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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
AIA AIA '(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ET' non-polymer 41 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AIA
#
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
AIA O10 O O 0.000 0.000 0.000 0.000
AIA C4 C C 0.000 -1.002 -0.598 0.330
AIA N1 N N 0.000 -1.193 -1.869 -0.078
AIA C3 C CH1 0.000 -0.229 -2.684 -0.831
AIA H3 H H 0.000 0.703 -2.788 -0.258
AIA C8 C CH2 0.000 0.062 -2.028 -2.183
AIA H81 H H 0.000 0.419 -1.009 -2.023
AIA H82 H H 0.000 -0.853 -2.003 -2.779
AIA N12 N NH2 0.000 1.089 -2.804 -2.892
AIA H122 H H 0.000 1.544 -3.588 -2.438
AIA H121 H H 0.000 1.350 -2.561 -3.841
AIA C7 C CH2 0.000 -0.869 -4.071 -1.048
AIA H71 H H 0.000 -0.152 -4.887 -0.932
AIA H72 H H 0.000 -1.364 -4.158 -2.018
AIA C5 C CH2 0.000 -1.928 -4.146 0.083
AIA H52 H H 0.000 -1.509 -4.443 1.047
AIA H51 H H 0.000 -2.773 -4.794 -0.160
AIA C2 C CH1 0.000 -2.407 -2.675 0.158
AIA H2 H H 0.000 -2.822 -2.459 1.152
AIA C6 C CSP 0.000 -3.413 -2.411 -0.885
AIA C11 C CSP1 0.000 -4.214 -2.200 -1.717
AIA H11 H H 0.000 -4.854 -2.031 -2.382
AIA C9 C CH1 0.000 -2.035 0.079 1.194
AIA H9 H H 0.000 -2.418 -0.636 1.936
AIA N14 N NH2 0.000 -1.421 1.220 1.886
AIA H142 H H 0.000 -1.756 2.162 1.717
AIA H141 H H 0.000 -0.659 1.074 2.538
AIA C13 C CH1 0.000 -3.188 0.573 0.318
AIA H13 H H 0.000 -3.667 -0.277 -0.188
AIA C17 C CH2 0.000 -2.665 1.583 -0.724
AIA H171 H H 0.000 -2.504 1.118 -1.699
AIA H172 H H 0.000 -1.744 2.069 -0.397
AIA C19 C CH2 0.000 -3.797 2.635 -0.833
AIA H191 H H 0.000 -4.622 2.303 -1.466
AIA H192 H H 0.000 -3.437 3.605 -1.184
AIA C18 C CH2 0.000 -4.287 2.764 0.630
AIA H181 H H 0.000 -5.315 3.129 0.687
AIA H182 H H 0.000 -3.639 3.412 1.224
AIA C16 C CH2 0.000 -4.219 1.323 1.180
AIA H162 H H 0.000 -5.190 0.830 1.100
AIA H161 H H 0.000 -3.895 1.320 2.223
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
AIA O10 n/a C4 START
AIA C4 O10 C9 .
AIA N1 C4 C2 .
AIA C3 N1 C7 .
AIA H3 C3 . .
AIA C8 C3 N12 .
AIA H81 C8 . .
AIA H82 C8 . .
AIA N12 C8 H121 .
AIA H122 N12 . .
AIA H121 N12 . .
AIA C7 C3 C5 .
AIA H71 C7 . .
AIA H72 C7 . .
AIA C5 C7 H51 .
AIA H52 C5 . .
AIA H51 C5 . .
AIA C2 N1 C6 .
AIA H2 C2 . .
AIA C6 C2 C11 .
AIA C11 C6 H11 .
AIA H11 C11 . .
AIA C9 C4 C13 .
AIA H9 C9 . .
AIA N14 C9 H141 .
AIA H142 N14 . .
AIA H141 N14 . .
AIA C13 C9 C17 .
AIA H13 C13 . .
AIA C17 C13 C19 .
AIA H171 C17 . .
AIA H172 C17 . .
AIA C19 C17 C18 .
AIA H191 C19 . .
AIA H192 C19 . .
AIA C18 C19 C16 .
AIA H181 C18 . .
AIA H182 C18 . .
AIA C16 C18 H161 .
AIA H162 C16 . .
AIA H161 C16 . END
AIA C2 C5 . ADD
AIA C13 C16 . 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
AIA C2 C5 single 1.524 0.020
AIA C6 C2 single 1.470 0.020
AIA C2 N1 single 1.455 0.020
AIA H2 C2 single 1.099 0.020
AIA C7 C3 single 1.524 0.020
AIA C8 C3 single 1.524 0.020
AIA C3 N1 single 1.455 0.020
AIA H3 C3 single 1.099 0.020
AIA C9 C4 single 1.500 0.020
AIA N1 C4 single 1.330 0.020
AIA C4 O10 double 1.220 0.020
AIA C5 C7 single 1.524 0.020
AIA H51 C5 single 1.092 0.020
AIA H52 C5 single 1.092 0.020
AIA C11 C6 triple 1.278 0.020
AIA H71 C7 single 1.092 0.020
AIA H72 C7 single 1.092 0.020
AIA N12 C8 single 1.450 0.020
AIA H81 C8 single 1.092 0.020
AIA H82 C8 single 1.092 0.020
AIA C13 C9 single 1.524 0.020
AIA N14 C9 single 1.450 0.020
AIA H9 C9 single 1.099 0.020
AIA H11 C11 single 1.022 0.020
AIA H121 N12 single 1.010 0.020
AIA H122 N12 single 1.010 0.020
AIA C13 C16 single 1.524 0.020
AIA C17 C13 single 1.524 0.020
AIA H13 C13 single 1.099 0.020
AIA H141 N14 single 1.010 0.020
AIA H142 N14 single 1.010 0.020
AIA C16 C18 single 1.524 0.020
AIA H161 C16 single 1.092 0.020
AIA H162 C16 single 1.092 0.020
AIA C19 C17 single 1.524 0.020
AIA H171 C17 single 1.092 0.020
AIA H172 C17 single 1.092 0.020
AIA C18 C19 single 1.524 0.020
AIA H181 C18 single 1.092 0.020
AIA H182 C18 single 1.092 0.020
AIA H191 C19 single 1.092 0.020
AIA H192 C19 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
AIA O10 C4 N1 123.000 3.000
AIA O10 C4 C9 120.500 3.000
AIA N1 C4 C9 116.500 3.000
AIA C4 N1 C3 121.000 3.000
AIA C4 N1 C2 121.000 3.000
AIA C3 N1 C2 120.000 3.000
AIA N1 C3 H3 109.470 3.000
AIA N1 C3 C8 105.000 3.000
AIA N1 C3 C7 105.000 3.000
AIA H3 C3 C8 108.340 3.000
AIA H3 C3 C7 108.340 3.000
AIA C8 C3 C7 109.470 3.000
AIA C3 C8 H81 109.470 3.000
AIA C3 C8 H82 109.470 3.000
AIA C3 C8 N12 109.470 3.000
AIA H81 C8 H82 107.900 3.000
AIA H81 C8 N12 109.470 3.000
AIA H82 C8 N12 109.470 3.000
AIA C8 N12 H122 120.000 3.000
AIA C8 N12 H121 120.000 3.000
AIA H122 N12 H121 120.000 3.000
AIA C3 C7 H71 109.470 3.000
AIA C3 C7 H72 109.470 3.000
AIA C3 C7 C5 111.000 3.000
AIA H71 C7 H72 107.900 3.000
AIA H71 C7 C5 109.470 3.000
AIA H72 C7 C5 109.470 3.000
AIA C7 C5 H52 109.470 3.000
AIA C7 C5 H51 109.470 3.000
AIA C7 C5 C2 111.000 3.000
AIA H52 C5 H51 107.900 3.000
AIA H52 C5 C2 109.470 3.000
AIA H51 C5 C2 109.470 3.000
AIA N1 C2 H2 109.470 3.000
AIA N1 C2 C6 109.500 3.000
AIA N1 C2 C5 105.000 3.000
AIA H2 C2 C6 109.500 3.000
AIA H2 C2 C5 108.340 3.000
AIA C6 C2 C5 109.500 3.000
AIA C2 C6 C11 180.000 3.000
AIA C6 C11 H11 179.948 3.000
AIA C4 C9 H9 108.810 3.000
AIA C4 C9 N14 109.470 3.000
AIA C4 C9 C13 109.470 3.000
AIA H9 C9 N14 109.470 3.000
AIA H9 C9 C13 108.340 3.000
AIA N14 C9 C13 109.470 3.000
AIA C9 N14 H142 120.000 3.000
AIA C9 N14 H141 120.000 3.000
AIA H142 N14 H141 120.000 3.000
AIA C9 C13 H13 108.340 3.000
AIA C9 C13 C17 111.000 3.000
AIA C9 C13 C16 111.000 3.000
AIA H13 C13 C17 108.340 3.000
AIA H13 C13 C16 108.340 3.000
AIA C17 C13 C16 109.470 3.000
AIA C13 C17 H171 109.470 3.000
AIA C13 C17 H172 109.470 3.000
AIA C13 C17 C19 111.000 3.000
AIA H171 C17 H172 107.900 3.000
AIA H171 C17 C19 109.470 3.000
AIA H172 C17 C19 109.470 3.000
AIA C17 C19 H191 109.470 3.000
AIA C17 C19 H192 109.470 3.000
AIA C17 C19 C18 111.000 3.000
AIA H191 C19 H192 107.900 3.000
AIA H191 C19 C18 109.470 3.000
AIA H192 C19 C18 109.470 3.000
AIA C19 C18 H181 109.470 3.000
AIA C19 C18 H182 109.470 3.000
AIA C19 C18 C16 111.000 3.000
AIA H181 C18 H182 107.900 3.000
AIA H181 C18 C16 109.470 3.000
AIA H182 C18 C16 109.470 3.000
AIA C18 C16 H162 109.470 3.000
AIA C18 C16 H161 109.470 3.000
AIA C18 C16 C13 111.000 3.000
AIA H162 C16 H161 107.900 3.000
AIA H162 C16 C13 109.470 3.000
AIA H161 C16 C13 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
AIA CONST_1 O10 C4 N1 C2 180.000 0.000 0
AIA var_1 C4 N1 C3 C7 180.000 20.000 3
AIA var_2 N1 C3 C8 N12 176.424 20.000 3
AIA var_3 C3 C8 N12 H121 174.751 20.000 1
AIA var_4 N1 C3 C7 C5 -30.000 20.000 3
AIA var_5 C3 C7 C5 C2 30.000 20.000 3
AIA var_6 C4 N1 C2 C6 90.000 20.000 3
AIA var_7 N1 C2 C5 C7 -30.000 20.000 3
AIA var_8 N1 C2 C6 C11 72.692 20.000 1
AIA var_9 C2 C6 C11 H11 -170.459 20.000 1
AIA var_10 O10 C4 C9 C13 99.989 20.000 3
AIA var_11 C4 C9 N14 H141 -62.218 20.000 1
AIA var_12 C4 C9 C13 C17 -60.266 20.000 3
AIA var_13 C9 C13 C16 C18 120.000 20.000 3
AIA var_14 C9 C13 C17 C19 -150.000 20.000 3
AIA var_15 C13 C17 C19 C18 30.000 20.000 3
AIA var_16 C17 C19 C18 C16 -30.000 20.000 3
AIA var_17 C19 C18 C16 C13 30.000 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
AIA chir_01 C2 C5 C6 N1 positiv
AIA chir_02 C3 C7 C8 N1 negativ
AIA chir_03 C9 C4 C13 N14 positiv
AIA chir_04 C13 C9 C16 C17 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
AIA plan-1 C4 0.020
AIA plan-1 C9 0.020
AIA plan-1 N1 0.020
AIA plan-1 O10 0.020
AIA plan-2 N1 0.020
AIA plan-2 C2 0.020
AIA plan-2 C3 0.020
AIA plan-2 C4 0.020
AIA plan-3 N12 0.020
AIA plan-3 C8 0.020
AIA plan-3 H121 0.020
AIA plan-3 H122 0.020
AIA plan-4 N14 0.020
AIA plan-4 C9 0.020
AIA plan-4 H141 0.020
AIA plan-4 H142 0.020
# ------------------------------------------------------
|
