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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
AJM AJM 'AJMALINE ' non-polymer 44 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AJM
#
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
AJM O2 O OH1 0.000 0.000 0.000 0.000
AJM HO2 H H 0.000 0.862 -0.081 -0.431
AJM C17 C CH1 0.000 -1.001 0.257 -0.986
AJM H17 H H 0.000 -0.758 1.189 -1.516
AJM C16 C CH2 0.000 -1.031 -0.902 -1.986
AJM H162 H H 0.000 -0.527 -1.776 -1.568
AJM H161 H H 0.000 -0.541 -0.612 -2.918
AJM N2 N NT 0.000 -2.296 0.398 -0.332
AJM C3 C CH1 0.000 -2.648 -0.936 0.186
AJM H3 H H 0.000 -1.831 -1.401 0.755
AJM C4 C CH2 0.000 -3.930 -0.727 1.036
AJM H42 H H 0.000 -3.911 0.178 1.646
AJM H41 H H 0.000 -4.186 -1.583 1.664
AJM C14 C CH1 0.000 -3.134 -1.813 -0.993
AJM H14 H H 0.000 -2.830 -2.859 -0.848
AJM C15 C CH1 0.000 -4.661 -1.699 -1.040
AJM H15 H H 0.000 -5.006 -1.450 -2.054
AJM O1 O OH1 0.000 -5.243 -2.924 -0.589
AJM HO1 H H 0.000 -5.036 -3.629 -1.218
AJM C2 C CH1 0.000 -3.299 0.880 -1.265
AJM H2 H H 0.000 -3.094 1.941 -1.467
AJM C12 C CH2 0.000 -3.171 0.107 -2.596
AJM H121 H H 0.000 -2.546 0.656 -3.303
AJM H122 H H 0.000 -4.154 -0.065 -3.038
AJM C13 C CH1 0.000 -2.511 -1.245 -2.267
AJM H13 H H 0.000 -2.605 -1.949 -3.105
AJM C1 C CH1 0.000 -4.720 0.760 -0.818
AJM H1 H H 0.000 -5.348 0.754 -1.720
AJM C5 C CT 0.000 -4.970 -0.575 -0.071
AJM N1 N NT 0.000 -5.313 1.710 0.120
AJM C18 C CH3 0.000 -5.773 2.857 -0.675
AJM H183 H H 0.000 -6.213 3.576 -0.035
AJM H182 H H 0.000 -4.948 3.290 -1.179
AJM H181 H H 0.000 -6.488 2.530 -1.385
AJM C11 C CR6 0.000 -6.469 1.052 0.586
AJM C6 C CR6 0.000 -6.319 -0.354 0.483
AJM C10 C CR16 0.000 -7.612 1.599 1.159
AJM H10 H H 0.000 -7.703 2.666 1.325
AJM C9 C CR16 0.000 -8.632 0.726 1.508
AJM H9 H H 0.000 -9.552 1.125 1.917
AJM C8 C CR16 0.000 -8.504 -0.639 1.347
AJM H8 H H 0.000 -9.326 -1.284 1.631
AJM C7 C CR16 0.000 -7.346 -1.206 0.831
AJM H7 H H 0.000 -7.253 -2.278 0.706
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
AJM O2 n/a C17 START
AJM HO2 O2 . .
AJM C17 O2 N2 .
AJM H17 C17 . .
AJM C16 C17 H161 .
AJM H162 C16 . .
AJM H161 C16 . .
AJM N2 C17 C2 .
AJM C3 N2 C14 .
AJM H3 C3 . .
AJM C4 C3 H41 .
AJM H42 C4 . .
AJM H41 C4 . .
AJM C14 C3 C15 .
AJM H14 C14 . .
AJM C15 C14 O1 .
AJM H15 C15 . .
AJM O1 C15 HO1 .
AJM HO1 O1 . .
AJM C2 N2 C1 .
AJM H2 C2 . .
AJM C12 C2 C13 .
AJM H121 C12 . .
AJM H122 C12 . .
AJM C13 C12 H13 .
AJM H13 C13 . .
AJM C1 C2 N1 .
AJM H1 C1 . .
AJM C5 C1 . .
AJM N1 C1 C11 .
AJM C18 N1 H181 .
AJM H183 C18 . .
AJM H182 C18 . .
AJM H181 C18 . .
AJM C11 N1 C10 .
AJM C6 C11 . .
AJM C10 C11 C9 .
AJM H10 C10 . .
AJM C9 C10 C8 .
AJM H9 C9 . .
AJM C8 C9 C7 .
AJM H8 C8 . .
AJM C7 C8 H7 .
AJM H7 C7 . END
AJM C15 C5 . ADD
AJM C5 C4 . ADD
AJM C5 C6 . ADD
AJM C6 C7 . ADD
AJM C14 C13 . ADD
AJM 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
AJM O1 C15 single 1.432 0.020
AJM HO1 O1 single 0.967 0.020
AJM C15 C5 single 1.524 0.020
AJM C15 C14 single 1.524 0.020
AJM H15 C15 single 1.099 0.020
AJM C5 C4 single 1.524 0.020
AJM C5 C6 single 1.500 0.020
AJM C5 C1 single 1.524 0.020
AJM C4 C3 single 1.524 0.020
AJM H41 C4 single 1.092 0.020
AJM H42 C4 single 1.092 0.020
AJM C6 C7 double 1.390 0.020
AJM C6 C11 single 1.487 0.020
AJM C7 C8 single 1.390 0.020
AJM H7 C7 single 1.083 0.020
AJM C8 C9 double 1.390 0.020
AJM H8 C8 single 1.083 0.020
AJM C9 C10 single 1.390 0.020
AJM H9 C9 single 1.083 0.020
AJM C10 C11 double 1.390 0.020
AJM C11 N1 single 1.405 0.020
AJM H10 C10 single 1.083 0.020
AJM C14 C13 single 1.524 0.020
AJM C14 C3 single 1.524 0.020
AJM H14 C14 single 1.099 0.020
AJM C13 C16 single 1.524 0.020
AJM C13 C12 single 1.524 0.020
AJM H13 C13 single 1.099 0.020
AJM C16 C17 single 1.524 0.020
AJM H161 C16 single 1.092 0.020
AJM H162 C16 single 1.092 0.020
AJM C3 N2 single 1.469 0.020
AJM H3 C3 single 1.099 0.020
AJM N2 C17 single 1.469 0.020
AJM C2 N2 single 1.469 0.020
AJM C17 O2 single 1.432 0.020
AJM H17 C17 single 1.099 0.020
AJM HO2 O2 single 0.967 0.020
AJM C12 C2 single 1.524 0.020
AJM C1 C2 single 1.524 0.020
AJM H2 C2 single 1.099 0.020
AJM H121 C12 single 1.092 0.020
AJM H122 C12 single 1.092 0.020
AJM N1 C1 single 1.469 0.020
AJM H1 C1 single 1.099 0.020
AJM C18 N1 single 1.469 0.020
AJM H181 C18 single 1.059 0.020
AJM H182 C18 single 1.059 0.020
AJM H183 C18 single 1.059 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
AJM HO2 O2 C17 109.470 3.000
AJM O2 C17 H17 109.470 3.000
AJM O2 C17 C16 109.470 3.000
AJM O2 C17 N2 109.500 3.000
AJM H17 C17 C16 108.340 3.000
AJM H17 C17 N2 109.500 3.000
AJM C16 C17 N2 109.500 3.000
AJM C17 C16 H162 109.470 3.000
AJM C17 C16 H161 109.470 3.000
AJM C17 C16 C13 111.000 3.000
AJM H162 C16 H161 107.900 3.000
AJM H162 C16 C13 109.470 3.000
AJM H161 C16 C13 109.470 3.000
AJM C17 N2 C3 109.500 3.000
AJM C17 N2 C2 109.500 3.000
AJM C3 N2 C2 109.500 3.000
AJM N2 C3 H3 109.500 3.000
AJM N2 C3 C4 109.500 3.000
AJM N2 C3 C14 109.500 3.000
AJM H3 C3 C4 108.340 3.000
AJM H3 C3 C14 108.340 3.000
AJM C4 C3 C14 111.000 3.000
AJM C3 C4 H42 109.470 3.000
AJM C3 C4 H41 109.470 3.000
AJM C3 C4 C5 111.000 3.000
AJM H42 C4 H41 107.900 3.000
AJM H42 C4 C5 109.470 3.000
AJM H41 C4 C5 109.470 3.000
AJM C3 C14 H14 108.340 3.000
AJM C3 C14 C15 111.000 3.000
AJM C3 C14 C13 111.000 3.000
AJM H14 C14 C15 108.340 3.000
AJM H14 C14 C13 108.340 3.000
AJM C15 C14 C13 111.000 3.000
AJM C14 C15 H15 108.340 3.000
AJM C14 C15 O1 109.470 3.000
AJM C14 C15 C5 111.000 3.000
AJM H15 C15 O1 109.470 3.000
AJM H15 C15 C5 108.340 3.000
AJM O1 C15 C5 109.470 3.000
AJM C15 O1 HO1 109.470 3.000
AJM N2 C2 H2 109.500 3.000
AJM N2 C2 C12 109.500 3.000
AJM N2 C2 C1 109.500 3.000
AJM H2 C2 C12 108.340 3.000
AJM H2 C2 C1 108.340 3.000
AJM C12 C2 C1 111.000 3.000
AJM C2 C12 H121 109.470 3.000
AJM C2 C12 H122 109.470 3.000
AJM C2 C12 C13 111.000 3.000
AJM H121 C12 H122 107.900 3.000
AJM H121 C12 C13 109.470 3.000
AJM H122 C12 C13 109.470 3.000
AJM C12 C13 H13 108.340 3.000
AJM C12 C13 C14 111.000 3.000
AJM C12 C13 C16 109.470 3.000
AJM C14 C13 C16 111.000 3.000
AJM H13 C13 C14 108.340 3.000
AJM H13 C13 C16 108.340 3.000
AJM C2 C1 H1 108.340 3.000
AJM C2 C1 C5 111.000 3.000
AJM C2 C1 N1 109.500 3.000
AJM H1 C1 C5 108.340 3.000
AJM H1 C1 N1 109.500 3.000
AJM C5 C1 N1 109.500 3.000
AJM C1 C5 C15 111.000 3.000
AJM C1 C5 C4 111.000 3.000
AJM C1 C5 C6 109.500 3.000
AJM C15 C5 C4 111.000 3.000
AJM C15 C5 C6 109.500 3.000
AJM C4 C5 C6 109.500 3.000
AJM C1 N1 C18 109.470 3.000
AJM C1 N1 C11 109.500 3.000
AJM C18 N1 C11 109.500 3.000
AJM N1 C18 H183 109.470 3.000
AJM N1 C18 H182 109.470 3.000
AJM N1 C18 H181 109.470 3.000
AJM H183 C18 H182 109.470 3.000
AJM H183 C18 H181 109.470 3.000
AJM H182 C18 H181 109.470 3.000
AJM N1 C11 C6 120.000 3.000
AJM N1 C11 C10 120.000 3.000
AJM C6 C11 C10 120.000 3.000
AJM C11 C6 C5 120.000 3.000
AJM C11 C6 C7 120.000 3.000
AJM C5 C6 C7 120.000 3.000
AJM C11 C10 H10 120.000 3.000
AJM C11 C10 C9 120.000 3.000
AJM H10 C10 C9 120.000 3.000
AJM C10 C9 H9 120.000 3.000
AJM C10 C9 C8 120.000 3.000
AJM H9 C9 C8 120.000 3.000
AJM C9 C8 H8 120.000 3.000
AJM C9 C8 C7 120.000 3.000
AJM H8 C8 C7 120.000 3.000
AJM C8 C7 H7 120.000 3.000
AJM C8 C7 C6 120.000 3.000
AJM H7 C7 C6 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
AJM var_1 HO2 O2 C17 N2 -179.155 20.000 1
AJM var_2 O2 C17 C16 C13 150.000 20.000 3
AJM var_3 O2 C17 N2 C2 180.000 20.000 1
AJM var_4 C17 N2 C3 C14 -90.000 20.000 1
AJM var_5 N2 C3 C4 C5 90.000 20.000 3
AJM var_6 N2 C3 C14 C15 -90.000 20.000 3
AJM var_7 C3 C14 C13 C12 -60.000 20.000 3
AJM var_8 C3 C14 C15 O1 -120.000 20.000 3
AJM var_9 C14 C15 C5 C1 90.000 20.000 1
AJM var_10 C14 C15 O1 HO1 -66.264 20.000 1
AJM var_11 C17 N2 C2 C1 165.983 20.000 1
AJM var_12 N2 C2 C12 C13 24.653 20.000 3
AJM var_13 C2 C12 C13 C14 42.888 20.000 3
AJM var_14 C12 C13 C16 C17 60.000 20.000 3
AJM var_15 N2 C2 C1 N1 78.960 20.000 3
AJM var_16 C2 C1 C5 C15 -60.000 20.000 1
AJM var_17 C1 C5 C4 C3 -60.000 20.000 1
AJM var_18 C1 C5 C6 C11 -30.000 20.000 1
AJM var_19 C2 C1 N1 C11 -150.000 20.000 1
AJM var_20 C1 N1 C18 H181 59.990 20.000 1
AJM var_21 C1 N1 C11 C10 -150.000 20.000 1
AJM CONST_1 N1 C11 C6 C5 0.000 0.000 0
AJM CONST_2 C11 C6 C7 C8 0.000 0.000 0
AJM CONST_3 N1 C11 C10 C9 180.000 0.000 0
AJM CONST_4 C11 C10 C9 C8 0.000 0.000 0
AJM CONST_5 C10 C9 C8 C7 0.000 0.000 0
AJM CONST_6 C9 C8 C7 C6 0.000 0.000 0
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
AJM chir_01 C15 O1 C5 C14 negativ
AJM chir_02 C5 C15 C4 C6 positiv
AJM chir_03 C14 C15 C13 C3 negativ
AJM chir_04 C13 C14 C16 C12 positiv
AJM chir_05 C3 C4 C14 N2 negativ
AJM chir_06 N2 C3 C17 C2 negativ
AJM chir_07 C17 C16 N2 O2 negativ
AJM chir_08 C2 N2 C12 C1 negativ
AJM chir_09 C1 C5 C2 N1 positiv
AJM chir_10 N1 C11 C1 C18 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
AJM plan-1 C6 0.020
AJM plan-1 C5 0.020
AJM plan-1 C7 0.020
AJM plan-1 C11 0.020
AJM plan-1 C8 0.020
AJM plan-1 C9 0.020
AJM plan-1 C10 0.020
AJM plan-1 H7 0.020
AJM plan-1 H8 0.020
AJM plan-1 H9 0.020
AJM plan-1 N1 0.020
AJM plan-1 H10 0.020
# ------------------------------------------------------
|
