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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
PD6 PD6 '5-amino-1-butyl-7-phenyl-1,6-naphthy' non-polymer 41 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PD6
#
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
PD6 O13 O O 0.000 0.000 0.000 0.000
PD6 C6 C CR6 0.000 -0.834 -0.173 -1.013
PD6 C12 C CR16 0.000 -0.314 -0.827 -2.124
PD6 H12 H H 0.000 0.717 -1.159 -2.131
PD6 C7 C CR16 0.000 -1.128 -1.051 -3.225
PD6 H7 H H 0.000 -0.727 -1.572 -4.085
PD6 C2 C CR66 0.000 -2.165 0.246 -1.037
PD6 C1 C CR66 0.000 -2.952 0.008 -2.165
PD6 N3 N NR6 0.000 -2.417 -0.629 -3.245
PD6 C8 C CH2 0.000 -3.129 -0.933 -4.485
PD6 H8 H H 0.000 -4.195 -1.002 -4.258
PD6 H8A H H 0.000 -2.773 -1.897 -4.854
PD6 C14 C CH2 0.000 -2.901 0.143 -5.557
PD6 H14 H H 0.000 -3.500 -0.157 -6.420
PD6 H14A H H 0.000 -1.841 0.094 -5.816
PD6 C16 C CH2 0.000 -3.265 1.579 -5.153
PD6 H16 H H 0.000 -2.658 1.831 -4.282
PD6 H16A H H 0.000 -4.320 1.576 -4.872
PD6 C19 C CH3 0.000 -3.032 2.618 -6.260
PD6 H19B H H 0.000 -2.908 3.579 -5.828
PD6 H19A H H 0.000 -2.160 2.367 -6.809
PD6 H19 H H 0.000 -3.865 2.635 -6.917
PD6 C5 C CR6 0.000 -2.748 0.914 0.044
PD6 N11 N NH2 0.000 -2.103 1.202 1.180
PD6 HN1A H H 0.000 -2.585 1.126 2.061
PD6 HN11 H H 0.000 -1.139 1.493 1.147
PD6 N10 N NRD6 0.000 -4.034 1.326 0.036
PD6 C9 C CR6 0.000 -4.828 1.105 -1.040
PD6 C4 C CR16 0.000 -4.279 0.444 -2.137
PD6 H4 H H 0.000 -4.905 0.261 -3.002
PD6 C15 C CR6 0.000 -6.253 1.546 -1.034
PD6 C18 C CR16 0.000 -6.971 1.829 -2.199
PD6 H18 H H 0.000 -6.472 1.736 -3.155
PD6 C21 C CR16 0.000 -8.306 2.225 -2.172
PD6 H21 H H 0.000 -8.830 2.442 -3.094
PD6 C22 C CR16 0.000 -8.961 2.338 -0.945
PD6 H22 H H 0.000 -9.999 2.646 -0.905
PD6 C20 C CR16 0.000 -8.263 2.050 0.231
PD6 H20 H H 0.000 -8.765 2.134 1.187
PD6 C17 C CR16 0.000 -6.926 1.654 0.185
PD6 H17 H H 0.000 -6.404 1.428 1.106
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
PD6 O13 n/a C6 START
PD6 C6 O13 C2 .
PD6 C12 C6 C7 .
PD6 H12 C12 . .
PD6 C7 C12 H7 .
PD6 H7 C7 . .
PD6 C2 C6 C5 .
PD6 C1 C2 N3 .
PD6 N3 C1 C8 .
PD6 C8 N3 C14 .
PD6 H8 C8 . .
PD6 H8A C8 . .
PD6 C14 C8 C16 .
PD6 H14 C14 . .
PD6 H14A C14 . .
PD6 C16 C14 C19 .
PD6 H16 C16 . .
PD6 H16A C16 . .
PD6 C19 C16 H19 .
PD6 H19B C19 . .
PD6 H19A C19 . .
PD6 H19 C19 . .
PD6 C5 C2 N10 .
PD6 N11 C5 HN11 .
PD6 HN1A N11 . .
PD6 HN11 N11 . .
PD6 N10 C5 C9 .
PD6 C9 N10 C15 .
PD6 C4 C9 H4 .
PD6 H4 C4 . .
PD6 C15 C9 C18 .
PD6 C18 C15 C21 .
PD6 H18 C18 . .
PD6 C21 C18 C22 .
PD6 H21 C21 . .
PD6 C22 C21 C20 .
PD6 H22 C22 . .
PD6 C20 C22 C17 .
PD6 H20 C20 . .
PD6 C17 C20 H17 .
PD6 H17 C17 . END
PD6 N3 C7 . ADD
PD6 C4 C1 . ADD
PD6 C15 C17 . 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
PD6 N3 C7 single 1.337 0.020
PD6 C8 N3 single 1.465 0.020
PD6 N3 C1 single 1.410 0.020
PD6 C4 C1 single 1.390 0.020
PD6 C4 C9 double 1.390 0.020
PD6 H4 C4 single 1.083 0.020
PD6 C5 C2 single 1.490 0.020
PD6 N10 C5 double 1.350 0.020
PD6 N11 C5 single 1.355 0.020
PD6 C2 C6 single 1.490 0.020
PD6 C12 C6 single 1.390 0.020
PD6 C6 O13 double 1.250 0.020
PD6 C7 C12 double 1.390 0.020
PD6 H7 C7 single 1.083 0.020
PD6 C14 C8 single 1.524 0.020
PD6 H8 C8 single 1.092 0.020
PD6 H8A C8 single 1.092 0.020
PD6 C15 C17 double 1.390 0.020
PD6 C15 C9 single 1.487 0.020
PD6 C18 C15 single 1.390 0.020
PD6 C17 C20 single 1.390 0.020
PD6 H17 C17 single 1.083 0.020
PD6 C20 C22 double 1.390 0.020
PD6 H20 C20 single 1.083 0.020
PD6 C22 C21 single 1.390 0.020
PD6 C21 C18 double 1.390 0.020
PD6 H21 C21 single 1.083 0.020
PD6 H22 C22 single 1.083 0.020
PD6 C1 C2 double 1.490 0.020
PD6 C9 N10 single 1.350 0.020
PD6 HN11 N11 single 1.010 0.020
PD6 HN1A N11 single 1.010 0.020
PD6 H12 C12 single 1.083 0.020
PD6 C16 C14 single 1.524 0.020
PD6 H14 C14 single 1.092 0.020
PD6 H14A C14 single 1.092 0.020
PD6 C19 C16 single 1.513 0.020
PD6 H16 C16 single 1.092 0.020
PD6 H16A C16 single 1.092 0.020
PD6 H18 C18 single 1.083 0.020
PD6 H19 C19 single 1.059 0.020
PD6 H19A C19 single 1.059 0.020
PD6 H19B C19 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
PD6 O13 C6 C12 120.000 3.000
PD6 O13 C6 C2 120.000 3.000
PD6 C12 C6 C2 120.000 3.000
PD6 C6 C12 H12 120.000 3.000
PD6 C6 C12 C7 120.000 3.000
PD6 H12 C12 C7 120.000 3.000
PD6 C12 C7 H7 120.000 3.000
PD6 C12 C7 N3 120.000 3.000
PD6 H7 C7 N3 120.000 3.000
PD6 C6 C2 C1 120.000 3.000
PD6 C6 C2 C5 120.000 3.000
PD6 C1 C2 C5 120.000 3.000
PD6 C2 C1 N3 120.000 3.000
PD6 C2 C1 C4 120.000 3.000
PD6 N3 C1 C4 120.000 3.000
PD6 C1 N3 C8 120.000 3.000
PD6 C1 N3 C7 120.000 3.000
PD6 C8 N3 C7 120.000 3.000
PD6 N3 C8 H8 109.470 3.000
PD6 N3 C8 H8A 109.470 3.000
PD6 N3 C8 C14 109.470 3.000
PD6 H8 C8 H8A 107.900 3.000
PD6 H8 C8 C14 109.470 3.000
PD6 H8A C8 C14 109.470 3.000
PD6 C8 C14 H14 109.470 3.000
PD6 C8 C14 H14A 109.470 3.000
PD6 C8 C14 C16 111.000 3.000
PD6 H14 C14 H14A 107.900 3.000
PD6 H14 C14 C16 109.470 3.000
PD6 H14A C14 C16 109.470 3.000
PD6 C14 C16 H16 109.470 3.000
PD6 C14 C16 H16A 109.470 3.000
PD6 C14 C16 C19 111.000 3.000
PD6 H16 C16 H16A 107.900 3.000
PD6 H16 C16 C19 109.470 3.000
PD6 H16A C16 C19 109.470 3.000
PD6 C16 C19 H19B 109.470 3.000
PD6 C16 C19 H19A 109.470 3.000
PD6 C16 C19 H19 109.470 3.000
PD6 H19B C19 H19A 109.470 3.000
PD6 H19B C19 H19 109.470 3.000
PD6 H19A C19 H19 109.470 3.000
PD6 C2 C5 N11 120.000 3.000
PD6 C2 C5 N10 120.000 3.000
PD6 N11 C5 N10 120.000 3.000
PD6 C5 N11 HN1A 120.000 3.000
PD6 C5 N11 HN11 120.000 3.000
PD6 HN1A N11 HN11 120.000 3.000
PD6 C5 N10 C9 120.000 3.000
PD6 N10 C9 C4 120.000 3.000
PD6 N10 C9 C15 120.000 3.000
PD6 C4 C9 C15 120.000 3.000
PD6 C9 C4 H4 120.000 3.000
PD6 C9 C4 C1 120.000 3.000
PD6 H4 C4 C1 120.000 3.000
PD6 C9 C15 C18 120.000 3.000
PD6 C9 C15 C17 120.000 3.000
PD6 C18 C15 C17 120.000 3.000
PD6 C15 C18 H18 120.000 3.000
PD6 C15 C18 C21 120.000 3.000
PD6 H18 C18 C21 120.000 3.000
PD6 C18 C21 H21 120.000 3.000
PD6 C18 C21 C22 120.000 3.000
PD6 H21 C21 C22 120.000 3.000
PD6 C21 C22 H22 120.000 3.000
PD6 C21 C22 C20 120.000 3.000
PD6 H22 C22 C20 120.000 3.000
PD6 C22 C20 H20 120.000 3.000
PD6 C22 C20 C17 120.000 3.000
PD6 H20 C20 C17 120.000 3.000
PD6 C20 C17 H17 120.000 3.000
PD6 C20 C17 C15 120.000 3.000
PD6 H17 C17 C15 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
PD6 CONST_1 O13 C6 C12 C7 180.000 0.000 0
PD6 CONST_2 C6 C12 C7 N3 0.000 0.000 0
PD6 CONST_3 O13 C6 C2 C5 0.000 0.000 0
PD6 CONST_4 C6 C2 C1 N3 0.000 0.000 0
PD6 CONST_5 C2 C1 N3 C8 180.000 0.000 0
PD6 CONST_6 C1 N3 C7 C12 0.000 0.000 0
PD6 var_1 C1 N3 C8 C14 95.108 20.000 1
PD6 var_2 N3 C8 C14 C16 -56.109 20.000 3
PD6 var_3 C8 C14 C16 C19 -179.516 20.000 3
PD6 var_4 C14 C16 C19 H19 83.388 20.000 3
PD6 CONST_7 C6 C2 C5 N10 180.000 0.000 0
PD6 CONST_8 C2 C5 N11 HN11 38.544 0.000 0
PD6 CONST_9 C2 C5 N10 C9 0.000 0.000 0
PD6 CONST_10 C5 N10 C9 C15 180.000 0.000 0
PD6 CONST_11 N10 C9 C4 C1 0.000 0.000 0
PD6 CONST_12 C9 C4 C1 C2 0.000 0.000 0
PD6 CONST_13 N10 C9 C15 C18 180.000 0.000 0
PD6 CONST_14 C9 C15 C17 C20 180.000 0.000 0
PD6 CONST_15 C9 C15 C18 C21 180.000 0.000 0
PD6 CONST_16 C15 C18 C21 C22 0.000 0.000 0
PD6 CONST_17 C18 C21 C22 C20 0.000 0.000 0
PD6 CONST_18 C21 C22 C20 C17 0.000 0.000 0
PD6 CONST_19 C22 C20 C17 C15 0.000 0.000 0
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
PD6 plan-1 N3 0.020
PD6 plan-1 C7 0.020
PD6 plan-1 C8 0.020
PD6 plan-1 C1 0.020
PD6 plan-1 C6 0.020
PD6 plan-1 C12 0.020
PD6 plan-1 C2 0.020
PD6 plan-1 O13 0.020
PD6 plan-1 H7 0.020
PD6 plan-1 C4 0.020
PD6 plan-1 C5 0.020
PD6 plan-1 H12 0.020
PD6 plan-1 C9 0.020
PD6 plan-1 N10 0.020
PD6 plan-1 H4 0.020
PD6 plan-1 N11 0.020
PD6 plan-1 C15 0.020
PD6 plan-1 HN1A 0.020
PD6 plan-1 HN11 0.020
PD6 plan-2 C15 0.020
PD6 plan-2 C17 0.020
PD6 plan-2 C9 0.020
PD6 plan-2 C18 0.020
PD6 plan-2 C20 0.020
PD6 plan-2 C21 0.020
PD6 plan-2 C22 0.020
PD6 plan-2 H17 0.020
PD6 plan-2 H20 0.020
PD6 plan-2 H21 0.020
PD6 plan-2 H22 0.020
PD6 plan-2 H18 0.020
PD6 plan-3 N11 0.020
PD6 plan-3 C5 0.020
PD6 plan-3 HN11 0.020
PD6 plan-3 HN1A 0.020
# ------------------------------------------------------
|
