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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
PRC PRC 'N-[4-METHYL-3-[[4-(3-PYRIDINYL)-2-PY' non-polymer 47 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRC
#
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
PRC O29 O O 0.000 0.000 0.000 0.000
PRC C22 C C 0.000 -0.821 0.431 0.784
PRC C23 C CR6 0.000 -0.462 0.609 2.207
PRC C29 C CR16 0.000 -1.394 1.109 3.116
PRC H29C H H 0.000 -2.388 1.373 2.776
PRC N28 N NRD6 0.000 -1.077 1.262 4.385
PRC C27 C CR16 0.000 0.124 0.964 4.844
PRC H27C H H 0.000 0.344 1.109 5.894
PRC C26 C CR16 0.000 1.106 0.469 4.005
PRC H26C H H 0.000 2.088 0.228 4.393
PRC C25 C CR16 0.000 0.821 0.284 2.663
PRC H25C H H 0.000 1.571 -0.102 1.984
PRC N21 N NH1 0.000 -2.060 0.747 0.357
PRC H21N H H 0.000 -2.762 1.043 1.020
PRC C16 C CR6 0.000 -2.372 0.666 -1.003
PRC C15 C CR16 0.000 -3.626 0.229 -1.403
PRC H15C H H 0.000 -4.364 -0.054 -0.662
PRC C17 C CR16 0.000 -1.427 1.024 -1.957
PRC H17C H H 0.000 -0.448 1.366 -1.647
PRC C18 C CR16 0.000 -1.735 0.944 -3.301
PRC H18C H H 0.000 -0.997 1.223 -4.042
PRC C19 C CR6 0.000 -2.984 0.507 -3.702
PRC C20 C CH3 0.000 -3.314 0.422 -5.169
PRC H203 H H 0.000 -4.351 0.586 -5.308
PRC H202 H H 0.000 -2.766 1.158 -5.698
PRC H201 H H 0.000 -3.056 -0.539 -5.534
PRC C14 C CR6 0.000 -3.934 0.154 -2.753
PRC N13 N NH1 0.000 -5.197 -0.288 -3.160
PRC H13N H H 0.000 -5.298 -0.802 -4.023
PRC C9 C CR6 0.000 -6.309 -0.020 -2.379
PRC N8 N NRD6 0.000 -7.475 -0.545 -2.715
PRC N10 N NRD6 0.000 -6.178 0.761 -1.317
PRC C11 C CR16 0.000 -7.216 1.041 -0.546
PRC H11C H H 0.000 -7.098 1.681 0.320
PRC C12 C CR16 0.000 -8.454 0.508 -0.857
PRC H12C H H 0.000 -9.320 0.721 -0.242
PRC C7 C CR6 0.000 -8.561 -0.312 -1.984
PRC C5 C CR6 0.000 -9.867 -0.908 -2.360
PRC C6 C CR16 0.000 -10.251 -0.989 -3.701
PRC HC6 H H 0.000 -9.605 -0.617 -4.487
PRC C1 C CR16 0.000 -11.478 -1.554 -4.001
PRC HC1 H H 0.000 -11.807 -1.634 -5.029
PRC C4 C CR16 0.000 -10.727 -1.401 -1.382
PRC HC4 H H 0.000 -10.439 -1.353 -0.339
PRC N3 N NRD6 0.000 -11.890 -1.925 -1.715
PRC C2 C CR16 0.000 -12.278 -2.016 -2.972
PRC HC2 H H 0.000 -13.239 -2.459 -3.202
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
PRC O29 n/a C22 START
PRC C22 O29 N21 .
PRC C23 C22 C29 .
PRC C29 C23 N28 .
PRC H29C C29 . .
PRC N28 C29 C27 .
PRC C27 N28 C26 .
PRC H27C C27 . .
PRC C26 C27 C25 .
PRC H26C C26 . .
PRC C25 C26 H25C .
PRC H25C C25 . .
PRC N21 C22 C16 .
PRC H21N N21 . .
PRC C16 N21 C17 .
PRC C15 C16 H15C .
PRC H15C C15 . .
PRC C17 C16 C18 .
PRC H17C C17 . .
PRC C18 C17 C19 .
PRC H18C C18 . .
PRC C19 C18 C14 .
PRC C20 C19 H201 .
PRC H203 C20 . .
PRC H202 C20 . .
PRC H201 C20 . .
PRC C14 C19 N13 .
PRC N13 C14 C9 .
PRC H13N N13 . .
PRC C9 N13 N10 .
PRC N8 C9 . .
PRC N10 C9 C11 .
PRC C11 N10 C12 .
PRC H11C C11 . .
PRC C12 C11 C7 .
PRC H12C C12 . .
PRC C7 C12 C5 .
PRC C5 C7 C4 .
PRC C6 C5 C1 .
PRC HC6 C6 . .
PRC C1 C6 HC1 .
PRC HC1 C1 . .
PRC C4 C5 N3 .
PRC HC4 C4 . .
PRC N3 C4 C2 .
PRC C2 N3 HC2 .
PRC HC2 C2 . END
PRC C1 C2 . ADD
PRC C7 N8 . ADD
PRC C14 C15 . ADD
PRC C23 C25 . 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
PRC C1 C2 double 1.390 0.020
PRC C1 C6 single 1.390 0.020
PRC HC1 C1 single 1.083 0.020
PRC C2 N3 single 1.337 0.020
PRC HC2 C2 single 1.083 0.020
PRC N3 C4 double 1.337 0.020
PRC C4 C5 single 1.390 0.020
PRC HC4 C4 single 1.083 0.020
PRC C6 C5 double 1.390 0.020
PRC C5 C7 single 1.487 0.020
PRC HC6 C6 single 1.083 0.020
PRC C7 N8 double 1.350 0.020
PRC C7 C12 single 1.390 0.020
PRC N8 C9 single 1.350 0.020
PRC N10 C9 double 1.350 0.020
PRC C9 N13 single 1.350 0.020
PRC C11 N10 single 1.337 0.020
PRC C12 C11 double 1.390 0.020
PRC H11C C11 single 1.083 0.020
PRC H12C C12 single 1.083 0.020
PRC N13 C14 single 1.350 0.020
PRC H13N N13 single 1.010 0.020
PRC C14 C15 double 1.390 0.020
PRC C14 C19 single 1.487 0.020
PRC C15 C16 single 1.390 0.020
PRC H15C C15 single 1.083 0.020
PRC C17 C16 double 1.390 0.020
PRC C16 N21 single 1.350 0.020
PRC C18 C17 single 1.390 0.020
PRC H17C C17 single 1.083 0.020
PRC C19 C18 double 1.390 0.020
PRC H18C C18 single 1.083 0.020
PRC C20 C19 single 1.506 0.020
PRC H201 C20 single 1.059 0.020
PRC H202 C20 single 1.059 0.020
PRC H203 C20 single 1.059 0.020
PRC N21 C22 single 1.330 0.020
PRC H21N N21 single 1.010 0.020
PRC C23 C22 single 1.500 0.020
PRC C22 O29 double 1.220 0.020
PRC C23 C25 double 1.390 0.020
PRC C29 C23 single 1.390 0.020
PRC C25 C26 single 1.390 0.020
PRC H25C C25 single 1.083 0.020
PRC C26 C27 double 1.390 0.020
PRC H26C C26 single 1.083 0.020
PRC C27 N28 single 1.337 0.020
PRC H27C C27 single 1.083 0.020
PRC N28 C29 double 1.337 0.020
PRC H29C C29 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
PRC O29 C22 C23 120.500 3.000
PRC O29 C22 N21 123.000 3.000
PRC C23 C22 N21 120.000 3.000
PRC C22 C23 C29 120.000 3.000
PRC C22 C23 C25 120.000 3.000
PRC C29 C23 C25 120.000 3.000
PRC C23 C29 H29C 120.000 3.000
PRC C23 C29 N28 120.000 3.000
PRC H29C C29 N28 120.000 3.000
PRC C29 N28 C27 120.000 3.000
PRC N28 C27 H27C 120.000 3.000
PRC N28 C27 C26 120.000 3.000
PRC H27C C27 C26 120.000 3.000
PRC C27 C26 H26C 120.000 3.000
PRC C27 C26 C25 120.000 3.000
PRC H26C C26 C25 120.000 3.000
PRC C26 C25 H25C 120.000 3.000
PRC C26 C25 C23 120.000 3.000
PRC H25C C25 C23 120.000 3.000
PRC C22 N21 H21N 120.000 3.000
PRC C22 N21 C16 120.000 3.000
PRC H21N N21 C16 120.000 3.000
PRC N21 C16 C15 120.000 3.000
PRC N21 C16 C17 120.000 3.000
PRC C15 C16 C17 120.000 3.000
PRC C16 C15 H15C 120.000 3.000
PRC C16 C15 C14 120.000 3.000
PRC H15C C15 C14 120.000 3.000
PRC C16 C17 H17C 120.000 3.000
PRC C16 C17 C18 120.000 3.000
PRC H17C C17 C18 120.000 3.000
PRC C17 C18 H18C 120.000 3.000
PRC C17 C18 C19 120.000 3.000
PRC H18C C18 C19 120.000 3.000
PRC C18 C19 C20 120.000 3.000
PRC C18 C19 C14 120.000 3.000
PRC C20 C19 C14 120.000 3.000
PRC C19 C20 H203 109.470 3.000
PRC C19 C20 H202 109.470 3.000
PRC C19 C20 H201 109.470 3.000
PRC H203 C20 H202 109.470 3.000
PRC H203 C20 H201 109.470 3.000
PRC H202 C20 H201 109.470 3.000
PRC C19 C14 N13 120.000 3.000
PRC C19 C14 C15 120.000 3.000
PRC N13 C14 C15 120.000 3.000
PRC C14 N13 H13N 120.000 3.000
PRC C14 N13 C9 120.000 3.000
PRC H13N N13 C9 120.000 3.000
PRC N13 C9 N8 120.000 3.000
PRC N13 C9 N10 120.000 3.000
PRC N8 C9 N10 120.000 3.000
PRC C9 N8 C7 120.000 3.000
PRC C9 N10 C11 120.000 3.000
PRC N10 C11 H11C 120.000 3.000
PRC N10 C11 C12 120.000 3.000
PRC H11C C11 C12 120.000 3.000
PRC C11 C12 H12C 120.000 3.000
PRC C11 C12 C7 120.000 3.000
PRC H12C C12 C7 120.000 3.000
PRC C12 C7 C5 120.000 3.000
PRC C12 C7 N8 120.000 3.000
PRC C5 C7 N8 120.000 3.000
PRC C7 C5 C6 120.000 3.000
PRC C7 C5 C4 120.000 3.000
PRC C6 C5 C4 120.000 3.000
PRC C5 C6 HC6 120.000 3.000
PRC C5 C6 C1 120.000 3.000
PRC HC6 C6 C1 120.000 3.000
PRC C6 C1 HC1 120.000 3.000
PRC C6 C1 C2 120.000 3.000
PRC HC1 C1 C2 120.000 3.000
PRC C5 C4 HC4 120.000 3.000
PRC C5 C4 N3 120.000 3.000
PRC HC4 C4 N3 120.000 3.000
PRC C4 N3 C2 120.000 3.000
PRC N3 C2 HC2 120.000 3.000
PRC N3 C2 C1 120.000 3.000
PRC HC2 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
PRC var_1 O29 C22 C23 C29 179.731 20.000 1
PRC CONST_1 C22 C23 C25 C26 180.000 0.000 0
PRC CONST_2 C22 C23 C29 N28 180.000 0.000 0
PRC CONST_3 C23 C29 N28 C27 0.000 0.000 0
PRC CONST_4 C29 N28 C27 C26 0.000 0.000 0
PRC CONST_5 N28 C27 C26 C25 0.000 0.000 0
PRC CONST_6 C27 C26 C25 C23 0.000 0.000 0
PRC CONST_7 O29 C22 N21 C16 0.000 0.000 0
PRC var_2 C22 N21 C16 C17 -37.127 20.000 1
PRC CONST_8 N21 C16 C15 C14 180.000 0.000 0
PRC CONST_9 N21 C16 C17 C18 180.000 0.000 0
PRC CONST_10 C16 C17 C18 C19 0.000 0.000 0
PRC CONST_11 C17 C18 C19 C14 0.000 0.000 0
PRC var_3 C18 C19 C20 H201 90.028 20.000 1
PRC CONST_12 C18 C19 C14 N13 180.000 0.000 0
PRC CONST_13 C19 C14 C15 C16 0.000 0.000 0
PRC var_4 C19 C14 N13 C9 -147.965 20.000 1
PRC var_5 C14 N13 C9 N10 6.253 20.000 1
PRC CONST_14 N13 C9 N8 C7 180.000 0.000 0
PRC CONST_15 N13 C9 N10 C11 180.000 0.000 0
PRC CONST_16 C9 N10 C11 C12 0.000 0.000 0
PRC CONST_17 N10 C11 C12 C7 0.000 0.000 0
PRC CONST_18 C11 C12 C7 C5 180.000 0.000 0
PRC CONST_19 C12 C7 N8 C9 0.000 0.000 0
PRC CONST_20 C12 C7 C5 C4 0.000 0.000 0
PRC CONST_21 C7 C5 C6 C1 180.000 0.000 0
PRC CONST_22 C5 C6 C1 C2 0.000 0.000 0
PRC CONST_23 C6 C1 C2 N3 0.000 0.000 0
PRC CONST_24 C7 C5 C4 N3 180.000 0.000 0
PRC CONST_25 C5 C4 N3 C2 0.000 0.000 0
PRC CONST_26 C4 N3 C2 C1 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
PRC plan-1 C1 0.020
PRC plan-1 C2 0.020
PRC plan-1 C6 0.020
PRC plan-1 HC1 0.020
PRC plan-1 N3 0.020
PRC plan-1 C4 0.020
PRC plan-1 C5 0.020
PRC plan-1 HC2 0.020
PRC plan-1 HC4 0.020
PRC plan-1 C7 0.020
PRC plan-1 HC6 0.020
PRC plan-2 C7 0.020
PRC plan-2 C5 0.020
PRC plan-2 N8 0.020
PRC plan-2 C12 0.020
PRC plan-2 C9 0.020
PRC plan-2 N10 0.020
PRC plan-2 C11 0.020
PRC plan-2 N13 0.020
PRC plan-2 H11C 0.020
PRC plan-2 H12C 0.020
PRC plan-2 H13N 0.020
PRC plan-3 N13 0.020
PRC plan-3 C9 0.020
PRC plan-3 C14 0.020
PRC plan-3 H13N 0.020
PRC plan-4 C14 0.020
PRC plan-4 N13 0.020
PRC plan-4 C15 0.020
PRC plan-4 C19 0.020
PRC plan-4 C16 0.020
PRC plan-4 C17 0.020
PRC plan-4 C18 0.020
PRC plan-4 H15C 0.020
PRC plan-4 N21 0.020
PRC plan-4 H17C 0.020
PRC plan-4 H18C 0.020
PRC plan-4 C20 0.020
PRC plan-4 H13N 0.020
PRC plan-4 H21N 0.020
PRC plan-5 N21 0.020
PRC plan-5 C16 0.020
PRC plan-5 C22 0.020
PRC plan-5 H21N 0.020
PRC plan-6 C22 0.020
PRC plan-6 N21 0.020
PRC plan-6 C23 0.020
PRC plan-6 O29 0.020
PRC plan-6 H21N 0.020
PRC plan-7 C23 0.020
PRC plan-7 C22 0.020
PRC plan-7 C25 0.020
PRC plan-7 C29 0.020
PRC plan-7 C26 0.020
PRC plan-7 C27 0.020
PRC plan-7 N28 0.020
PRC plan-7 H25C 0.020
PRC plan-7 H26C 0.020
PRC plan-7 H27C 0.020
PRC plan-7 H29C 0.020
# ------------------------------------------------------
|
