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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
P63 P63 'N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOL' non-polymer 45 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P63
#
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
P63 O29 O O 0.000 0.000 0.000 0.000
P63 C28 C C 0.000 0.482 -0.962 -0.560
P63 C30 C CH3 0.000 1.814 -0.840 -1.257
P63 H303 H H 0.000 1.749 -0.107 -2.019
P63 H302 H H 0.000 2.556 -0.554 -0.556
P63 H301 H H 0.000 2.076 -1.772 -1.687
P63 N27 N NH1 0.000 -0.172 -2.140 -0.560
P63 HN27 H H 0.000 0.265 -2.961 -0.953
P63 C20 C CR6 0.000 -1.458 -2.226 -0.015
P63 C19 C CR16 0.000 -2.335 -1.157 -0.133
P63 H19 H H 0.000 -2.026 -0.255 -0.646
P63 C21 C CR16 0.000 -1.858 -3.381 0.645
P63 H21 H H 0.000 -1.174 -4.216 0.738
P63 C22 C CR16 0.000 -3.128 -3.467 1.183
P63 H22 H H 0.000 -3.439 -4.370 1.693
P63 C23 C CR16 0.000 -4.002 -2.403 1.072
P63 H23 H H 0.000 -4.993 -2.470 1.502
P63 C18 C CR6 0.000 -3.610 -1.247 0.409
P63 N17 N NH1 0.000 -4.496 -0.171 0.292
P63 HN17 H H 0.000 -4.148 0.776 0.320
P63 C07 C CR6 0.000 -5.848 -0.406 0.139
P63 N06 N NRD6 0.000 -6.283 -1.649 -0.007
P63 C04 C CR56 0.000 -7.588 -1.888 -0.157
P63 C03 C CR5 0.000 -8.343 -3.059 -0.327
P63 C25 C CSP 0.000 -7.839 -4.398 -0.387
P63 N26 N NS 0.000 -7.438 -5.460 -0.435
P63 C02 C CR15 0.000 -9.692 -2.665 -0.429
P63 H02 H H 0.000 -10.535 -3.330 -0.569
P63 N08 N NRD6 0.000 -6.698 0.625 0.140
P63 C09 C CR6 0.000 -7.995 0.430 -0.006
P63 N05 N NR56 0.000 -8.474 -0.843 -0.158
P63 N01 N NRD5 0.000 -9.759 -1.364 -0.328
P63 N10 N NH1 0.000 -8.858 1.497 -0.003
P63 HN10 H H 0.000 -9.856 1.340 -0.031
P63 C11 C CR6 0.000 -8.356 2.802 0.037
P63 C16 C CR16 0.000 -9.047 3.791 0.726
P63 H16 H H 0.000 -9.977 3.554 1.228
P63 C15 C CR16 0.000 -8.546 5.078 0.769
P63 H15 H H 0.000 -9.079 5.847 1.313
P63 C14 C CR16 0.000 -7.365 5.384 0.118
P63 H14 H H 0.000 -6.977 6.394 0.150
P63 C13 C CR16 0.000 -6.679 4.402 -0.573
P63 H13 H H 0.000 -5.754 4.645 -1.081
P63 C12 C CR16 0.000 -7.171 3.113 -0.616
P63 H12 H H 0.000 -6.633 2.345 -1.157
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
P63 O29 n/a C28 START
P63 C28 O29 N27 .
P63 C30 C28 H301 .
P63 H303 C30 . .
P63 H302 C30 . .
P63 H301 C30 . .
P63 N27 C28 C20 .
P63 HN27 N27 . .
P63 C20 N27 C21 .
P63 C19 C20 H19 .
P63 H19 C19 . .
P63 C21 C20 C22 .
P63 H21 C21 . .
P63 C22 C21 C23 .
P63 H22 C22 . .
P63 C23 C22 C18 .
P63 H23 C23 . .
P63 C18 C23 N17 .
P63 N17 C18 C07 .
P63 HN17 N17 . .
P63 C07 N17 N08 .
P63 N06 C07 C04 .
P63 C04 N06 C03 .
P63 C03 C04 C02 .
P63 C25 C03 N26 .
P63 N26 C25 . .
P63 C02 C03 H02 .
P63 H02 C02 . .
P63 N08 C07 C09 .
P63 C09 N08 N10 .
P63 N05 C09 N01 .
P63 N01 N05 . .
P63 N10 C09 C11 .
P63 HN10 N10 . .
P63 C11 N10 C16 .
P63 C16 C11 C15 .
P63 H16 C16 . .
P63 C15 C16 C14 .
P63 H15 C15 . .
P63 C14 C15 C13 .
P63 H14 C14 . .
P63 C13 C14 C12 .
P63 H13 C13 . .
P63 C12 C13 H12 .
P63 H12 C12 . END
P63 N01 C02 . ADD
P63 C04 N05 . ADD
P63 C11 C12 . ADD
P63 C18 C19 . 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
P63 N01 C02 double 1.350 0.020
P63 N01 N05 single 1.402 0.020
P63 C02 C03 single 1.387 0.020
P63 H02 C02 single 1.083 0.020
P63 C25 C03 single 1.335 0.020
P63 C03 C04 double 1.490 0.020
P63 C04 N06 single 1.355 0.020
P63 C04 N05 single 1.337 0.020
P63 N05 C09 single 1.337 0.020
P63 N06 C07 double 1.350 0.020
P63 C07 N17 single 1.350 0.020
P63 N08 C07 single 1.350 0.020
P63 C09 N08 double 1.350 0.020
P63 N10 C09 single 1.350 0.020
P63 C11 N10 single 1.350 0.020
P63 HN10 N10 single 1.010 0.020
P63 C16 C11 double 1.390 0.020
P63 C11 C12 single 1.390 0.020
P63 C12 C13 double 1.390 0.020
P63 H12 C12 single 1.083 0.020
P63 C13 C14 single 1.390 0.020
P63 H13 C13 single 1.083 0.020
P63 C14 C15 double 1.390 0.020
P63 H14 C14 single 1.083 0.020
P63 C15 C16 single 1.390 0.020
P63 H15 C15 single 1.083 0.020
P63 H16 C16 single 1.083 0.020
P63 N17 C18 single 1.350 0.020
P63 HN17 N17 single 1.010 0.020
P63 C18 C19 double 1.390 0.020
P63 C18 C23 single 1.390 0.020
P63 C19 C20 single 1.390 0.020
P63 H19 C19 single 1.083 0.020
P63 C20 N27 single 1.350 0.020
P63 C21 C20 double 1.390 0.020
P63 C22 C21 single 1.390 0.020
P63 H21 C21 single 1.083 0.020
P63 C23 C22 double 1.390 0.020
P63 H22 C22 single 1.083 0.020
P63 H23 C23 single 1.083 0.020
P63 N26 C25 triple 1.158 0.020
P63 N27 C28 single 1.330 0.020
P63 HN27 N27 single 1.010 0.020
P63 C28 O29 double 1.220 0.020
P63 C30 C28 single 1.500 0.020
P63 H301 C30 single 1.059 0.020
P63 H302 C30 single 1.059 0.020
P63 H303 C30 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
P63 O29 C28 C30 123.000 3.000
P63 O29 C28 N27 123.000 3.000
P63 C30 C28 N27 116.500 3.000
P63 C28 C30 H303 109.470 3.000
P63 C28 C30 H302 109.470 3.000
P63 C28 C30 H301 109.470 3.000
P63 H303 C30 H302 109.470 3.000
P63 H303 C30 H301 109.470 3.000
P63 H302 C30 H301 109.470 3.000
P63 C28 N27 HN27 120.000 3.000
P63 C28 N27 C20 120.000 3.000
P63 HN27 N27 C20 120.000 3.000
P63 N27 C20 C19 120.000 3.000
P63 N27 C20 C21 120.000 3.000
P63 C19 C20 C21 120.000 3.000
P63 C20 C19 H19 120.000 3.000
P63 C20 C19 C18 120.000 3.000
P63 H19 C19 C18 120.000 3.000
P63 C20 C21 H21 120.000 3.000
P63 C20 C21 C22 120.000 3.000
P63 H21 C21 C22 120.000 3.000
P63 C21 C22 H22 120.000 3.000
P63 C21 C22 C23 120.000 3.000
P63 H22 C22 C23 120.000 3.000
P63 C22 C23 H23 120.000 3.000
P63 C22 C23 C18 120.000 3.000
P63 H23 C23 C18 120.000 3.000
P63 C23 C18 N17 120.000 3.000
P63 C23 C18 C19 120.000 3.000
P63 N17 C18 C19 120.000 3.000
P63 C18 N17 HN17 120.000 3.000
P63 C18 N17 C07 120.000 3.000
P63 HN17 N17 C07 120.000 3.000
P63 N17 C07 N06 120.000 3.000
P63 N17 C07 N08 120.000 3.000
P63 N06 C07 N08 120.000 3.000
P63 C07 N06 C04 120.000 3.000
P63 N06 C04 C03 120.000 3.000
P63 N06 C04 N05 120.000 3.000
P63 C03 C04 N05 108.000 3.000
P63 C04 C03 C25 108.000 3.000
P63 C04 C03 C02 108.000 3.000
P63 C25 C03 C02 108.000 3.000
P63 C03 C25 N26 180.000 3.000
P63 C03 C02 H02 126.000 3.000
P63 C03 C02 N01 108.000 3.000
P63 H02 C02 N01 126.000 3.000
P63 C07 N08 C09 120.000 3.000
P63 N08 C09 N05 120.000 3.000
P63 N08 C09 N10 120.000 3.000
P63 N05 C09 N10 120.000 3.000
P63 C09 N05 N01 120.000 3.000
P63 C09 N05 C04 120.000 3.000
P63 N01 N05 C04 120.000 3.000
P63 N05 N01 C02 108.000 3.000
P63 C09 N10 HN10 120.000 3.000
P63 C09 N10 C11 120.000 3.000
P63 HN10 N10 C11 120.000 3.000
P63 N10 C11 C16 120.000 3.000
P63 N10 C11 C12 120.000 3.000
P63 C16 C11 C12 120.000 3.000
P63 C11 C16 H16 120.000 3.000
P63 C11 C16 C15 120.000 3.000
P63 H16 C16 C15 120.000 3.000
P63 C16 C15 H15 120.000 3.000
P63 C16 C15 C14 120.000 3.000
P63 H15 C15 C14 120.000 3.000
P63 C15 C14 H14 120.000 3.000
P63 C15 C14 C13 120.000 3.000
P63 H14 C14 C13 120.000 3.000
P63 C14 C13 H13 120.000 3.000
P63 C14 C13 C12 120.000 3.000
P63 H13 C13 C12 120.000 3.000
P63 C13 C12 H12 120.000 3.000
P63 C13 C12 C11 120.000 3.000
P63 H12 C12 C11 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
P63 var_1 O29 C28 C30 H301 -179.987 20.000 1
P63 CONST_1 O29 C28 N27 C20 0.000 0.000 0
P63 var_2 C28 N27 C20 C21 -145.316 20.000 1
P63 CONST_2 N27 C20 C19 C18 180.000 0.000 0
P63 CONST_3 N27 C20 C21 C22 180.000 0.000 0
P63 CONST_4 C20 C21 C22 C23 0.000 0.000 0
P63 CONST_5 C21 C22 C23 C18 0.000 0.000 0
P63 CONST_6 C22 C23 C18 N17 180.000 0.000 0
P63 CONST_7 C23 C18 C19 C20 0.000 0.000 0
P63 var_3 C23 C18 N17 C07 -34.925 20.000 1
P63 var_4 C18 N17 C07 N08 174.459 20.000 1
P63 CONST_8 N17 C07 N06 C04 180.000 0.000 0
P63 CONST_9 C07 N06 C04 C03 180.000 0.000 0
P63 CONST_10 N06 C04 N05 C09 0.000 0.000 0
P63 CONST_11 N06 C04 C03 C02 180.000 0.000 0
P63 var_5 C04 C03 C25 N26 -50.220 20.000 1
P63 CONST_12 C04 C03 C02 N01 0.000 0.000 0
P63 CONST_13 N17 C07 N08 C09 180.000 0.000 0
P63 CONST_14 C07 N08 C09 N10 180.000 0.000 0
P63 CONST_15 N08 C09 N05 N01 180.000 0.000 0
P63 CONST_16 C09 N05 N01 C02 180.000 0.000 0
P63 CONST_17 N05 N01 C02 C03 0.000 0.000 0
P63 var_6 N08 C09 N10 C11 5.565 20.000 1
P63 var_7 C09 N10 C11 C16 -145.395 20.000 1
P63 CONST_18 N10 C11 C12 C13 180.000 0.000 0
P63 CONST_19 N10 C11 C16 C15 180.000 0.000 0
P63 CONST_20 C11 C16 C15 C14 0.000 0.000 0
P63 CONST_21 C16 C15 C14 C13 0.000 0.000 0
P63 CONST_22 C15 C14 C13 C12 0.000 0.000 0
P63 CONST_23 C14 C13 C12 C11 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
P63 plan-1 N01 0.020
P63 plan-1 C02 0.020
P63 plan-1 N05 0.020
P63 plan-1 C03 0.020
P63 plan-1 H02 0.020
P63 plan-1 C04 0.020
P63 plan-1 C25 0.020
P63 plan-1 N06 0.020
P63 plan-1 C07 0.020
P63 plan-1 N08 0.020
P63 plan-1 C09 0.020
P63 plan-1 N17 0.020
P63 plan-1 N10 0.020
P63 plan-1 HN17 0.020
P63 plan-1 HN10 0.020
P63 plan-2 N10 0.020
P63 plan-2 C09 0.020
P63 plan-2 C11 0.020
P63 plan-2 HN10 0.020
P63 plan-3 C11 0.020
P63 plan-3 N10 0.020
P63 plan-3 C12 0.020
P63 plan-3 C16 0.020
P63 plan-3 C13 0.020
P63 plan-3 C14 0.020
P63 plan-3 C15 0.020
P63 plan-3 H12 0.020
P63 plan-3 H13 0.020
P63 plan-3 H14 0.020
P63 plan-3 H15 0.020
P63 plan-3 H16 0.020
P63 plan-3 HN10 0.020
P63 plan-4 N17 0.020
P63 plan-4 C07 0.020
P63 plan-4 C18 0.020
P63 plan-4 HN17 0.020
P63 plan-5 C18 0.020
P63 plan-5 N17 0.020
P63 plan-5 C19 0.020
P63 plan-5 C23 0.020
P63 plan-5 C20 0.020
P63 plan-5 C21 0.020
P63 plan-5 C22 0.020
P63 plan-5 H19 0.020
P63 plan-5 N27 0.020
P63 plan-5 H21 0.020
P63 plan-5 H22 0.020
P63 plan-5 H23 0.020
P63 plan-5 HN17 0.020
P63 plan-5 HN27 0.020
P63 plan-6 N27 0.020
P63 plan-6 C20 0.020
P63 plan-6 C28 0.020
P63 plan-6 HN27 0.020
P63 plan-7 C28 0.020
P63 plan-7 N27 0.020
P63 plan-7 O29 0.020
P63 plan-7 C30 0.020
P63 plan-7 HN27 0.020
# ------------------------------------------------------
|
