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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
292 292 'N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-' non-polymer 39 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_292
#
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
292 O22 O O 0.000 0.000 0.000 0.000
292 C10 C C 0.000 1.095 0.422 0.306
292 N9 N NH1 0.000 1.972 0.779 -0.654
292 H9 H H 0.000 2.884 1.130 -0.399
292 C6 C CR5 0.000 1.619 0.663 -1.998
292 C5 C CR15 0.000 0.435 0.202 -2.482
292 H5 H H 0.000 -0.405 -0.142 -1.891
292 N7 N NR15 0.000 2.398 0.982 -3.058
292 H7 H H 0.000 3.366 1.359 -3.015
292 N8 N NRD5 0.000 1.668 0.715 -4.224
292 C4 C CR5 0.000 0.495 0.252 -3.877
292 C3 C CH1 0.000 -0.604 -0.161 -4.823
292 H3 H H 0.000 -1.559 -0.460 -4.367
292 C2 C CH2 0.000 -0.197 -0.892 -6.103
292 H2C2 H H 0.000 -0.854 -1.527 -6.700
292 H2C1 H H 0.000 0.821 -0.954 -6.494
292 C1 C CH2 0.000 -0.683 0.556 -6.171
292 H1C2 H H 0.000 0.102 1.186 -6.595
292 H1C1 H H 0.000 -1.573 0.613 -6.801
292 C11 C CH2 0.000 1.478 0.542 1.758
292 H111 H H 0.000 1.707 1.585 1.989
292 H112 H H 0.000 2.356 -0.075 1.955
292 C12 C CR6 0.000 0.332 0.077 2.618
292 C17 C CR16 0.000 0.252 -1.265 2.988
292 H17 H H 0.000 1.015 -1.957 2.652
292 C16 C CR16 0.000 -0.769 -1.719 3.765
292 H16 H H 0.000 -0.817 -2.764 4.044
292 C15 C CR66 0.000 -1.760 -0.824 4.203
292 C18 C CR16 0.000 -2.828 -1.255 5.007
292 H18 H H 0.000 -2.903 -2.295 5.301
292 C21 C CR16 0.000 -3.770 -0.360 5.412
292 H21 H H 0.000 -4.593 -0.695 6.032
292 C20 C CR16 0.000 -3.690 0.980 5.044
292 H20 H H 0.000 -4.453 1.672 5.380
292 C19 C CR16 0.000 -2.669 1.435 4.266
292 H19 H H 0.000 -2.621 2.480 3.987
292 C14 C CR66 0.000 -1.678 0.539 3.828
292 C13 C CR16 0.000 -0.607 0.972 3.028
292 H13 H H 0.000 -0.529 2.013 2.740
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
292 O22 n/a C10 START
292 C10 O22 C11 .
292 N9 C10 C6 .
292 H9 N9 . .
292 C6 N9 N7 .
292 C5 C6 H5 .
292 H5 C5 . .
292 N7 C6 N8 .
292 H7 N7 . .
292 N8 N7 C4 .
292 C4 N8 C3 .
292 C3 C4 C1 .
292 H3 C3 . .
292 C2 C3 H2C1 .
292 H2C2 C2 . .
292 H2C1 C2 . .
292 C1 C3 H1C1 .
292 H1C2 C1 . .
292 H1C1 C1 . .
292 C11 C10 C12 .
292 H111 C11 . .
292 H112 C11 . .
292 C12 C11 C17 .
292 C17 C12 C16 .
292 H17 C17 . .
292 C16 C17 C15 .
292 H16 C16 . .
292 C15 C16 C18 .
292 C18 C15 C21 .
292 H18 C18 . .
292 C21 C18 C20 .
292 H21 C21 . .
292 C20 C21 C19 .
292 H20 C20 . .
292 C19 C20 C14 .
292 H19 C19 . .
292 C14 C19 C13 .
292 C13 C14 H13 .
292 H13 C13 . END
292 C1 C2 . ADD
292 C4 C5 . ADD
292 C12 C13 . ADD
292 C14 C15 . 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
292 C1 C2 single 1.524 0.020
292 C1 C3 single 1.524 0.020
292 H1C1 C1 single 1.092 0.020
292 H1C2 C1 single 1.092 0.020
292 C2 C3 single 1.524 0.020
292 H2C1 C2 single 1.092 0.020
292 H2C2 C2 single 1.092 0.020
292 C3 C4 single 1.480 0.020
292 H3 C3 single 1.099 0.020
292 C4 C5 single 1.387 0.020
292 C4 N8 double 1.350 0.020
292 C5 C6 double 1.387 0.020
292 H5 C5 single 1.083 0.020
292 N7 C6 single 1.340 0.020
292 C6 N9 single 1.350 0.020
292 N8 N7 single 1.402 0.020
292 H7 N7 single 1.040 0.020
292 N9 C10 single 1.330 0.020
292 H9 N9 single 1.010 0.020
292 C11 C10 single 1.510 0.020
292 C10 O22 double 1.220 0.020
292 C12 C11 single 1.511 0.020
292 H111 C11 single 1.092 0.020
292 H112 C11 single 1.092 0.020
292 C12 C13 double 1.390 0.020
292 C17 C12 single 1.390 0.020
292 C13 C14 single 1.390 0.020
292 H13 C13 single 1.083 0.020
292 C14 C15 double 1.490 0.020
292 C14 C19 single 1.390 0.020
292 C15 C16 single 1.390 0.020
292 C18 C15 single 1.390 0.020
292 C16 C17 double 1.390 0.020
292 H16 C16 single 1.083 0.020
292 H17 C17 single 1.083 0.020
292 C21 C18 double 1.390 0.020
292 H18 C18 single 1.083 0.020
292 C19 C20 double 1.390 0.020
292 H19 C19 single 1.083 0.020
292 C20 C21 single 1.390 0.020
292 H20 C20 single 1.083 0.020
292 H21 C21 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
292 O22 C10 N9 123.000 3.000
292 O22 C10 C11 120.500 3.000
292 N9 C10 C11 116.500 3.000
292 C10 N9 H9 120.000 3.000
292 C10 N9 C6 120.000 3.000
292 H9 N9 C6 120.000 3.000
292 N9 C6 C5 126.000 3.000
292 N9 C6 N7 108.000 3.000
292 C5 C6 N7 108.000 3.000
292 C6 C5 H5 126.000 3.000
292 C6 C5 C4 108.000 3.000
292 H5 C5 C4 126.000 3.000
292 C6 N7 H7 126.000 3.000
292 C6 N7 N8 108.000 3.000
292 H7 N7 N8 108.000 3.000
292 N7 N8 C4 108.000 3.000
292 N8 C4 C3 126.000 3.000
292 N8 C4 C5 108.000 3.000
292 C3 C4 C5 108.000 3.000
292 C4 C3 H3 109.470 3.000
292 C4 C3 C2 109.470 3.000
292 C4 C3 C1 109.470 3.000
292 H3 C3 C2 108.340 3.000
292 H3 C3 C1 108.340 3.000
292 C2 C3 C1 60.000 3.000
292 C3 C2 H2C2 109.470 3.000
292 C3 C2 H2C1 109.470 3.000
292 C3 C2 C1 60.000 3.000
292 H2C2 C2 H2C1 107.900 3.000
292 H2C2 C2 C1 109.470 3.000
292 H2C1 C2 C1 109.470 3.000
292 C3 C1 H1C2 109.470 3.000
292 C3 C1 H1C1 109.470 3.000
292 C3 C1 C2 60.000 3.000
292 H1C2 C1 H1C1 107.900 3.000
292 H1C2 C1 C2 109.470 3.000
292 H1C1 C1 C2 109.470 3.000
292 C10 C11 H111 109.470 3.000
292 C10 C11 H112 109.470 3.000
292 C10 C11 C12 109.470 3.000
292 H111 C11 H112 107.900 3.000
292 H111 C11 C12 109.470 3.000
292 H112 C11 C12 109.470 3.000
292 C11 C12 C17 120.000 3.000
292 C11 C12 C13 120.000 3.000
292 C17 C12 C13 120.000 3.000
292 C12 C17 H17 120.000 3.000
292 C12 C17 C16 120.000 3.000
292 H17 C17 C16 120.000 3.000
292 C17 C16 H16 120.000 3.000
292 C17 C16 C15 120.000 3.000
292 H16 C16 C15 120.000 3.000
292 C16 C15 C18 120.000 3.000
292 C16 C15 C14 120.000 3.000
292 C18 C15 C14 120.000 3.000
292 C15 C18 H18 120.000 3.000
292 C15 C18 C21 120.000 3.000
292 H18 C18 C21 120.000 3.000
292 C18 C21 H21 120.000 3.000
292 C18 C21 C20 120.000 3.000
292 H21 C21 C20 120.000 3.000
292 C21 C20 H20 120.000 3.000
292 C21 C20 C19 120.000 3.000
292 H20 C20 C19 120.000 3.000
292 C20 C19 H19 120.000 3.000
292 C20 C19 C14 120.000 3.000
292 H19 C19 C14 120.000 3.000
292 C19 C14 C13 120.000 3.000
292 C19 C14 C15 120.000 3.000
292 C13 C14 C15 120.000 3.000
292 C14 C13 H13 120.000 3.000
292 C14 C13 C12 120.000 3.000
292 H13 C13 C12 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
292 CONST_1 O22 C10 N9 C6 0.000 0.000 0
292 var_1 C10 N9 C6 N7 -179.959 20.000 1
292 CONST_2 N9 C6 C5 C4 180.000 0.000 0
292 CONST_3 N9 C6 N7 N8 180.000 0.000 0
292 CONST_4 C6 N7 N8 C4 0.000 0.000 0
292 CONST_5 N7 N8 C4 C3 180.000 0.000 0
292 CONST_6 N8 C4 C5 C6 0.000 0.000 0
292 var_2 N8 C4 C3 C1 -29.880 20.000 1
292 var_3 C4 C3 C2 C1 -107.550 20.000 3
292 var_4 C4 C3 C1 C2 107.451 20.000 3
292 var_5 O22 C10 C11 C12 -0.014 20.000 3
292 var_6 C10 C11 C12 C17 90.059 20.000 2
292 CONST_7 C11 C12 C13 C14 180.000 0.000 0
292 CONST_8 C11 C12 C17 C16 180.000 0.000 0
292 CONST_9 C12 C17 C16 C15 0.000 0.000 0
292 CONST_10 C17 C16 C15 C18 180.000 0.000 0
292 CONST_11 C16 C15 C18 C21 180.000 0.000 0
292 CONST_12 C15 C18 C21 C20 0.000 0.000 0
292 CONST_13 C18 C21 C20 C19 0.000 0.000 0
292 CONST_14 C21 C20 C19 C14 0.000 0.000 0
292 CONST_15 C20 C19 C14 C13 180.000 0.000 0
292 CONST_16 C19 C14 C15 C16 180.000 0.000 0
292 CONST_17 C19 C14 C13 C12 180.000 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
292 chir_01 C3 C1 C2 C4 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
292 plan-1 C4 0.020
292 plan-1 C3 0.020
292 plan-1 C5 0.020
292 plan-1 N8 0.020
292 plan-1 C6 0.020
292 plan-1 N7 0.020
292 plan-1 H5 0.020
292 plan-1 N9 0.020
292 plan-1 H7 0.020
292 plan-1 H9 0.020
292 plan-2 N9 0.020
292 plan-2 C6 0.020
292 plan-2 C10 0.020
292 plan-2 H9 0.020
292 plan-3 C10 0.020
292 plan-3 N9 0.020
292 plan-3 C11 0.020
292 plan-3 O22 0.020
292 plan-3 H9 0.020
292 plan-4 C12 0.020
292 plan-4 C11 0.020
292 plan-4 C13 0.020
292 plan-4 C17 0.020
292 plan-4 C16 0.020
292 plan-4 C14 0.020
292 plan-4 H13 0.020
292 plan-4 C15 0.020
292 plan-4 C19 0.020
292 plan-4 C18 0.020
292 plan-4 C20 0.020
292 plan-4 C21 0.020
292 plan-4 H16 0.020
292 plan-4 H17 0.020
292 plan-4 H18 0.020
292 plan-4 H19 0.020
292 plan-4 H20 0.020
292 plan-4 H21 0.020
# ------------------------------------------------------
|
