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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
2DL 2DL '2-METHYL-4-DIETHYLAMIDE-PHENOL ' non-polymer 33 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2DL
#
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
2DL O15 O O 0.000 0.000 0.000 0.000
2DL C14 C C 0.000 -0.866 0.689 0.504
2DL N3 N N 0.000 -0.538 1.617 1.424
2DL C12 C CH2 0.000 -1.587 2.403 2.078
2DL H121 H H 0.000 -1.360 2.499 3.142
2DL H122 H H 0.000 -2.548 1.898 1.957
2DL C13 C CH3 0.000 -1.656 3.793 1.442
2DL H133 H H 0.000 -1.544 3.710 0.391
2DL H132 H H 0.000 -2.593 4.239 1.660
2DL H131 H H 0.000 -0.879 4.401 1.830
2DL C10 C CH2 0.000 0.868 1.841 1.770
2DL H101 H H 0.000 1.028 2.902 1.975
2DL H102 H H 0.000 1.501 1.534 0.935
2DL C9 C CH3 0.000 1.224 1.021 3.011
2DL H93C H H 0.000 0.610 1.317 3.823
2DL H92C H H 0.000 1.070 -0.010 2.814
2DL H91C H H 0.000 2.241 1.180 3.265
2DL C4 C CR6 0.000 -2.277 0.508 0.108
2DL C3 C CR16 0.000 -2.778 -0.775 -0.129
2DL H3 H H 0.000 -2.134 -1.639 -0.021
2DL C2 C CR6 0.000 -4.099 -0.939 -0.499
2DL O16 O O2 0.000 -4.591 -2.186 -0.730
2DL C15 C CH3 0.000 -3.686 -3.280 -0.571
2DL H153 H H 0.000 -3.323 -3.298 0.424
2DL H152 H H 0.000 -4.189 -4.188 -0.779
2DL H151 H H 0.000 -2.873 -3.166 -1.241
2DL C5 C CR16 0.000 -3.112 1.618 -0.031
2DL H5 H H 0.000 -2.725 2.613 0.152
2DL C6 C CR16 0.000 -4.429 1.448 -0.401
2DL H6 H H 0.000 -5.076 2.310 -0.509
2DL C1 C CR6 0.000 -4.927 0.174 -0.636
2DL O7 O OH1 0.000 -6.224 0.012 -1.005
2DL H7 H H 0.000 -6.771 -0.098 -0.215
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
2DL O15 n/a C14 START
2DL C14 O15 C4 .
2DL N3 C14 C10 .
2DL C12 N3 C13 .
2DL H121 C12 . .
2DL H122 C12 . .
2DL C13 C12 H131 .
2DL H133 C13 . .
2DL H132 C13 . .
2DL H131 C13 . .
2DL C10 N3 C9 .
2DL H101 C10 . .
2DL H102 C10 . .
2DL C9 C10 H91C .
2DL H93C C9 . .
2DL H92C C9 . .
2DL H91C C9 . .
2DL C4 C14 C5 .
2DL C3 C4 C2 .
2DL H3 C3 . .
2DL C2 C3 O16 .
2DL O16 C2 C15 .
2DL C15 O16 H151 .
2DL H153 C15 . .
2DL H152 C15 . .
2DL H151 C15 . .
2DL C5 C4 C6 .
2DL H5 C5 . .
2DL C6 C5 C1 .
2DL H6 C6 . .
2DL C1 C6 O7 .
2DL O7 C1 H7 .
2DL H7 O7 . END
2DL C1 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
2DL C1 C2 single 1.487 0.020
2DL C1 C6 double 1.390 0.020
2DL O7 C1 single 1.362 0.020
2DL C2 C3 double 1.390 0.020
2DL O16 C2 single 1.370 0.020
2DL C3 C4 single 1.390 0.020
2DL C5 C4 double 1.390 0.020
2DL C4 C14 single 1.500 0.020
2DL C6 C5 single 1.390 0.020
2DL C9 C10 single 1.513 0.020
2DL C10 N3 single 1.455 0.020
2DL C13 C12 single 1.513 0.020
2DL C12 N3 single 1.455 0.020
2DL C14 O15 double 1.220 0.020
2DL N3 C14 single 1.330 0.020
2DL C15 O16 single 1.426 0.020
2DL H6 C6 single 1.083 0.020
2DL H7 O7 single 0.967 0.020
2DL H3 C3 single 1.083 0.020
2DL H5 C5 single 1.083 0.020
2DL H91C C9 single 1.059 0.020
2DL H92C C9 single 1.059 0.020
2DL H93C C9 single 1.059 0.020
2DL H101 C10 single 1.092 0.020
2DL H102 C10 single 1.092 0.020
2DL H121 C12 single 1.092 0.020
2DL H122 C12 single 1.092 0.020
2DL H131 C13 single 1.059 0.020
2DL H132 C13 single 1.059 0.020
2DL H133 C13 single 1.059 0.020
2DL H151 C15 single 1.059 0.020
2DL H152 C15 single 1.059 0.020
2DL H153 C15 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
2DL O15 C14 N3 123.000 3.000
2DL O15 C14 C4 120.500 3.000
2DL N3 C14 C4 120.000 3.000
2DL C14 N3 C12 127.000 3.000
2DL C14 N3 C10 127.000 3.000
2DL C12 N3 C10 120.000 3.000
2DL N3 C12 H121 109.470 3.000
2DL N3 C12 H122 109.470 3.000
2DL N3 C12 C13 109.500 3.000
2DL H121 C12 H122 107.900 3.000
2DL H121 C12 C13 109.470 3.000
2DL H122 C12 C13 109.470 3.000
2DL C12 C13 H133 109.470 3.000
2DL C12 C13 H132 109.470 3.000
2DL C12 C13 H131 109.470 3.000
2DL H133 C13 H132 109.470 3.000
2DL H133 C13 H131 109.470 3.000
2DL H132 C13 H131 109.470 3.000
2DL N3 C10 H101 109.470 3.000
2DL N3 C10 H102 109.470 3.000
2DL N3 C10 C9 109.500 3.000
2DL H101 C10 H102 107.900 3.000
2DL H101 C10 C9 109.470 3.000
2DL H102 C10 C9 109.470 3.000
2DL C10 C9 H93C 109.470 3.000
2DL C10 C9 H92C 109.470 3.000
2DL C10 C9 H91C 109.470 3.000
2DL H93C C9 H92C 109.470 3.000
2DL H93C C9 H91C 109.470 3.000
2DL H92C C9 H91C 109.470 3.000
2DL C14 C4 C3 120.000 3.000
2DL C14 C4 C5 120.000 3.000
2DL C3 C4 C5 120.000 3.000
2DL C4 C3 H3 120.000 3.000
2DL C4 C3 C2 120.000 3.000
2DL H3 C3 C2 120.000 3.000
2DL C3 C2 O16 120.000 3.000
2DL C3 C2 C1 120.000 3.000
2DL O16 C2 C1 120.000 3.000
2DL C2 O16 C15 120.000 3.000
2DL O16 C15 H153 109.470 3.000
2DL O16 C15 H152 109.470 3.000
2DL O16 C15 H151 109.470 3.000
2DL H153 C15 H152 109.470 3.000
2DL H153 C15 H151 109.470 3.000
2DL H152 C15 H151 109.470 3.000
2DL C4 C5 H5 120.000 3.000
2DL C4 C5 C6 120.000 3.000
2DL H5 C5 C6 120.000 3.000
2DL C5 C6 H6 120.000 3.000
2DL C5 C6 C1 120.000 3.000
2DL H6 C6 C1 120.000 3.000
2DL C6 C1 O7 120.000 3.000
2DL C6 C1 C2 120.000 3.000
2DL O7 C1 C2 120.000 3.000
2DL C1 O7 H7 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
2DL CONST_1 O15 C14 N3 C10 0.000 0.000 0
2DL var_1 C14 N3 C12 C13 -101.573 20.000 1
2DL var_2 N3 C12 C13 H131 -79.228 20.000 3
2DL var_3 C14 N3 C10 C9 -95.273 20.000 1
2DL var_4 N3 C10 C9 H91C -179.984 20.000 3
2DL var_5 O15 C14 C4 C5 -141.316 20.000 1
2DL CONST_2 C14 C4 C3 C2 180.000 0.000 0
2DL CONST_3 C4 C3 C2 O16 180.000 0.000 0
2DL var_6 C3 C2 O16 C15 -0.079 20.000 1
2DL var_7 C2 O16 C15 H151 -59.956 20.000 1
2DL CONST_4 C14 C4 C5 C6 180.000 0.000 0
2DL CONST_5 C4 C5 C6 C1 0.000 0.000 0
2DL CONST_6 C5 C6 C1 O7 180.000 0.000 0
2DL CONST_7 C6 C1 C2 C3 0.000 0.000 0
2DL var_8 C6 C1 O7 H7 -90.265 20.000 1
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
2DL plan-1 C1 0.020
2DL plan-1 C2 0.020
2DL plan-1 C6 0.020
2DL plan-1 O7 0.020
2DL plan-1 C3 0.020
2DL plan-1 C4 0.020
2DL plan-1 C5 0.020
2DL plan-1 O16 0.020
2DL plan-1 H3 0.020
2DL plan-1 C14 0.020
2DL plan-1 H5 0.020
2DL plan-1 H6 0.020
2DL plan-2 C14 0.020
2DL plan-2 C4 0.020
2DL plan-2 O15 0.020
2DL plan-2 N3 0.020
2DL plan-3 N3 0.020
2DL plan-3 C10 0.020
2DL plan-3 C12 0.020
2DL plan-3 C14 0.020
# ------------------------------------------------------
|
