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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
AFA AFA 'N-[7-METHYL-OCT-2,4-DIENOYL]ASPARAGI' non-polymer 38 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AFA
#
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
AFA O1 O O 0.000 0.000 0.000 0.000
AFA C1 C C 0.000 -0.648 -0.856 0.569
AFA N N NH1 0.000 -0.739 -0.850 1.914
AFA H H H 0.000 -1.279 -1.561 2.387
AFA CA C CH1 0.000 -0.055 0.186 2.690
AFA HA H H 0.000 0.006 1.109 2.095
AFA C C C 0.000 1.334 -0.281 3.037
AFA OXT O OC -0.500 1.564 -1.502 3.189
AFA O O OC -0.500 2.258 0.551 3.173
AFA CB C CH2 0.000 -0.838 0.460 3.976
AFA HB2 H H 0.000 -0.327 1.233 4.555
AFA HB3 H H 0.000 -0.897 -0.456 4.568
AFA CG C C 0.000 -2.227 0.927 3.629
AFA ND2 N NH2 0.000 -3.100 1.231 4.609
AFA HD22 H H 0.000 -2.827 1.146 5.581
AFA HD21 H H 0.000 -4.036 1.545 4.381
AFA OD1 O O 0.000 -2.559 1.031 2.468
AFA C2 C C1 0.000 -1.333 -1.892 -0.205
AFA H2 H H 0.000 -1.837 -2.698 0.301
AFA C3 C C1 0.000 -1.331 -1.837 -1.555
AFA H3 H H 0.000 -1.723 -2.660 -2.128
AFA C4 C C1 0.000 -0.797 -0.658 -2.239
AFA H4 H H 0.000 -0.502 0.207 -1.670
AFA C5 C C1 0.000 -0.675 -0.656 -3.568
AFA H5 H H 0.000 -0.970 -1.521 -4.137
AFA C6 C CH2 0.000 -0.126 0.557 -4.272
AFA H61 H H 0.000 0.115 1.327 -3.536
AFA H62 H H 0.000 -0.873 0.942 -4.969
AFA C7 C CH1 0.000 1.138 0.171 -5.040
AFA H7 H H 0.000 0.895 -0.604 -5.781
AFA C9 C CH3 0.000 2.184 -0.369 -4.062
AFA H93 H H 0.000 1.798 -1.222 -3.566
AFA H92 H H 0.000 3.061 -0.637 -4.593
AFA H91 H H 0.000 2.419 0.377 -3.348
AFA C8 C CH3 0.000 1.697 1.404 -5.755
AFA H83 H H 0.000 0.973 1.778 -6.433
AFA H82 H H 0.000 1.932 2.151 -5.042
AFA H81 H H 0.000 2.573 1.138 -6.288
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
AFA O1 n/a C1 START
AFA C1 O1 C2 .
AFA N C1 CA .
AFA H N . .
AFA CA N CB .
AFA HA CA . .
AFA C CA O .
AFA OXT C . .
AFA O C . .
AFA CB CA CG .
AFA HB2 CB . .
AFA HB3 CB . .
AFA CG CB OD1 .
AFA ND2 CG HD21 .
AFA HD22 ND2 . .
AFA HD21 ND2 . .
AFA OD1 CG . .
AFA C2 C1 C3 .
AFA H2 C2 . .
AFA C3 C2 C4 .
AFA H3 C3 . .
AFA C4 C3 C5 .
AFA H4 C4 . .
AFA C5 C4 C6 .
AFA H5 C5 . .
AFA C6 C5 C7 .
AFA H61 C6 . .
AFA H62 C6 . .
AFA C7 C6 C8 .
AFA H7 C7 . .
AFA C9 C7 H91 .
AFA H93 C9 . .
AFA H92 C9 . .
AFA H91 C9 . .
AFA C8 C7 H81 .
AFA H83 C8 . .
AFA H82 C8 . .
AFA H81 C8 . 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
AFA CA N single 1.450 0.020
AFA N C1 single 1.330 0.020
AFA H N single 1.010 0.020
AFA CB CA single 1.524 0.020
AFA C CA single 1.500 0.020
AFA HA CA single 1.099 0.020
AFA CG CB single 1.510 0.020
AFA HB2 CB single 1.092 0.020
AFA HB3 CB single 1.092 0.020
AFA OD1 CG double 1.220 0.020
AFA ND2 CG single 1.332 0.020
AFA HD21 ND2 single 1.010 0.020
AFA HD22 ND2 single 1.010 0.020
AFA O C deloc 1.250 0.020
AFA OXT C deloc 1.250 0.020
AFA C1 O1 double 1.220 0.020
AFA C2 C1 single 1.475 0.020
AFA C3 C2 double 1.330 0.020
AFA H2 C2 single 1.077 0.020
AFA C4 C3 single 1.460 0.020
AFA H3 C3 single 1.077 0.020
AFA C5 C4 double 1.330 0.020
AFA H4 C4 single 1.077 0.020
AFA C6 C5 single 1.510 0.020
AFA H5 C5 single 1.077 0.020
AFA C7 C6 single 1.524 0.020
AFA H61 C6 single 1.092 0.020
AFA H62 C6 single 1.092 0.020
AFA C8 C7 single 1.524 0.020
AFA C9 C7 single 1.524 0.020
AFA H7 C7 single 1.099 0.020
AFA H81 C8 single 1.059 0.020
AFA H82 C8 single 1.059 0.020
AFA H83 C8 single 1.059 0.020
AFA H91 C9 single 1.059 0.020
AFA H92 C9 single 1.059 0.020
AFA H93 C9 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
AFA O1 C1 N 123.000 3.000
AFA O1 C1 C2 120.500 3.000
AFA N C1 C2 120.000 3.000
AFA C1 N H 120.000 3.000
AFA C1 N CA 121.500 3.000
AFA H N CA 118.500 3.000
AFA N CA HA 108.550 3.000
AFA N CA C 111.600 3.000
AFA N CA CB 110.000 3.000
AFA HA CA C 108.810 3.000
AFA HA CA CB 108.340 3.000
AFA C CA CB 109.470 3.000
AFA CA C OXT 118.500 3.000
AFA CA C O 118.500 3.000
AFA OXT C O 123.000 3.000
AFA CA CB HB2 109.470 3.000
AFA CA CB HB3 109.470 3.000
AFA CA CB CG 109.470 3.000
AFA HB2 CB HB3 107.900 3.000
AFA HB2 CB CG 109.470 3.000
AFA HB3 CB CG 109.470 3.000
AFA CB CG ND2 116.500 3.000
AFA CB CG OD1 120.500 3.000
AFA ND2 CG OD1 123.000 3.000
AFA CG ND2 HD22 120.000 3.000
AFA CG ND2 HD21 120.000 3.000
AFA HD22 ND2 HD21 120.000 3.000
AFA C1 C2 H2 120.000 3.000
AFA C1 C2 C3 120.000 3.000
AFA H2 C2 C3 120.000 3.000
AFA C2 C3 H3 120.000 3.000
AFA C2 C3 C4 120.000 3.000
AFA H3 C3 C4 120.000 3.000
AFA C3 C4 H4 120.000 3.000
AFA C3 C4 C5 120.000 3.000
AFA H4 C4 C5 120.000 3.000
AFA C4 C5 H5 120.000 3.000
AFA C4 C5 C6 120.000 3.000
AFA H5 C5 C6 120.000 3.000
AFA C5 C6 H61 109.470 3.000
AFA C5 C6 H62 109.470 3.000
AFA C5 C6 C7 109.470 3.000
AFA H61 C6 H62 107.900 3.000
AFA H61 C6 C7 109.470 3.000
AFA H62 C6 C7 109.470 3.000
AFA C6 C7 H7 108.340 3.000
AFA C6 C7 C9 111.000 3.000
AFA C6 C7 C8 111.000 3.000
AFA H7 C7 C9 108.340 3.000
AFA H7 C7 C8 108.340 3.000
AFA C9 C7 C8 111.000 3.000
AFA C7 C9 H93 109.470 3.000
AFA C7 C9 H92 109.470 3.000
AFA C7 C9 H91 109.470 3.000
AFA H93 C9 H92 109.470 3.000
AFA H93 C9 H91 109.470 3.000
AFA H92 C9 H91 109.470 3.000
AFA C7 C8 H83 109.470 3.000
AFA C7 C8 H82 109.470 3.000
AFA C7 C8 H81 109.470 3.000
AFA H83 C8 H82 109.470 3.000
AFA H83 C8 H81 109.470 3.000
AFA H82 C8 H81 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
AFA CONST_1 O1 C1 N CA 0.000 0.000 0
AFA var_1 C1 N CA CB 150.036 20.000 3
AFA var_2 N CA C O 150.006 20.000 3
AFA var_3 N CA CB CG -59.973 20.000 3
AFA var_4 CA CB CG OD1 -0.041 20.000 3
AFA CONST_2 CB CG ND2 HD21 180.000 0.000 0
AFA var_5 O1 C1 C2 C3 -5.178 20.000 1
AFA CONST_3 C1 C2 C3 C4 -7.823 0.000 0
AFA var_6 C2 C3 C4 C5 173.503 20.000 1
AFA CONST_4 C3 C4 C5 C6 179.987 0.000 0
AFA var_7 C4 C5 C6 C7 120.014 20.000 1
AFA var_8 C5 C6 C7 C8 -179.985 20.000 3
AFA var_9 C6 C7 C9 H91 -60.006 20.000 3
AFA var_10 C6 C7 C8 H81 179.987 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
AFA chir_01 CA N CB C negativ
AFA chir_02 C7 C6 C8 C9 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
AFA plan-1 N 0.020
AFA plan-1 CA 0.020
AFA plan-1 C1 0.020
AFA plan-1 H 0.020
AFA plan-2 CG 0.020
AFA plan-2 CB 0.020
AFA plan-2 OD1 0.020
AFA plan-2 ND2 0.020
AFA plan-2 HD22 0.020
AFA plan-2 HD21 0.020
AFA plan-3 ND2 0.020
AFA plan-3 CG 0.020
AFA plan-3 HD21 0.020
AFA plan-3 HD22 0.020
AFA plan-4 C 0.020
AFA plan-4 CA 0.020
AFA plan-4 O 0.020
AFA plan-4 OXT 0.020
AFA plan-5 C1 0.020
AFA plan-5 N 0.020
AFA plan-5 O1 0.020
AFA plan-5 C2 0.020
AFA plan-5 H 0.020
AFA plan-5 H2 0.020
AFA plan-6 C2 0.020
AFA plan-6 C1 0.020
AFA plan-6 C3 0.020
AFA plan-6 H2 0.020
AFA plan-6 C4 0.020
AFA plan-6 H3 0.020
AFA plan-6 H4 0.020
AFA plan-7 C4 0.020
AFA plan-7 C3 0.020
AFA plan-7 C5 0.020
AFA plan-7 H4 0.020
AFA plan-7 C6 0.020
AFA plan-7 H5 0.020
AFA plan-7 H3 0.020
# ------------------------------------------------------
|
