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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
797 797 '3-(6-HYDROXY-NAPHTHALEN-2-YL)-BENZO[' non-polymer 32 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_797
#
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
797 O30 O OH1 0.000 0.000 0.000 0.000
797 H30 H H 0.000 0.353 0.230 0.870
797 C25 C CR6 0.000 -1.337 -0.219 0.098
797 C24 C CR16 0.000 -2.226 0.839 -0.077
797 H24 H H 0.000 -1.846 1.830 -0.292
797 C23 C CR16 0.000 -3.573 0.634 0.020
797 H23 H H 0.000 -4.259 1.461 -0.117
797 C19 C CR56 0.000 -4.064 -0.643 0.295
797 C26 C CR16 0.000 -1.808 -1.492 0.367
797 H26 H H 0.000 -1.112 -2.312 0.494
797 C20 C CR56 0.000 -3.174 -1.715 0.474
797 O21 O O2 0.000 -3.915 -2.813 0.723
797 N22 N NRD5 0.000 -5.286 -2.471 0.711
797 C18 C CR5 0.000 -5.418 -1.195 0.462
797 C1 C CR6 0.000 -6.692 -0.445 0.364
797 C6 C CR16 0.000 -6.781 0.849 0.905
797 H6 H H 0.000 -5.917 1.287 1.389
797 C5 C CR16 0.000 -7.937 1.557 0.828
797 H5 H H 0.000 -7.991 2.553 1.250
797 C4 C CR66 0.000 -9.066 0.996 0.201
797 C13 C CR16 0.000 -10.271 1.710 0.110
797 H13 H H 0.000 -10.347 2.707 0.526
797 C12 C CR6 0.000 -11.357 1.134 -0.510
797 O17 O OH1 0.000 -12.524 1.823 -0.599
797 H17 H H 0.000 -12.532 2.338 -1.417
797 C11 C CR16 0.000 -11.271 -0.154 -1.050
797 H11 H H 0.000 -12.136 -0.589 -1.534
797 C10 C CR16 0.000 -10.115 -0.866 -0.975
797 H10 H H 0.000 -10.064 -1.862 -1.398
797 C3 C CR66 0.000 -8.987 -0.309 -0.349
797 C2 C CR16 0.000 -7.781 -1.022 -0.263
797 H2 H H 0.000 -7.704 -2.016 -0.685
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
797 O30 n/a C25 START
797 H30 O30 . .
797 C25 O30 C26 .
797 C24 C25 C23 .
797 H24 C24 . .
797 C23 C24 C19 .
797 H23 C23 . .
797 C19 C23 . .
797 C26 C25 C20 .
797 H26 C26 . .
797 C20 C26 O21 .
797 O21 C20 N22 .
797 N22 O21 C18 .
797 C18 N22 C1 .
797 C1 C18 C6 .
797 C6 C1 C5 .
797 H6 C6 . .
797 C5 C6 C4 .
797 H5 C5 . .
797 C4 C5 C13 .
797 C13 C4 C12 .
797 H13 C13 . .
797 C12 C13 C11 .
797 O17 C12 H17 .
797 H17 O17 . .
797 C11 C12 C10 .
797 H11 C11 . .
797 C10 C11 C3 .
797 H10 C10 . .
797 C3 C10 C2 .
797 C2 C3 H2 .
797 H2 C2 . END
797 C1 C2 . ADD
797 C3 C4 . ADD
797 C18 C19 . ADD
797 C19 C20 . 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
797 C1 C2 double 1.390 0.020
797 C6 C1 single 1.390 0.020
797 C1 C18 single 1.490 0.020
797 C2 C3 single 1.390 0.020
797 H2 C2 single 1.083 0.020
797 C3 C4 double 1.490 0.020
797 C3 C10 single 1.390 0.020
797 C4 C5 single 1.390 0.020
797 C13 C4 single 1.390 0.020
797 C5 C6 double 1.390 0.020
797 H5 C5 single 1.083 0.020
797 H6 C6 single 1.083 0.020
797 C10 C11 double 1.390 0.020
797 H10 C10 single 1.083 0.020
797 C11 C12 single 1.390 0.020
797 H11 C11 single 1.083 0.020
797 C12 C13 double 1.390 0.020
797 O17 C12 single 1.362 0.020
797 H13 C13 single 1.083 0.020
797 H17 O17 single 0.967 0.020
797 C18 C19 single 1.490 0.020
797 C18 N22 double 1.350 0.020
797 C19 C20 double 1.490 0.020
797 C19 C23 single 1.390 0.020
797 O21 C20 single 1.329 0.020
797 C20 C26 single 1.390 0.020
797 N22 O21 single 1.337 0.020
797 C23 C24 double 1.390 0.020
797 H23 C23 single 1.083 0.020
797 C24 C25 single 1.390 0.020
797 H24 C24 single 1.083 0.020
797 C26 C25 double 1.390 0.020
797 C25 O30 single 1.362 0.020
797 H26 C26 single 1.083 0.020
797 H30 O30 single 0.967 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
797 H30 O30 C25 109.470 3.000
797 O30 C25 C24 120.000 3.000
797 O30 C25 C26 120.000 3.000
797 C24 C25 C26 120.000 3.000
797 C25 C24 H24 120.000 3.000
797 C25 C24 C23 120.000 3.000
797 H24 C24 C23 120.000 3.000
797 C24 C23 H23 120.000 3.000
797 C24 C23 C19 120.000 3.000
797 H23 C23 C19 120.000 3.000
797 C23 C19 C18 126.000 3.000
797 C23 C19 C20 120.000 3.000
797 C18 C19 C20 108.000 3.000
797 C25 C26 H26 120.000 3.000
797 C25 C26 C20 120.000 3.000
797 H26 C26 C20 120.000 3.000
797 C26 C20 O21 120.000 3.000
797 C26 C20 C19 120.000 3.000
797 O21 C20 C19 120.000 3.000
797 C20 O21 N22 120.000 3.000
797 O21 N22 C18 108.000 3.000
797 N22 C18 C1 126.000 3.000
797 N22 C18 C19 108.000 3.000
797 C1 C18 C19 126.000 3.000
797 C18 C1 C6 120.000 3.000
797 C18 C1 C2 120.000 3.000
797 C6 C1 C2 120.000 3.000
797 C1 C6 H6 120.000 3.000
797 C1 C6 C5 120.000 3.000
797 H6 C6 C5 120.000 3.000
797 C6 C5 H5 120.000 3.000
797 C6 C5 C4 120.000 3.000
797 H5 C5 C4 120.000 3.000
797 C5 C4 C13 120.000 3.000
797 C5 C4 C3 120.000 3.000
797 C13 C4 C3 120.000 3.000
797 C4 C13 H13 120.000 3.000
797 C4 C13 C12 120.000 3.000
797 H13 C13 C12 120.000 3.000
797 C13 C12 O17 120.000 3.000
797 C13 C12 C11 120.000 3.000
797 O17 C12 C11 120.000 3.000
797 C12 O17 H17 109.470 3.000
797 C12 C11 H11 120.000 3.000
797 C12 C11 C10 120.000 3.000
797 H11 C11 C10 120.000 3.000
797 C11 C10 H10 120.000 3.000
797 C11 C10 C3 120.000 3.000
797 H10 C10 C3 120.000 3.000
797 C10 C3 C2 120.000 3.000
797 C10 C3 C4 120.000 3.000
797 C2 C3 C4 120.000 3.000
797 C3 C2 H2 120.000 3.000
797 C3 C2 C1 120.000 3.000
797 H2 C2 C1 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
797 var_1 H30 O30 C25 C26 -90.204 20.000 1
797 CONST_1 O30 C25 C24 C23 180.000 0.000 0
797 CONST_2 C25 C24 C23 C19 0.000 0.000 0
797 CONST_3 C24 C23 C19 C18 180.000 0.000 0
797 CONST_4 C23 C19 C20 C26 0.000 0.000 0
797 CONST_5 O30 C25 C26 C20 180.000 0.000 0
797 CONST_6 C25 C26 C20 O21 180.000 0.000 0
797 CONST_7 C26 C20 O21 N22 180.000 0.000 0
797 CONST_8 C20 O21 N22 C18 0.000 0.000 0
797 CONST_9 O21 N22 C18 C1 180.000 0.000 0
797 CONST_10 N22 C18 C19 C23 180.000 0.000 0
797 var_2 N22 C18 C1 C6 140.295 20.000 1
797 CONST_11 C18 C1 C2 C3 180.000 0.000 0
797 CONST_12 C18 C1 C6 C5 180.000 0.000 0
797 CONST_13 C1 C6 C5 C4 0.000 0.000 0
797 CONST_14 C6 C5 C4 C13 180.000 0.000 0
797 CONST_15 C5 C4 C13 C12 180.000 0.000 0
797 CONST_16 C4 C13 C12 C11 0.000 0.000 0
797 var_3 C13 C12 O17 H17 89.977 20.000 1
797 CONST_17 C13 C12 C11 C10 0.000 0.000 0
797 CONST_18 C12 C11 C10 C3 0.000 0.000 0
797 CONST_19 C11 C10 C3 C2 180.000 0.000 0
797 CONST_20 C10 C3 C4 C5 180.000 0.000 0
797 CONST_21 C10 C3 C2 C1 180.000 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
797 plan-1 C1 0.020
797 plan-1 C2 0.020
797 plan-1 C6 0.020
797 plan-1 C18 0.020
797 plan-1 C5 0.020
797 plan-1 C3 0.020
797 plan-1 H2 0.020
797 plan-1 C4 0.020
797 plan-1 C10 0.020
797 plan-1 C11 0.020
797 plan-1 C12 0.020
797 plan-1 C13 0.020
797 plan-1 H5 0.020
797 plan-1 H6 0.020
797 plan-1 H10 0.020
797 plan-1 H11 0.020
797 plan-1 O17 0.020
797 plan-1 H13 0.020
797 plan-2 C18 0.020
797 plan-2 C1 0.020
797 plan-2 C19 0.020
797 plan-2 N22 0.020
797 plan-2 O21 0.020
797 plan-2 C20 0.020
797 plan-2 C23 0.020
797 plan-2 C24 0.020
797 plan-2 C25 0.020
797 plan-2 C26 0.020
797 plan-2 H23 0.020
797 plan-2 H24 0.020
797 plan-2 O30 0.020
797 plan-2 H26 0.020
# ------------------------------------------------------
|
