Skip to main content
. 2024 Feb 8;80(Pt 3):281–288. doi: 10.1107/S2056989024001233
O1—C5 1.236 (3) C12—H12C 0.9800
O2—C13 1.212 (3) C14—H14A 0.9800
O3—C13 1.358 (4) C14—H14B 0.9800
O3—C14 1.447 (4) C14—H14C 0.9800
N1—C1 1.363 (3) C15—C16 1.3900
N1—C9 1.378 (3) C15—C20 1.3900
N1—H1N 0.90 (3) C16—C17 1.3900
C1—C6 1.357 (3) C16—H16A 0.9500
C1—C2 1.499 (3) C17—C18 1.3900
C2—C3 1.533 (4) C17—H17A 0.9500
C2—H2A 0.9900 C18—C19 1.3900
C2—H2B 0.9900 C18—O4 1.400 (3)
C3—C4 1.524 (4) C19—C20 1.3900
C3—C10 1.532 (4) C19—H19A 0.9500
C3—C11 1.535 (4) C20—H20A 0.9500
C4—C5 1.505 (3) O4—C21 1.330 (6)
C4—H4A 0.9900 C21—F2 1.375 (7)
C4—H4B 0.9900 C21—F1 1.379 (8)
C5—C6 1.436 (3) C21—H21A 1.0000
C6—C7 1.512 (3) C15A—C16A 1.3900
C7—C15 1.518 (3) C15A—C20A 1.3900
C7—C8 1.522 (3) C16A—C17A 1.3900
C7—C15A 1.589 (4) C16A—H16B 0.9500
C7—H7 0.97 (3) C17A—C18A 1.3900
C8—C9 1.354 (4) C17A—H17B 0.9500
C8—C13 1.465 (4) C18A—C19A 1.3900
C9—C12 1.501 (4) C18A—O4A 1.399 (4)
C10—H10A 0.9800 C19A—C20A 1.3900
C10—H10B 0.9800 C19A—H19B 0.9500
C10—H10C 0.9800 C20A—H20B 0.9500
C11—H11A 0.9800 O4A—C21A 1.334 (7)
C11—H11B 0.9800 C21A—F2A 1.370 (7)
C11—H11C 0.9800 C21A—F1A 1.379 (9)
C12—H12A 0.9800 C21A—H21B 1.0000
C12—H12B 0.9800
C13—O3—C14 114.9 (3) H12A—C12—H12C 109.5
C1—N1—C9 123.2 (2) H12B—C12—H12C 109.5
C1—N1—H1N 117 (2) O2—C13—O3 121.4 (3)
C9—N1—H1N 119 (2) O2—C13—C8 128.5 (3)
C6—C1—N1 120.3 (2) O3—C13—C8 110.0 (2)
C6—C1—C2 122.7 (2) O3—C14—H14A 109.5
N1—C1—C2 116.9 (2) O3—C14—H14B 109.5
C1—C2—C3 112.34 (19) H14A—C14—H14B 109.5
C1—C2—H2A 109.1 O3—C14—H14C 109.5
C3—C2—H2A 109.1 H14A—C14—H14C 109.5
C1—C2—H2B 109.1 H14B—C14—H14C 109.5
C3—C2—H2B 109.1 C16—C15—C20 120.0
H2A—C2—H2B 107.9 C16—C15—C7 119.0 (2)
C4—C3—C10 110.0 (3) C20—C15—C7 120.9 (2)
C4—C3—C2 108.1 (2) C15—C16—C17 120.0
C10—C3—C2 109.2 (2) C15—C16—H16A 120.0
C4—C3—C11 110.3 (2) C17—C16—H16A 120.0
C10—C3—C11 108.7 (2) C16—C17—C18 120.0
C2—C3—C11 110.6 (3) C16—C17—H17A 120.0
C5—C4—C3 114.5 (2) C18—C17—H17A 120.0
C5—C4—H4A 108.6 C19—C18—C17 120.0
C3—C4—H4A 108.6 C19—C18—O4 116.4 (3)
C5—C4—H4B 108.6 C17—C18—O4 123.6 (3)
C3—C4—H4B 108.6 C18—C19—C20 120.0
H4A—C4—H4B 107.6 C18—C19—H19A 120.0
O1—C5—C6 120.8 (2) C20—C19—H19A 120.0
O1—C5—C4 119.8 (2) C19—C20—C15 120.0
C6—C5—C4 119.5 (2) C19—C20—H20A 120.0
C1—C6—C5 119.9 (2) C15—C20—H20A 120.0
C1—C6—C7 121.2 (2) C21—O4—C18 120.7 (3)
C5—C6—C7 118.9 (2) O4—C21—F2 107.8 (6)
C6—C7—C15 113.7 (3) O4—C21—F1 107.6 (5)
C6—C7—C8 110.86 (19) F2—C21—F1 118.1 (5)
C15—C7—C8 112.6 (3) O4—C21—H21A 107.6
C6—C7—C15A 105.9 (4) F2—C21—H21A 107.6
C8—C7—C15A 108.7 (4) F1—C21—H21A 107.6
C6—C7—H7 107.8 (15) C16A—C15A—C20A 120.0
C15—C7—H7 102.1 (15) C16A—C15A—C7 121.6 (4)
C8—C7—H7 109.2 (15) C20A—C15A—C7 118.3 (4)
C15A—C7—H7 114.3 (16) C17A—C16A—C15A 120.0
C9—C8—C13 120.4 (2) C17A—C16A—H16B 120.0
C9—C8—C7 121.2 (2) C15A—C16A—H16B 120.0
C13—C8—C7 118.4 (2) C16A—C17A—C18A 120.0
C8—C9—N1 119.6 (2) C16A—C17A—H17B 120.0
C8—C9—C12 127.0 (3) C18A—C17A—H17B 120.0
N1—C9—C12 113.4 (2) C19A—C18A—C17A 120.0
C3—C10—H10A 109.5 C19A—C18A—O4A 120.3 (4)
C3—C10—H10B 109.5 C17A—C18A—O4A 119.5 (4)
H10A—C10—H10B 109.5 C18A—C19A—C20A 120.0
C3—C10—H10C 109.5 C18A—C19A—H19B 120.0
H10A—C10—H10C 109.5 C20A—C19A—H19B 120.0
H10B—C10—H10C 109.5 C19A—C20A—C15A 120.0
C3—C11—H11A 109.5 C19A—C20A—H20B 120.0
C3—C11—H11B 109.5 C15A—C20A—H20B 120.0
H11A—C11—H11B 109.5 C21A—O4A—C18A 119.8 (5)
C3—C11—H11C 109.5 O4A—C21A—F2A 110.1 (7)
H11A—C11—H11C 109.5 O4A—C21A—F1A 101.2 (6)
H11B—C11—H11C 109.5 F2A—C21A—F1A 121.3 (7)
C9—C12—H12A 109.5 O4A—C21A—H21B 107.8
C9—C12—H12B 109.5 F2A—C21A—H21B 107.8
H12A—C12—H12B 109.5 F1A—C21A—H21B 107.8
C9—C12—H12C 109.5
C9—N1—C1—C6 10.0 (4) C9—C8—C13—O2 1.7 (4)
C9—N1—C1—C2 −167.7 (2) C7—C8—C13—O2 −175.6 (3)
C6—C1—C2—C3 28.0 (4) C9—C8—C13—O3 −177.0 (2)
N1—C1—C2—C3 −154.2 (2) C7—C8—C13—O3 5.7 (3)
C1—C2—C3—C4 −51.7 (3) C6—C7—C15—C16 −74.8 (3)
C1—C2—C3—C10 −171.3 (3) C8—C7—C15—C16 52.4 (4)
C1—C2—C3—C11 69.1 (3) C6—C7—C15—C20 108.0 (3)
C10—C3—C4—C5 169.0 (2) C8—C7—C15—C20 −124.8 (3)
C2—C3—C4—C5 49.9 (3) C20—C15—C16—C17 0.0
C11—C3—C4—C5 −71.1 (3) C7—C15—C16—C17 −177.2 (4)
C3—C4—C5—O1 158.9 (2) C15—C16—C17—C18 0.0
C3—C4—C5—C6 −23.1 (3) C16—C17—C18—C19 0.0
N1—C1—C6—C5 −176.0 (2) C16—C17—C18—O4 179.9 (4)
C2—C1—C6—C5 1.6 (4) C17—C18—C19—C20 0.0
N1—C1—C6—C7 4.5 (4) O4—C18—C19—C20 −179.9 (3)
C2—C1—C6—C7 −177.9 (2) C18—C19—C20—C15 0.0
O1—C5—C6—C1 173.5 (2) C16—C15—C20—C19 0.0
C4—C5—C6—C1 −4.5 (3) C7—C15—C20—C19 177.1 (4)
O1—C5—C6—C7 −7.0 (4) C19—C18—O4—C21 155.4 (5)
C4—C5—C6—C7 175.0 (2) C17—C18—O4—C21 −24.5 (6)
C1—C6—C7—C15 110.1 (3) C18—O4—C21—F2 −51.8 (7)
C5—C6—C7—C15 −69.4 (3) C18—O4—C21—F1 76.6 (6)
C1—C6—C7—C8 −18.1 (3) C6—C7—C15A—C16A −64.9 (6)
C5—C6—C7—C8 162.4 (2) C8—C7—C15A—C16A 54.3 (6)
C1—C6—C7—C15A 99.6 (4) C6—C7—C15A—C20A 118.7 (4)
C5—C6—C7—C15A −79.9 (4) C8—C7—C15A—C20A −122.1 (4)
C6—C7—C8—C9 20.0 (3) C20A—C15A—C16A—C17A 0.0
C15—C7—C8—C9 −108.7 (3) C7—C15A—C16A—C17A −176.4 (8)
C15A—C7—C8—C9 −96.0 (4) C15A—C16A—C17A—C18A 0.0
C6—C7—C8—C13 −162.7 (2) C16A—C17A—C18A—C19A 0.0
C15—C7—C8—C13 68.6 (3) C16A—C17A—C18A—O4A −175.9 (6)
C15A—C7—C8—C13 81.3 (4) C17A—C18A—C19A—C20A 0.0
C13—C8—C9—N1 174.5 (2) O4A—C18A—C19A—C20A 175.9 (6)
C7—C8—C9—N1 −8.2 (4) C18A—C19A—C20A—C15A 0.0
C13—C8—C9—C12 −5.2 (4) C16A—C15A—C20A—C19A 0.0
C7—C8—C9—C12 172.0 (2) C7—C15A—C20A—C19A 176.5 (8)
C1—N1—C9—C8 −8.1 (4) C19A—C18A—O4A—C21A 75.5 (8)
C1—N1—C9—C12 171.7 (2) C17A—C18A—O4A—C21A −108.6 (7)
C14—O3—C13—O2 −2.9 (4) C18A—O4A—C21A—F2A −66.7 (9)
C14—O3—C13—C8 175.9 (2) C18A—O4A—C21A—F1A 62.8 (8)
HHS Vulnerability Disclosure