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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
3N7 3N7 'N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)' non-polymer 44 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3N7
#
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
3N7 C1 C CH3 0.000 0.000 0.000 0.000
3N7 H1 H H 0.000 0.285 -0.280 -0.981
3N7 H1A H H 0.000 0.422 0.942 0.235
3N7 H1B H H 0.000 0.349 -0.725 0.689
3N7 C2 C CR6 0.000 -1.502 0.088 0.081
3N7 N28 N NRD6 0.000 -2.120 1.231 -0.177
3N7 C16 C CR6 0.000 -3.441 1.320 -0.116
3N7 N17 N NH1 0.000 -4.051 2.531 -0.399
3N7 HN17 H H 0.000 -3.487 3.353 -0.568
3N7 C18 C CR6 0.000 -5.447 2.617 -0.451
3N7 C27 C CR16 0.000 -6.180 1.568 -0.969
3N7 H27 H H 0.000 -5.679 0.682 -1.338
3N7 C26 C CR56 0.000 -7.576 1.659 -1.013
3N7 C25 C CR15 0.000 -8.636 0.768 -1.474
3N7 H25 H H 0.000 -8.499 -0.218 -1.900
3N7 N24 N NRD5 0.000 -9.774 1.370 -1.282
3N7 N22 N NR15 0.000 -9.563 2.629 -0.713
3N7 HN22 H H 0.000 -10.308 3.310 -0.461
3N7 C21 C CR56 0.000 -8.215 2.822 -0.541
3N7 C20 C CR16 0.000 -7.451 3.868 -0.030
3N7 H20 H H 0.000 -7.937 4.765 0.334
3N7 C19 C CR16 0.000 -6.091 3.765 0.013
3N7 H19 H H 0.000 -5.504 4.584 0.411
3N7 N15 N NRD6 0.000 -4.193 0.282 0.217
3N7 C4 C CR6 0.000 -3.638 -0.894 0.495
3N7 C3 C CR16 0.000 -2.249 -1.020 0.432
3N7 H3 H H 0.000 -1.767 -1.965 0.653
3N7 N5 N NH1 0.000 -4.427 -1.980 0.843
3N7 HN5 H H 0.000 -5.416 -1.854 1.005
3N7 C6 C CR5 0.000 -3.853 -3.251 0.971
3N7 N10 N NRD5 0.000 -2.580 -3.538 0.839
3N7 N9 N NR15 0.000 -2.419 -4.914 1.046
3N7 HN9 H H 0.000 -1.519 -5.435 1.011
3N7 C8 C CR5 0.000 -3.633 -5.444 1.297
3N7 C7 C CR15 0.000 -4.539 -4.441 1.257
3N7 H7 H H 0.000 -5.606 -4.539 1.417
3N7 C12 C CH1 0.000 -3.929 -6.896 1.572
3N7 H12 H H 0.000 -4.978 -7.157 1.768
3N7 C14 C CH2 0.000 -2.869 -7.702 2.327
3N7 H14 H H 0.000 -3.056 -8.627 2.876
3N7 H14A H H 0.000 -1.839 -7.381 2.497
3N7 C13 C CH2 0.000 -3.090 -7.941 0.831
3N7 H13A H H 0.000 -3.747 -8.703 0.407
3N7 H13 H H 0.000 -2.530 -7.457 0.028
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
3N7 C1 n/a C2 START
3N7 H1 C1 . .
3N7 H1A C1 . .
3N7 H1B C1 . .
3N7 C2 C1 N28 .
3N7 N28 C2 C16 .
3N7 C16 N28 N15 .
3N7 N17 C16 C18 .
3N7 HN17 N17 . .
3N7 C18 N17 C27 .
3N7 C27 C18 C26 .
3N7 H27 C27 . .
3N7 C26 C27 C21 .
3N7 C25 C26 N24 .
3N7 H25 C25 . .
3N7 N24 C25 N22 .
3N7 N22 N24 HN22 .
3N7 HN22 N22 . .
3N7 C21 C26 C20 .
3N7 C20 C21 C19 .
3N7 H20 C20 . .
3N7 C19 C20 H19 .
3N7 H19 C19 . .
3N7 N15 C16 C4 .
3N7 C4 N15 N5 .
3N7 C3 C4 H3 .
3N7 H3 C3 . .
3N7 N5 C4 C6 .
3N7 HN5 N5 . .
3N7 C6 N5 N10 .
3N7 N10 C6 N9 .
3N7 N9 N10 C8 .
3N7 HN9 N9 . .
3N7 C8 N9 C12 .
3N7 C7 C8 H7 .
3N7 H7 C7 . .
3N7 C12 C8 C14 .
3N7 H12 C12 . .
3N7 C14 C12 C13 .
3N7 H14 C14 . .
3N7 H14A C14 . .
3N7 C13 C14 H13 .
3N7 H13A C13 . .
3N7 H13 C13 . END
3N7 C2 C3 . ADD
3N7 C6 C7 . ADD
3N7 C12 C13 . ADD
3N7 C18 C19 . ADD
3N7 C21 N22 . 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
3N7 C2 C1 single 1.506 0.020
3N7 H1 C1 single 1.059 0.020
3N7 H1A C1 single 1.059 0.020
3N7 H1B C1 single 1.059 0.020
3N7 N28 C2 double 1.350 0.020
3N7 C2 C3 single 1.390 0.020
3N7 C3 C4 double 1.390 0.020
3N7 H3 C3 single 1.083 0.020
3N7 C4 N15 single 1.350 0.020
3N7 N5 C4 single 1.350 0.020
3N7 C6 N5 single 1.350 0.020
3N7 HN5 N5 single 1.010 0.020
3N7 C6 C7 single 1.387 0.020
3N7 N10 C6 double 1.350 0.020
3N7 C7 C8 double 1.387 0.020
3N7 H7 C7 single 1.083 0.020
3N7 C12 C8 single 1.480 0.020
3N7 C8 N9 single 1.340 0.020
3N7 N9 N10 single 1.402 0.020
3N7 C14 C12 single 1.524 0.020
3N7 C12 C13 single 1.524 0.020
3N7 H12 C12 single 1.099 0.020
3N7 C13 C14 single 1.524 0.020
3N7 H13 C13 single 1.092 0.020
3N7 H13A C13 single 1.092 0.020
3N7 H14 C14 single 1.092 0.020
3N7 H14A C14 single 1.092 0.020
3N7 N15 C16 double 1.350 0.020
3N7 N17 C16 single 1.350 0.020
3N7 C16 N28 single 1.350 0.020
3N7 C18 N17 single 1.350 0.020
3N7 HN17 N17 single 1.010 0.020
3N7 C27 C18 double 1.390 0.020
3N7 C18 C19 single 1.390 0.020
3N7 C19 C20 double 1.390 0.020
3N7 H19 C19 single 1.083 0.020
3N7 C20 C21 single 1.390 0.020
3N7 H20 C20 single 1.083 0.020
3N7 C21 C26 double 1.490 0.020
3N7 C21 N22 single 1.340 0.020
3N7 N22 N24 single 1.402 0.020
3N7 N24 C25 double 1.350 0.020
3N7 C25 C26 single 1.440 0.020
3N7 H25 C25 single 1.083 0.020
3N7 C26 C27 single 1.390 0.020
3N7 H27 C27 single 1.083 0.020
3N7 HN9 N9 single 1.040 0.020
3N7 HN22 N22 single 1.040 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
3N7 H1 C1 H1A 109.470 3.000
3N7 H1 C1 H1B 109.470 3.000
3N7 H1A C1 H1B 109.470 3.000
3N7 H1 C1 C2 109.470 3.000
3N7 H1A C1 C2 109.470 3.000
3N7 H1B C1 C2 109.470 3.000
3N7 C1 C2 N28 120.000 3.000
3N7 C1 C2 C3 120.000 3.000
3N7 N28 C2 C3 120.000 3.000
3N7 C2 N28 C16 120.000 3.000
3N7 N28 C16 N17 120.000 3.000
3N7 N28 C16 N15 120.000 3.000
3N7 N17 C16 N15 120.000 3.000
3N7 C16 N17 HN17 120.000 3.000
3N7 C16 N17 C18 120.000 3.000
3N7 HN17 N17 C18 120.000 3.000
3N7 N17 C18 C27 120.000 3.000
3N7 N17 C18 C19 120.000 3.000
3N7 C27 C18 C19 120.000 3.000
3N7 C18 C27 H27 120.000 3.000
3N7 C18 C27 C26 120.000 3.000
3N7 H27 C27 C26 120.000 3.000
3N7 C27 C26 C25 126.000 3.000
3N7 C27 C26 C21 120.000 3.000
3N7 C25 C26 C21 120.000 3.000
3N7 C26 C25 H25 108.000 3.000
3N7 C26 C25 N24 108.000 3.000
3N7 H25 C25 N24 126.000 3.000
3N7 C25 N24 N22 108.000 3.000
3N7 N24 N22 HN22 108.000 3.000
3N7 N24 N22 C21 108.000 3.000
3N7 HN22 N22 C21 126.000 3.000
3N7 C26 C21 C20 120.000 3.000
3N7 C26 C21 N22 108.000 3.000
3N7 C20 C21 N22 132.000 3.000
3N7 C21 C20 H20 120.000 3.000
3N7 C21 C20 C19 120.000 3.000
3N7 H20 C20 C19 120.000 3.000
3N7 C20 C19 H19 120.000 3.000
3N7 C20 C19 C18 120.000 3.000
3N7 H19 C19 C18 120.000 3.000
3N7 C16 N15 C4 120.000 3.000
3N7 N15 C4 C3 120.000 3.000
3N7 N15 C4 N5 120.000 3.000
3N7 C3 C4 N5 120.000 3.000
3N7 C4 C3 H3 120.000 3.000
3N7 C4 C3 C2 120.000 3.000
3N7 H3 C3 C2 120.000 3.000
3N7 C4 N5 HN5 120.000 3.000
3N7 C4 N5 C6 120.000 3.000
3N7 HN5 N5 C6 120.000 3.000
3N7 N5 C6 N10 108.000 3.000
3N7 N5 C6 C7 126.000 3.000
3N7 N10 C6 C7 108.000 3.000
3N7 C6 N10 N9 108.000 3.000
3N7 N10 N9 HN9 108.000 3.000
3N7 N10 N9 C8 108.000 3.000
3N7 HN9 N9 C8 126.000 3.000
3N7 N9 C8 C7 108.000 3.000
3N7 N9 C8 C12 126.000 3.000
3N7 C7 C8 C12 108.000 3.000
3N7 C8 C7 H7 126.000 3.000
3N7 C8 C7 C6 108.000 3.000
3N7 H7 C7 C6 126.000 3.000
3N7 C8 C12 H12 109.470 3.000
3N7 C8 C12 C14 109.470 3.000
3N7 C8 C12 C13 109.470 3.000
3N7 H12 C12 C14 108.340 3.000
3N7 H12 C12 C13 108.340 3.000
3N7 C14 C12 C13 60.000 3.000
3N7 C12 C14 H14 109.470 3.000
3N7 C12 C14 H14A 109.470 3.000
3N7 C12 C14 C13 60.000 3.000
3N7 H14 C14 H14A 107.900 3.000
3N7 H14 C14 C13 109.470 3.000
3N7 H14A C14 C13 109.470 3.000
3N7 C14 C13 H13A 109.470 3.000
3N7 C14 C13 H13 109.470 3.000
3N7 C14 C13 C12 60.000 3.000
3N7 H13A C13 H13 107.900 3.000
3N7 H13A C13 C12 109.470 3.000
3N7 H13 C13 C12 109.470 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
3N7 var_1 H1B C1 C2 N28 149.708 20.000 1
3N7 CONST_1 C1 C2 C3 C4 180.000 0.000 0
3N7 CONST_2 C1 C2 N28 C16 180.000 0.000 0
3N7 CONST_3 C2 N28 C16 N15 0.000 0.000 0
3N7 var_2 N28 C16 N17 C18 174.543 20.000 1
3N7 var_3 C16 N17 C18 C27 -36.663 20.000 1
3N7 CONST_4 N17 C18 C19 C20 180.000 0.000 0
3N7 CONST_5 N17 C18 C27 C26 180.000 0.000 0
3N7 CONST_6 C18 C27 C26 C21 0.000 0.000 0
3N7 CONST_7 C27 C26 C25 N24 180.000 0.000 0
3N7 CONST_8 C26 C25 N24 N22 0.000 0.000 0
3N7 CONST_9 C25 N24 N22 C21 0.000 0.000 0
3N7 CONST_10 C27 C26 C21 C20 0.000 0.000 0
3N7 CONST_11 C26 C21 N22 N24 0.000 0.000 0
3N7 CONST_12 C26 C21 C20 C19 0.000 0.000 0
3N7 CONST_13 C21 C20 C19 C18 0.000 0.000 0
3N7 CONST_14 N28 C16 N15 C4 0.000 0.000 0
3N7 CONST_15 C16 N15 C4 N5 180.000 0.000 0
3N7 CONST_16 N15 C4 C3 C2 0.000 0.000 0
3N7 var_4 N15 C4 N5 C6 171.983 20.000 1
3N7 var_5 C4 N5 C6 N10 2.777 20.000 1
3N7 CONST_17 N5 C6 C7 C8 180.000 0.000 0
3N7 CONST_18 N5 C6 N10 N9 180.000 0.000 0
3N7 CONST_19 C6 N10 N9 C8 0.000 0.000 0
3N7 CONST_20 N10 N9 C8 C12 180.000 0.000 0
3N7 CONST_21 N9 C8 C7 C6 0.000 0.000 0
3N7 var_6 N9 C8 C12 C14 33.678 20.000 1
3N7 var_7 C8 C12 C13 C14 107.457 20.000 3
3N7 var_8 C8 C12 C14 C13 -107.517 20.000 3
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
3N7 chir_01 C12 C8 C13 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
3N7 plan-1 C2 0.020
3N7 plan-1 C1 0.020
3N7 plan-1 C3 0.020
3N7 plan-1 N28 0.020
3N7 plan-1 C4 0.020
3N7 plan-1 N15 0.020
3N7 plan-1 C16 0.020
3N7 plan-1 H3 0.020
3N7 plan-1 N5 0.020
3N7 plan-1 N17 0.020
3N7 plan-1 HN5 0.020
3N7 plan-1 HN17 0.020
3N7 plan-2 N5 0.020
3N7 plan-2 C4 0.020
3N7 plan-2 C6 0.020
3N7 plan-2 HN5 0.020
3N7 plan-3 C6 0.020
3N7 plan-3 N5 0.020
3N7 plan-3 C7 0.020
3N7 plan-3 N10 0.020
3N7 plan-3 C8 0.020
3N7 plan-3 N9 0.020
3N7 plan-3 H7 0.020
3N7 plan-3 C12 0.020
3N7 plan-3 HN9 0.020
3N7 plan-3 HN5 0.020
3N7 plan-4 N17 0.020
3N7 plan-4 C16 0.020
3N7 plan-4 C18 0.020
3N7 plan-4 HN17 0.020
3N7 plan-5 C18 0.020
3N7 plan-5 N17 0.020
3N7 plan-5 C19 0.020
3N7 plan-5 C27 0.020
3N7 plan-5 C20 0.020
3N7 plan-5 H19 0.020
3N7 plan-5 C21 0.020
3N7 plan-5 H20 0.020
3N7 plan-5 N22 0.020
3N7 plan-5 C26 0.020
3N7 plan-5 N24 0.020
3N7 plan-5 C25 0.020
3N7 plan-5 HN22 0.020
3N7 plan-5 H25 0.020
3N7 plan-5 H27 0.020
3N7 plan-5 HN17 0.020
# ------------------------------------------------------
|
