 120.000 3.000
AXD C13 N14 H141 120.000 3.000
AXD H142 N14 H141 120.000 3.000
AXD C10 C11 H111 109.470 3.000
AXD C10 C11 H112 109.470 3.000
AXD C10 C11 C12 111.000 3.000
AXD H111 C11 H112 107.900 3.000
AXD H111 C11 C12 109.470 3.000
AXD H112 C11 C12 109.470 3.000
AXD C11 C12 H121 109.470 3.000
AXD C11 C12 H122 109.470 3.000
AXD C11 C12 C8 111.000 3.000
AXD H121 C12 H122 107.900 3.000
AXD H121 C12 C8 109.470 3.000
AXD H122 C12 C8 109.470 3.000
AXD C12 C8 H8 108.340 3.000
AXD C12 C8 C24 109.500 3.000
AXD C12 C8 N9 105.000 3.000
AXD H8 C8 C24 109.500 3.000
AXD H8 C8 N9 109.470 3.000
AXD C24 C8 N9 109.500 3.000
AXD C8 C24 C25 180.000 3.000
AXD C24 C25 H25 179.934 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
AXD var_1 O29 C27 C20 C21 179.988 20.000 1
AXD CONST_1 C27 C20 C19 C18 180.000 0.000 0
AXD CONST_2 C27 C20 C21 C22 180.000 0.000 0
AXD CONST_3 C20 C21 C22 N23 0.000 0.000 0
AXD CONST_4 C21 C22 N23 C18 0.000 0.000 0
AXD CONST_5 C22 N23 C18 N5 180.000 0.000 0
AXD CONST_6 N23 C18 C19 C20 0.000 0.000 0
AXD var_2 N23 C18 N5 C6 -120.589 20.000 1
AXD var_3 C18 N5 C4 C3 150.000 20.000 1
AXD var_4 N5 C4 C3 C2 60.000 20.000 3
AXD var_5 C18 N5 C6 C7 -150.000 20.000 1
AXD var_6 N5 C6 C7 C2 -60.000 20.000 3
AXD var_7 C6 C7 C2 N1 -60.000 20.000 1
AXD var_8 C7 C2 C3 C4 -60.000 20.000 1
AXD var_9 C7 C2 C26 H261 89.319 20.000 1
AXD var_10 C7 C2 N1 C17 -178.834 20.000 1
AXD var_11 C2 N1 C17 C15 179.544 20.000 3
AXD var_12 N1 C17 C15 N9 179.521 20.000 3
AXD CONST_7 C17 C15 N9 C10 180.000 0.000 0
AXD var_13 C15 N9 C10 C11 180.000 20.000 3
AXD var_14 N9 C10 C13 N14 -178.081 20.000 3
AXD var_15 C10 C13 N14 H141 65.734 20.000 1
AXD var_16 N9 C10 C11 C12 -30.000 20.000 3
AXD var_17 C10 C11 C12 C8 30.000 20.000 3
AXD var_18 C11 C12 C8 C24 90.000 20.000 3
AXD var_19 C12 C8 N9 C15 -150.000 20.000 3
AXD var_20 C12 C8 C24 C25 154.902 20.000 1
AXD var_21 C8 C24 C25 H25 -66.427 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
AXD chir_01 C2 N1 C3 C7 negativ
AXD chir_02 N5 C4 C6 C18 positiv
AXD chir_03 C8 N9 C12 C24 positiv
AXD chir_04 C10 N9 C11 C13 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
AXD plan-1 N1 0.020
AXD plan-1 C2 0.020
AXD plan-1 C17 0.020
AXD plan-1 HN1 0.020
AXD plan-2 N9 0.020
AXD plan-2 C8 0.020
AXD plan-2 C10 0.020
AXD plan-2 C15 0.020
AXD plan-3 N14 0.020
AXD plan-3 C13 0.020
AXD plan-3 H141 0.020
AXD plan-3 H142 0.020
AXD plan-4 C15 0.020
AXD plan-4 N9 0.020
AXD plan-4 O16 0.020
AXD plan-4 C17 0.020
AXD plan-5 C18 0.020
AXD plan-5 N5 0.020
AXD plan-5 C19 0.020
AXD plan-5 N23 0.020
AXD plan-5 C20 0.020
AXD plan-5 C21 0.020
AXD plan-5 C22 0.020
AXD plan-5 H19 0.020
AXD plan-5 C27 0.020
AXD plan-5 H21 0.020
AXD plan-5 H22 0.020
AXD plan-6 C27 0.020
AXD plan-6 C20 0.020
AXD plan-6 O28 0.020
AXD plan-6 O29 0.020
# ------------------------------------------------------
|
