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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
AOO AOO 'N-ethyl-6-methoxy-N'-(1-methylethyl)' non-polymer 32 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AOO
#
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
AOO C22 C CH3 0.000 0.000 0.000 0.000
AOO H22 H H 0.000 -0.203 -0.723 0.747
AOO H22A H H 0.000 -0.219 -0.408 -0.953
AOO H22B H H 0.000 1.023 0.272 0.041
AOO O21 O O2 0.000 -0.810 1.156 0.222
AOO C2 C CR6 0.000 -2.152 0.979 0.202
AOO N3 N NRD6 0.000 -2.960 2.013 0.403
AOO C4 C CR6 0.000 -4.278 1.839 0.383
AOO N7 N NH1 0.000 -5.118 2.914 0.592
AOO HN7 H H 0.000 -6.119 2.782 0.578
AOO C8 C CH1 0.000 -4.558 4.245 0.835
AOO H8 H H 0.000 -3.628 4.152 1.413
AOO C10 C CH3 0.000 -5.566 5.086 1.622
AOO H10B H H 0.000 -5.162 6.050 1.798
AOO H10A H H 0.000 -6.463 5.177 1.066
AOO H10 H H 0.000 -5.772 4.617 2.549
AOO C9 C CH3 0.000 -4.261 4.925 -0.503
AOO H9B H H 0.000 -5.157 5.015 -1.061
AOO H9A H H 0.000 -3.857 5.889 -0.329
AOO H9 H H 0.000 -3.563 4.344 -1.048
AOO N5 N NRD6 0.000 -4.786 0.631 0.163
AOO C6 C CR6 0.000 -3.976 -0.403 -0.037
AOO N1 N NRD6 0.000 -2.658 -0.229 -0.018
AOO N11 N NH1 0.000 -4.502 -1.658 -0.265
AOO HN11 H H 0.000 -5.503 -1.790 -0.281
AOO C12 C CH2 0.000 -3.609 -2.799 -0.484
AOO H12 H H 0.000 -2.971 -2.935 0.391
AOO H12A H H 0.000 -2.986 -2.610 -1.361
AOO C13 C CH3 0.000 -4.441 -4.062 -0.712
AOO H13B H H 0.000 -5.063 -3.932 -1.561
AOO H13A H H 0.000 -3.798 -4.889 -0.872
AOO H13 H H 0.000 -5.046 -4.249 0.139
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
AOO C22 n/a O21 START
AOO H22 C22 . .
AOO H22A C22 . .
AOO H22B C22 . .
AOO O21 C22 C2 .
AOO C2 O21 N3 .
AOO N3 C2 C4 .
AOO C4 N3 N5 .
AOO N7 C4 C8 .
AOO HN7 N7 . .
AOO C8 N7 C9 .
AOO H8 C8 . .
AOO C10 C8 H10 .
AOO H10B C10 . .
AOO H10A C10 . .
AOO H10 C10 . .
AOO C9 C8 H9 .
AOO H9B C9 . .
AOO H9A C9 . .
AOO H9 C9 . .
AOO N5 C4 C6 .
AOO C6 N5 N11 .
AOO N1 C6 . .
AOO N11 C6 C12 .
AOO HN11 N11 . .
AOO C12 N11 C13 .
AOO H12 C12 . .
AOO H12A C12 . .
AOO C13 C12 H13 .
AOO H13B C13 . .
AOO H13A C13 . .
AOO H13 C13 . END
AOO N1 C2 . 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
AOO N1 C2 double 1.350 0.020
AOO N1 C6 single 1.350 0.020
AOO C2 O21 single 1.370 0.020
AOO N3 C2 single 1.350 0.020
AOO C4 N3 double 1.350 0.020
AOO N7 C4 single 1.350 0.020
AOO N5 C4 single 1.350 0.020
AOO C6 N5 double 1.350 0.020
AOO N11 C6 single 1.350 0.020
AOO C8 N7 single 1.450 0.020
AOO HN7 N7 single 1.010 0.020
AOO C10 C8 single 1.524 0.020
AOO C9 C8 single 1.524 0.020
AOO H8 C8 single 1.099 0.020
AOO H9 C9 single 1.059 0.020
AOO H9A C9 single 1.059 0.020
AOO H9B C9 single 1.059 0.020
AOO H10 C10 single 1.059 0.020
AOO H10A C10 single 1.059 0.020
AOO H10B C10 single 1.059 0.020
AOO C12 N11 single 1.450 0.020
AOO HN11 N11 single 1.010 0.020
AOO C13 C12 single 1.513 0.020
AOO H12 C12 single 1.092 0.020
AOO H12A C12 single 1.092 0.020
AOO H13 C13 single 1.059 0.020
AOO H13A C13 single 1.059 0.020
AOO H13B C13 single 1.059 0.020
AOO O21 C22 single 1.426 0.020
AOO H22 C22 single 1.059 0.020
AOO H22A C22 single 1.059 0.020
AOO H22B C22 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
AOO H22 C22 H22A 109.470 3.000
AOO H22 C22 H22B 109.470 3.000
AOO H22A C22 H22B 109.470 3.000
AOO H22 C22 O21 109.470 3.000
AOO H22A C22 O21 109.470 3.000
AOO H22B C22 O21 109.470 3.000
AOO C22 O21 C2 120.000 3.000
AOO O21 C2 N3 120.000 3.000
AOO O21 C2 N1 120.000 3.000
AOO N3 C2 N1 120.000 3.000
AOO C2 N3 C4 120.000 3.000
AOO N3 C4 N7 120.000 3.000
AOO N3 C4 N5 120.000 3.000
AOO N7 C4 N5 120.000 3.000
AOO C4 N7 HN7 120.000 3.000
AOO C4 N7 C8 120.000 3.000
AOO HN7 N7 C8 118.500 3.000
AOO N7 C8 H8 108.550 3.000
AOO N7 C8 C10 110.000 3.000
AOO N7 C8 C9 110.000 3.000
AOO H8 C8 C10 108.340 3.000
AOO H8 C8 C9 108.340 3.000
AOO C10 C8 C9 111.000 3.000
AOO C8 C10 H10B 109.470 3.000
AOO C8 C10 H10A 109.470 3.000
AOO C8 C10 H10 109.470 3.000
AOO H10B C10 H10A 109.470 3.000
AOO H10B C10 H10 109.470 3.000
AOO H10A C10 H10 109.470 3.000
AOO C8 C9 H9B 109.470 3.000
AOO C8 C9 H9A 109.470 3.000
AOO C8 C9 H9 109.470 3.000
AOO H9B C9 H9A 109.470 3.000
AOO H9B C9 H9 109.470 3.000
AOO H9A C9 H9 109.470 3.000
AOO C4 N5 C6 120.000 3.000
AOO N5 C6 N1 120.000 3.000
AOO N5 C6 N11 120.000 3.000
AOO N1 C6 N11 120.000 3.000
AOO C6 N1 C2 120.000 3.000
AOO C6 N11 HN11 120.000 3.000
AOO C6 N11 C12 120.000 3.000
AOO HN11 N11 C12 118.500 3.000
AOO N11 C12 H12 109.470 3.000
AOO N11 C12 H12A 109.470 3.000
AOO N11 C12 C13 112.000 3.000
AOO H12 C12 H12A 107.900 3.000
AOO H12 C12 C13 109.470 3.000
AOO H12A C12 C13 109.470 3.000
AOO C12 C13 H13B 109.470 3.000
AOO C12 C13 H13A 109.470 3.000
AOO C12 C13 H13 109.470 3.000
AOO H13B C13 H13A 109.470 3.000
AOO H13B C13 H13 109.470 3.000
AOO H13A C13 H13 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
AOO var_1 H22B C22 O21 C2 179.994 20.000 1
AOO var_2 C22 O21 C2 N3 179.912 20.000 1
AOO CONST_1 O21 C2 N3 C4 180.000 0.000 0
AOO CONST_2 C2 N3 C4 N5 0.000 0.000 0
AOO var_3 N3 C4 N7 C8 0.069 20.000 1
AOO var_4 C4 N7 C8 C9 84.986 20.000 3
AOO var_5 N7 C8 C10 H10 60.020 20.000 3
AOO var_6 N7 C8 C9 H9 -60.063 20.000 3
AOO CONST_3 N3 C4 N5 C6 0.000 0.000 0
AOO CONST_4 C4 N5 C6 N11 180.000 0.000 0
AOO CONST_5 N5 C6 N1 C2 0.000 0.000 0
AOO CONST_6 C6 N1 C2 O21 180.000 0.000 0
AOO var_7 N5 C6 N11 C12 -179.926 20.000 1
AOO var_8 C6 N11 C12 C13 179.999 20.000 3
AOO var_9 N11 C12 C13 H13 -60.102 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
AOO chir_01 C8 N7 C9 C10 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
AOO plan-1 N1 0.020
AOO plan-1 C2 0.020
AOO plan-1 C6 0.020
AOO plan-1 N3 0.020
AOO plan-1 C4 0.020
AOO plan-1 N5 0.020
AOO plan-1 O21 0.020
AOO plan-1 N7 0.020
AOO plan-1 N11 0.020
AOO plan-1 HN7 0.020
AOO plan-1 HN11 0.020
AOO plan-2 N7 0.020
AOO plan-2 C4 0.020
AOO plan-2 C8 0.020
AOO plan-2 HN7 0.020
AOO plan-3 N11 0.020
AOO plan-3 C6 0.020
AOO plan-3 C12 0.020
AOO plan-3 HN11 0.020
# ------------------------------------------------------
|
