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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
KTP KTP '(2-NAPHTHALEN-2-YL-1-NAPHTHALEN-1-YL' non-polymer 44 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KTP
#
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
KTP O2 O O 0.000 0.000 0.000 0.000
KTP C2 C C 0.000 -1.115 -0.387 -0.277
KTP C1 C CH1 0.000 -2.130 -0.605 0.814
KTP HC1 H H 0.000 -2.725 -1.501 0.586
KTP C14 C CR6 0.000 -1.421 -0.796 2.129
KTP C15 C CR66 0.000 -0.997 -2.074 2.525
KTP C20 C CR66 0.000 -0.327 -2.233 3.764
KTP C19 C CR16 0.000 0.102 -3.512 4.157
KTP HC19 H H 0.000 0.613 -3.648 5.102
KTP C18 C CR16 0.000 -0.127 -4.579 3.343
KTP HC18 H H 0.000 0.204 -5.563 3.649
KTP C17 C CR16 0.000 -0.782 -4.422 2.122
KTP HC17 H H 0.000 -0.952 -5.288 1.493
KTP C16 C CR16 0.000 -1.211 -3.198 1.709
KTP HC16 H H 0.000 -1.714 -3.091 0.756
KTP C21 C CR16 0.000 -0.108 -1.108 4.576
KTP HC21 H H 0.000 0.399 -1.215 5.527
KTP C22 C CR16 0.000 -0.537 0.115 4.163
KTP HC22 H H 0.000 -0.366 0.980 4.792
KTP C13 C CR16 0.000 -1.192 0.271 2.943
KTP HC13 H H 0.000 -1.523 1.256 2.638
KTP P1 P P 0.000 -3.231 0.844 0.921
KTP O3 O OH1 0.000 -4.214 0.679 2.184
KTP HO3 H H 0.000 -3.847 0.599 3.075
KTP O4 O OH1 0.000 -4.104 0.955 -0.427
KTP HO4 H H 0.000 -3.663 1.060 -1.282
KTP O1 O O 0.000 -2.418 2.069 1.085
KTP C3 C CR6 0.000 -1.478 -0.638 -1.680
KTP C12 C CR16 0.000 -2.727 -1.210 -1.989
KTP HC12 H H 0.000 -3.412 -1.461 -1.188
KTP C11 C CR16 0.000 -3.083 -1.452 -3.274
KTP HC11 H H 0.000 -4.047 -1.892 -3.495
KTP C10 C CR66 0.000 -2.200 -1.131 -4.323
KTP C5 C CR66 0.000 -0.939 -0.554 -4.027
KTP C4 C CR16 0.000 -0.588 -0.305 -2.693
KTP HC4 H H 0.000 0.369 0.142 -2.454
KTP C9 C CR16 0.000 -2.548 -1.373 -5.661
KTP HC9 H H 0.000 -3.507 -1.814 -5.902
KTP C8 C CR16 0.000 -1.674 -1.050 -6.655
KTP HC8 H H 0.000 -1.947 -1.237 -7.687
KTP C7 C CR16 0.000 -0.435 -0.485 -6.365
KTP HC7 H H 0.000 0.242 -0.241 -7.174
KTP C6 C CR16 0.000 -0.063 -0.237 -5.080
KTP HC6 H H 0.000 0.904 0.204 -4.870
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
KTP O2 n/a C2 START
KTP C2 O2 C3 .
KTP C1 C2 P1 .
KTP HC1 C1 . .
KTP C14 C1 C15 .
KTP C15 C14 C20 .
KTP C20 C15 C21 .
KTP C19 C20 C18 .
KTP HC19 C19 . .
KTP C18 C19 C17 .
KTP HC18 C18 . .
KTP C17 C18 C16 .
KTP HC17 C17 . .
KTP C16 C17 HC16 .
KTP HC16 C16 . .
KTP C21 C20 C22 .
KTP HC21 C21 . .
KTP C22 C21 C13 .
KTP HC22 C22 . .
KTP C13 C22 HC13 .
KTP HC13 C13 . .
KTP P1 C1 O1 .
KTP O3 P1 HO3 .
KTP HO3 O3 . .
KTP O4 P1 HO4 .
KTP HO4 O4 . .
KTP O1 P1 . .
KTP C3 C2 C12 .
KTP C12 C3 C11 .
KTP HC12 C12 . .
KTP C11 C12 C10 .
KTP HC11 C11 . .
KTP C10 C11 C9 .
KTP C5 C10 C4 .
KTP C4 C5 HC4 .
KTP HC4 C4 . .
KTP C9 C10 C8 .
KTP HC9 C9 . .
KTP C8 C9 C7 .
KTP HC8 C8 . .
KTP C7 C8 C6 .
KTP HC7 C7 . .
KTP C6 C7 HC6 .
KTP HC6 C6 . END
KTP C3 C4 . ADD
KTP C5 C6 . ADD
KTP C13 C14 . ADD
KTP C15 C16 . 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
KTP O1 P1 double 1.480 0.020
KTP P1 C1 single 1.815 0.020
KTP O3 P1 single 1.610 0.020
KTP O4 P1 single 1.610 0.020
KTP C2 O2 double 1.220 0.020
KTP C1 C2 single 1.500 0.020
KTP C14 C1 single 1.480 0.020
KTP HC1 C1 single 1.099 0.020
KTP C3 C2 single 1.500 0.020
KTP HO3 O3 single 0.967 0.020
KTP HO4 O4 single 0.967 0.020
KTP C3 C4 double 1.390 0.020
KTP C12 C3 single 1.390 0.020
KTP C4 C5 single 1.390 0.020
KTP HC4 C4 single 1.083 0.020
KTP C5 C6 double 1.390 0.020
KTP C5 C10 single 1.490 0.020
KTP C6 C7 single 1.390 0.020
KTP HC6 C6 single 1.083 0.020
KTP C7 C8 double 1.390 0.020
KTP HC7 C7 single 1.083 0.020
KTP C8 C9 single 1.390 0.020
KTP HC8 C8 single 1.083 0.020
KTP C9 C10 double 1.390 0.020
KTP HC9 C9 single 1.083 0.020
KTP C10 C11 single 1.390 0.020
KTP C11 C12 double 1.390 0.020
KTP HC11 C11 single 1.083 0.020
KTP HC12 C12 single 1.083 0.020
KTP C13 C14 double 1.390 0.020
KTP C13 C22 single 1.390 0.020
KTP HC13 C13 single 1.083 0.020
KTP C15 C14 single 1.490 0.020
KTP C15 C16 double 1.390 0.020
KTP C20 C15 single 1.490 0.020
KTP C16 C17 single 1.390 0.020
KTP HC16 C16 single 1.083 0.020
KTP C17 C18 double 1.390 0.020
KTP HC17 C17 single 1.083 0.020
KTP C18 C19 single 1.390 0.020
KTP HC18 C18 single 1.083 0.020
KTP C19 C20 double 1.390 0.020
KTP HC19 C19 single 1.083 0.020
KTP C21 C20 single 1.390 0.020
KTP C22 C21 double 1.390 0.020
KTP HC21 C21 single 1.083 0.020
KTP HC22 C22 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
KTP O2 C2 C1 120.500 3.000
KTP O2 C2 C3 120.500 3.000
KTP C1 C2 C3 120.000 3.000
KTP C2 C1 HC1 108.810 3.000
KTP C2 C1 C14 109.500 3.000
KTP C2 C1 P1 109.500 3.000
KTP HC1 C1 C14 109.470 3.000
KTP HC1 C1 P1 109.500 3.000
KTP C14 C1 P1 109.500 3.000
KTP C1 C14 C15 120.000 3.000
KTP C1 C14 C13 120.000 3.000
KTP C15 C14 C13 120.000 3.000
KTP C14 C15 C20 120.000 3.000
KTP C14 C15 C16 120.000 3.000
KTP C20 C15 C16 120.000 3.000
KTP C15 C20 C19 120.000 3.000
KTP C15 C20 C21 120.000 3.000
KTP C19 C20 C21 120.000 3.000
KTP C20 C19 HC19 120.000 3.000
KTP C20 C19 C18 120.000 3.000
KTP HC19 C19 C18 120.000 3.000
KTP C19 C18 HC18 120.000 3.000
KTP C19 C18 C17 120.000 3.000
KTP HC18 C18 C17 120.000 3.000
KTP C18 C17 HC17 120.000 3.000
KTP C18 C17 C16 120.000 3.000
KTP HC17 C17 C16 120.000 3.000
KTP C17 C16 HC16 120.000 3.000
KTP C17 C16 C15 120.000 3.000
KTP HC16 C16 C15 120.000 3.000
KTP C20 C21 HC21 120.000 3.000
KTP C20 C21 C22 120.000 3.000
KTP HC21 C21 C22 120.000 3.000
KTP C21 C22 HC22 120.000 3.000
KTP C21 C22 C13 120.000 3.000
KTP HC22 C22 C13 120.000 3.000
KTP C22 C13 HC13 120.000 3.000
KTP C22 C13 C14 120.000 3.000
KTP HC13 C13 C14 120.000 3.000
KTP C1 P1 O4 109.500 3.000
KTP C1 P1 O3 109.500 3.000
KTP C1 P1 O1 109.500 3.000
KTP O4 P1 O3 109.500 3.000
KTP O4 P1 O1 109.500 3.000
KTP O3 P1 O1 109.500 3.000
KTP P1 O4 HO4 120.000 3.000
KTP P1 O3 HO3 120.000 3.000
KTP C2 C3 C12 120.000 3.000
KTP C2 C3 C4 120.000 3.000
KTP C12 C3 C4 120.000 3.000
KTP C3 C12 HC12 120.000 3.000
KTP C3 C12 C11 120.000 3.000
KTP HC12 C12 C11 120.000 3.000
KTP C12 C11 HC11 120.000 3.000
KTP C12 C11 C10 120.000 3.000
KTP HC11 C11 C10 120.000 3.000
KTP C11 C10 C5 120.000 3.000
KTP C11 C10 C9 120.000 3.000
KTP C5 C10 C9 120.000 3.000
KTP C10 C5 C4 120.000 3.000
KTP C10 C5 C6 120.000 3.000
KTP C4 C5 C6 120.000 3.000
KTP C5 C4 HC4 120.000 3.000
KTP C5 C4 C3 120.000 3.000
KTP HC4 C4 C3 120.000 3.000
KTP C10 C9 HC9 120.000 3.000
KTP C10 C9 C8 120.000 3.000
KTP HC9 C9 C8 120.000 3.000
KTP C9 C8 HC8 120.000 3.000
KTP C9 C8 C7 120.000 3.000
KTP HC8 C8 C7 120.000 3.000
KTP C8 C7 HC7 120.000 3.000
KTP C8 C7 C6 120.000 3.000
KTP HC7 C7 C6 120.000 3.000
KTP C7 C6 HC6 120.000 3.000
KTP C7 C6 C5 120.000 3.000
KTP HC6 C6 C5 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
KTP var_1 O2 C2 C1 P1 98.542 20.000 3
KTP var_2 C2 C1 C14 C15 -87.574 20.000 1
KTP CONST_1 C1 C14 C15 C20 180.000 0.000 0
KTP CONST_2 C14 C15 C16 C17 180.000 0.000 0
KTP CONST_3 C14 C15 C20 C21 0.000 0.000 0
KTP CONST_4 C15 C20 C19 C18 0.000 0.000 0
KTP CONST_5 C20 C19 C18 C17 0.000 0.000 0
KTP CONST_6 C19 C18 C17 C16 0.000 0.000 0
KTP CONST_7 C18 C17 C16 C15 0.000 0.000 0
KTP CONST_8 C15 C20 C21 C22 0.000 0.000 0
KTP CONST_9 C20 C21 C22 C13 0.000 0.000 0
KTP CONST_10 C21 C22 C13 C14 0.000 0.000 0
KTP CONST_11 C22 C13 C14 C1 180.000 0.000 0
KTP var_3 C2 C1 P1 O1 -54.068 20.000 1
KTP var_4 C1 P1 O4 HO4 -60.055 20.000 1
KTP var_5 C1 P1 O3 HO3 60.072 20.000 1
KTP var_6 O2 C2 C3 C12 173.768 20.000 1
KTP CONST_12 C2 C3 C4 C5 180.000 0.000 0
KTP CONST_13 C2 C3 C12 C11 180.000 0.000 0
KTP CONST_14 C3 C12 C11 C10 0.000 0.000 0
KTP CONST_15 C12 C11 C10 C9 180.000 0.000 0
KTP CONST_16 C11 C10 C5 C4 0.000 0.000 0
KTP CONST_17 C10 C5 C6 C7 0.000 0.000 0
KTP CONST_18 C10 C5 C4 C3 0.000 0.000 0
KTP CONST_19 C11 C10 C9 C8 180.000 0.000 0
KTP CONST_20 C10 C9 C8 C7 0.000 0.000 0
KTP CONST_21 C9 C8 C7 C6 0.000 0.000 0
KTP CONST_22 C8 C7 C6 C5 0.000 0.000 0
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
KTP chir_01 C1 P1 C2 C14 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
KTP plan-1 C2 0.020
KTP plan-1 O2 0.020
KTP plan-1 C1 0.020
KTP plan-1 C3 0.020
KTP plan-2 C3 0.020
KTP plan-2 C2 0.020
KTP plan-2 C4 0.020
KTP plan-2 C12 0.020
KTP plan-2 C11 0.020
KTP plan-2 C5 0.020
KTP plan-2 HC4 0.020
KTP plan-2 C6 0.020
KTP plan-2 C10 0.020
KTP plan-2 C7 0.020
KTP plan-2 C8 0.020
KTP plan-2 C9 0.020
KTP plan-2 HC6 0.020
KTP plan-2 HC7 0.020
KTP plan-2 HC8 0.020
KTP plan-2 HC9 0.020
KTP plan-2 HC11 0.020
KTP plan-2 HC12 0.020
KTP plan-3 C13 0.020
KTP plan-3 C14 0.020
KTP plan-3 C22 0.020
KTP plan-3 HC13 0.020
KTP plan-3 C21 0.020
KTP plan-3 C1 0.020
KTP plan-3 C15 0.020
KTP plan-3 C16 0.020
KTP plan-3 C20 0.020
KTP plan-3 C17 0.020
KTP plan-3 C18 0.020
KTP plan-3 C19 0.020
KTP plan-3 HC16 0.020
KTP plan-3 HC17 0.020
KTP plan-3 HC18 0.020
KTP plan-3 HC19 0.020
KTP plan-3 HC21 0.020
KTP plan-3 HC22 0.020
# ------------------------------------------------------
|
