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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
HTJ HTJ '6-phenyl-1-(pyridin-4-ylmethyl)-1H-p' non-polymer 38 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HTJ
#
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
HTJ O20 O OC -0.500 0.000 0.000 0.000
HTJ C18 C C 0.000 -0.769 0.980 0.114
HTJ O19 O OC -0.500 -0.303 2.116 0.355
HTJ C16 C CR6 0.000 -2.228 0.795 -0.035
HTJ C15 C CR16 0.000 -2.768 -0.457 -0.301
HTJ H15 H H 0.000 -2.123 -1.321 -0.404
HTJ C14 C CR6 0.000 -4.154 -0.589 -0.435
HTJ C21 C CR6 0.000 -4.730 -1.926 -0.720
HTJ C26 C CR16 0.000 -3.896 -3.033 -0.858
HTJ H26 H H 0.000 -2.823 -2.920 -0.762
HTJ C25 C CR16 0.000 -4.439 -4.275 -1.118
HTJ H25 H H 0.000 -3.792 -5.138 -1.217
HTJ C24 C CR16 0.000 -5.808 -4.420 -1.251
HTJ H24 H H 0.000 -6.230 -5.396 -1.457
HTJ C23 C CR16 0.000 -6.641 -3.323 -1.122
HTJ H23 H H 0.000 -7.712 -3.442 -1.229
HTJ C22 C CR16 0.000 -6.109 -2.077 -0.856
HTJ H22 H H 0.000 -6.762 -1.219 -0.754
HTJ N13 N NRD6 0.000 -4.961 0.451 -0.313
HTJ C9 C CR56 0.000 -4.501 1.667 -0.059
HTJ C10 C CR56 0.000 -3.117 1.889 0.091
HTJ C11 C CR15 0.000 -2.943 3.263 0.351
HTJ H11 H H 0.000 -1.994 3.759 0.519
HTJ N12 N NRD5 0.000 -4.111 3.838 0.355
HTJ N8 N NR5 0.000 -5.108 2.885 0.111
HTJ C7 C CH2 0.000 -6.548 3.145 0.042
HTJ H7 H H 0.000 -7.013 2.437 -0.647
HTJ H7A H H 0.000 -6.718 4.163 -0.314
HTJ C3 C CR6 0.000 -7.153 2.984 1.413
HTJ C2 C CR16 0.000 -7.240 4.062 2.281
HTJ H2 H H 0.000 -6.873 5.037 1.985
HTJ C4 C CR16 0.000 -7.636 1.755 1.836
HTJ H4 H H 0.000 -7.584 0.891 1.185
HTJ C5 C CR16 0.000 -8.185 1.647 3.100
HTJ H5 H H 0.000 -8.565 0.690 3.438
HTJ N6 N NRD6 0.000 -8.252 2.693 3.899
HTJ C1 C CR16 0.000 -7.802 3.876 3.530
HTJ H1 H H 0.000 -7.874 4.713 4.215
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
HTJ O20 n/a C18 START
HTJ C18 O20 C16 .
HTJ O19 C18 . .
HTJ C16 C18 C10 .
HTJ C15 C16 C14 .
HTJ H15 C15 . .
HTJ C14 C15 N13 .
HTJ C21 C14 C26 .
HTJ C26 C21 C25 .
HTJ H26 C26 . .
HTJ C25 C26 C24 .
HTJ H25 C25 . .
HTJ C24 C25 C23 .
HTJ H24 C24 . .
HTJ C23 C24 C22 .
HTJ H23 C23 . .
HTJ C22 C23 H22 .
HTJ H22 C22 . .
HTJ N13 C14 C9 .
HTJ C9 N13 . .
HTJ C10 C16 C11 .
HTJ C11 C10 N12 .
HTJ H11 C11 . .
HTJ N12 C11 N8 .
HTJ N8 N12 C7 .
HTJ C7 N8 C3 .
HTJ H7 C7 . .
HTJ H7A C7 . .
HTJ C3 C7 C4 .
HTJ C2 C3 H2 .
HTJ H2 C2 . .
HTJ C4 C3 C5 .
HTJ H4 C4 . .
HTJ C5 C4 N6 .
HTJ H5 C5 . .
HTJ N6 C5 C1 .
HTJ C1 N6 H1 .
HTJ H1 C1 . END
HTJ C1 C2 . ADD
HTJ N8 C9 . ADD
HTJ C9 C10 . ADD
HTJ C21 C22 . 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
HTJ C1 C2 double 1.390 0.020
HTJ C1 N6 single 1.337 0.020
HTJ H1 C1 single 1.083 0.020
HTJ C2 C3 single 1.390 0.020
HTJ H2 C2 single 1.083 0.020
HTJ C3 C7 single 1.511 0.020
HTJ C4 C3 double 1.390 0.020
HTJ C5 C4 single 1.390 0.020
HTJ H4 C4 single 1.083 0.020
HTJ N6 C5 double 1.337 0.020
HTJ H5 C5 single 1.083 0.020
HTJ C7 N8 single 1.462 0.020
HTJ H7 C7 single 1.092 0.020
HTJ H7A C7 single 1.092 0.020
HTJ N8 C9 single 1.337 0.020
HTJ N8 N12 single 1.402 0.020
HTJ C9 C10 double 1.490 0.020
HTJ C9 N13 single 1.355 0.020
HTJ C10 C16 single 1.490 0.020
HTJ C11 C10 single 1.440 0.020
HTJ N12 C11 double 1.350 0.020
HTJ H11 C11 single 1.083 0.020
HTJ N13 C14 double 1.350 0.020
HTJ C14 C15 single 1.390 0.020
HTJ C21 C14 single 1.487 0.020
HTJ C15 C16 double 1.390 0.020
HTJ H15 C15 single 1.083 0.020
HTJ C16 C18 single 1.500 0.020
HTJ O19 C18 deloc 1.250 0.020
HTJ C18 O20 deloc 1.250 0.020
HTJ C26 C21 double 1.390 0.020
HTJ C21 C22 single 1.390 0.020
HTJ C22 C23 double 1.390 0.020
HTJ H22 C22 single 1.083 0.020
HTJ C23 C24 single 1.390 0.020
HTJ H23 C23 single 1.083 0.020
HTJ C24 C25 double 1.390 0.020
HTJ H24 C24 single 1.083 0.020
HTJ C25 C26 single 1.390 0.020
HTJ H25 C25 single 1.083 0.020
HTJ H26 C26 single 1.083 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
HTJ O20 C18 O19 123.000 3.000
HTJ O20 C18 C16 120.000 3.000
HTJ O19 C18 C16 120.000 3.000
HTJ C18 C16 C15 120.000 3.000
HTJ C18 C16 C10 120.000 3.000
HTJ C15 C16 C10 120.000 3.000
HTJ C16 C15 H15 120.000 3.000
HTJ C16 C15 C14 120.000 3.000
HTJ H15 C15 C14 120.000 3.000
HTJ C15 C14 C21 120.000 3.000
HTJ C15 C14 N13 120.000 3.000
HTJ C21 C14 N13 120.000 3.000
HTJ C14 C21 C26 120.000 3.000
HTJ C14 C21 C22 120.000 3.000
HTJ C26 C21 C22 120.000 3.000
HTJ C21 C26 H26 120.000 3.000
HTJ C21 C26 C25 120.000 3.000
HTJ H26 C26 C25 120.000 3.000
HTJ C26 C25 H25 120.000 3.000
HTJ C26 C25 C24 120.000 3.000
HTJ H25 C25 C24 120.000 3.000
HTJ C25 C24 H24 120.000 3.000
HTJ C25 C24 C23 120.000 3.000
HTJ H24 C24 C23 120.000 3.000
HTJ C24 C23 H23 120.000 3.000
HTJ C24 C23 C22 120.000 3.000
HTJ H23 C23 C22 120.000 3.000
HTJ C23 C22 H22 120.000 3.000
HTJ C23 C22 C21 120.000 3.000
HTJ H22 C22 C21 120.000 3.000
HTJ C14 N13 C9 120.000 3.000
HTJ N13 C9 N8 132.000 3.000
HTJ N13 C9 C10 120.000 3.000
HTJ N8 C9 C10 108.000 3.000
HTJ C16 C10 C11 132.000 3.000
HTJ C16 C10 C9 120.000 3.000
HTJ C11 C10 C9 120.000 3.000
HTJ C10 C11 H11 108.000 3.000
HTJ C10 C11 N12 108.000 3.000
HTJ H11 C11 N12 126.000 3.000
HTJ C11 N12 N8 108.000 3.000
HTJ N12 N8 C7 108.000 3.000
HTJ N12 N8 C9 108.000 3.000
HTJ C7 N8 C9 126.000 3.000
HTJ N8 C7 H7 109.500 3.000
HTJ N8 C7 H7A 109.500 3.000
HTJ N8 C7 C3 109.500 3.000
HTJ H7 C7 H7A 107.900 3.000
HTJ H7 C7 C3 109.470 3.000
HTJ H7A C7 C3 109.470 3.000
HTJ C7 C3 C2 120.000 3.000
HTJ C7 C3 C4 120.000 3.000
HTJ C2 C3 C4 120.000 3.000
HTJ C3 C2 H2 120.000 3.000
HTJ C3 C2 C1 120.000 3.000
HTJ H2 C2 C1 120.000 3.000
HTJ C3 C4 H4 120.000 3.000
HTJ C3 C4 C5 120.000 3.000
HTJ H4 C4 C5 120.000 3.000
HTJ C4 C5 H5 120.000 3.000
HTJ C4 C5 N6 120.000 3.000
HTJ H5 C5 N6 120.000 3.000
HTJ C5 N6 C1 120.000 3.000
HTJ N6 C1 H1 120.000 3.000
HTJ N6 C1 C2 120.000 3.000
HTJ H1 C1 C2 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
HTJ var_1 O20 C18 C16 C10 179.975 20.000 1
HTJ CONST_1 C18 C16 C15 C14 180.000 0.000 0
HTJ CONST_2 C16 C15 C14 N13 0.000 0.000 0
HTJ CONST_3 C15 C14 C21 C26 0.000 0.000 0
HTJ CONST_4 C14 C21 C22 C23 180.000 0.000 0
HTJ CONST_5 C14 C21 C26 C25 180.000 0.000 0
HTJ CONST_6 C21 C26 C25 C24 0.000 0.000 0
HTJ CONST_7 C26 C25 C24 C23 0.000 0.000 0
HTJ CONST_8 C25 C24 C23 C22 0.000 0.000 0
HTJ CONST_9 C24 C23 C22 C21 0.000 0.000 0
HTJ CONST_10 C15 C14 N13 C9 0.000 0.000 0
HTJ CONST_11 C14 N13 C9 N8 180.000 0.000 0
HTJ CONST_12 N13 C9 C10 C16 0.000 0.000 0
HTJ CONST_13 C18 C16 C10 C11 0.000 0.000 0
HTJ CONST_14 C16 C10 C11 N12 180.000 0.000 0
HTJ CONST_15 C10 C11 N12 N8 0.000 0.000 0
HTJ CONST_16 C11 N12 N8 C7 180.000 0.000 0
HTJ CONST_17 N12 N8 C9 N13 180.000 0.000 0
HTJ var_2 N12 N8 C7 C3 -90.277 20.000 1
HTJ var_3 N8 C7 C3 C4 -90.051 20.000 2
HTJ CONST_18 C7 C3 C2 C1 180.000 0.000 0
HTJ CONST_19 C7 C3 C4 C5 180.000 0.000 0
HTJ CONST_20 C3 C4 C5 N6 0.000 0.000 0
HTJ CONST_21 C4 C5 N6 C1 0.000 0.000 0
HTJ CONST_22 C5 N6 C1 C2 0.000 0.000 0
HTJ CONST_23 N6 C1 C2 C3 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
HTJ plan-1 C1 0.020
HTJ plan-1 C2 0.020
HTJ plan-1 N6 0.020
HTJ plan-1 H1 0.020
HTJ plan-1 C3 0.020
HTJ plan-1 C4 0.020
HTJ plan-1 C5 0.020
HTJ plan-1 H2 0.020
HTJ plan-1 C7 0.020
HTJ plan-1 H4 0.020
HTJ plan-1 H5 0.020
HTJ plan-2 N8 0.020
HTJ plan-2 C7 0.020
HTJ plan-2 C9 0.020
HTJ plan-2 N12 0.020
HTJ plan-2 C11 0.020
HTJ plan-2 C10 0.020
HTJ plan-2 N13 0.020
HTJ plan-2 C14 0.020
HTJ plan-2 C15 0.020
HTJ plan-2 C16 0.020
HTJ plan-2 H11 0.020
HTJ plan-2 C21 0.020
HTJ plan-2 H15 0.020
HTJ plan-2 C18 0.020
HTJ plan-3 C18 0.020
HTJ plan-3 C16 0.020
HTJ plan-3 O19 0.020
HTJ plan-3 O20 0.020
HTJ plan-4 C21 0.020
HTJ plan-4 C14 0.020
HTJ plan-4 C22 0.020
HTJ plan-4 C26 0.020
HTJ plan-4 C23 0.020
HTJ plan-4 C24 0.020
HTJ plan-4 C25 0.020
HTJ plan-4 H22 0.020
HTJ plan-4 H23 0.020
HTJ plan-4 H24 0.020
HTJ plan-4 H25 0.020
HTJ plan-4 H26 0.020
# ------------------------------------------------------
|
