A1CAS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N8	C7	doub	1.31Å	1.35Å	Aromatic
N8	C9	sing	1.33Å	1.35Å	Aromatic
C7	C6	sing	1.41Å	1.40Å	Aromatic
C9	C10	doub	1.38Å	1.40Å	Aromatic
C6	C3	doub	1.40Å	1.40Å	Aromatic
C6	C5	sing	1.42Å	1.40Å	Aromatic
C3	C2	sing	1.36Å	1.40Å	Aromatic
C10	C5	sing	1.41Å	1.39Å	Aromatic
C10	N11	sing	1.40Å	1.42Å
C5	C4	doub	1.40Å	1.40Å	Aromatic
N11	C12	sing	1.35Å	1.35Å
O13	C12	doub	1.22Å	1.23Å
C2	C1	doub	1.39Å	1.40Å	Aromatic
C12	C14	sing	1.48Å	1.50Å
F24	C21	sing	1.40Å	1.37Å
C4	C1	sing	1.36Å	1.40Å	Aromatic
C15	C14	doub	1.40Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C14	C19	sing	1.40Å	1.41Å	Aromatic
F23	C21	sing	1.40Å	1.36Å
C21	C16	sing	1.51Å	1.54Å
C21	F22	sing	1.40Å	1.37Å
C16	C17	doub	1.38Å	1.40Å	Aromatic
C19	F20	sing	1.35Å	1.34Å
C19	C18	doub	1.38Å	1.40Å	Aromatic
C17	C18	sing	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C18	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
N11	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	N8	C9	121.3°	122.9°
N8	C7	C6	120.5°	120.2°
N8	C7	H8	119.8°	119.9°
N8	C9	C10	120.2°	121.6°
N8	C9	H9	119.9°	119.2°
C7	C6	C3	120.8°	122.0°
C7	C6	C5	119.3°	118.7°
C6	C7	H8	119.8°	119.9°
C9	C10	C5	119.9°	118.4°
C9	C10	N11	119.7°	120.8°
C10	C9	H9	119.9°	119.2°
C3	C6	C5	120.0°	119.3°
C6	C3	C2	119.9°	119.5°
C6	C3	H3	120.0°	120.3°
C6	C5	C10	118.8°	118.2°
C6	C5	C4	119.9°	119.6°
C3	C2	C1	120.3°	121.1°
C3	C2	H2	119.9°	119.5°
C2	C3	H3	120.0°	120.2°
C5	C10	N11	120.4°	120.8°
C10	C5	C4	121.3°	122.2°
C10	N11	C12	118.2°	120.0°
C10	N11	H10	120.9°	120.0°
C5	C4	C1	120.0°	119.5°
C5	C4	H7	120.0°	120.3°
N11	C12	O13	123.1°	120.0°
N11	C12	C14	122.3°	120.0°
C12	N11	H10	120.9°	120.1°
O13	C12	C14	114.7°	120.0°
C2	C1	C4	119.9°	121.0°
C2	C1	H1	120.0°	119.5°
C1	C2	H2	119.8°	119.5°
C12	C14	C15	115.7°	120.1°
C12	C14	C19	123.4°	120.2°
F24	C21	F23	108.2°	109.5°
F24	C21	C16	112.5°	109.5°
F24	C21	F22	107.4°	109.5°
C4	C1	H1	120.1°	119.5°
C1	C4	H7	120.0°	120.2°
C14	C15	C16	120.7°	119.9°
C15	C14	C19	120.9°	119.7°
C14	C15	H4	119.7°	120.1°
C15	C16	C21	118.5°	119.9°
C15	C16	C17	118.8°	120.2°
C16	C15	H4	119.7°	120.1°
C14	C19	F20	122.3°	120.1°
C14	C19	C18	118.9°	119.8°
F23	C21	C16	109.0°	109.4°
F23	C21	F22	110.6°	109.4°
C16	C21	F22	109.1°	109.5°
C21	C16	C17	122.7°	119.9°
C16	C17	C18	121.0°	120.3°
C16	C17	H5	119.5°	119.9°
F20	C19	C18	118.8°	120.1°
C19	C18	C17	119.7°	120.2°
C19	C18	H6	120.2°	119.9°
C18	C17	H5	119.5°	119.8°
C17	C18	H6	120.1°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N8	C7	C6	H8	180.0°	179.9°
C7	N8	C9	C10	0.4°	0.5°
N8	C7	C6	C3	179.9°	180.0°
N8	C7	C6	C5	0.2°	0.3°
C7	N8	C9	H9	179.6°	179.7°
C9	N8	C7	C6	0.4°	0.0°
N8	C9	C10	H9	180.0°	179.2°
N8	C9	C10	C5	0.1°	0.8°
N8	C9	C10	N11	179.3°	179.7°
C9	N8	C7	H8	179.6°	179.9°
C7	C6	C3	C5	179.9°	179.7°
C7	C6	C3	C2	179.9°	179.9°
C7	C6	C5	C10	0.1°	0.0°
C7	C6	C5	C4	179.9°	180.0°
C7	C6	C3	H3	0.1°	0.0°
C9	C10	C5	C6	0.1°	0.5°
C9	C10	C5	N11	179.5°	179.5°
C9	C10	C5	C4	179.9°	179.5°
C9	C10	N11	C12	79.5°	24.7°
C9	C10	N11	H10	100.5°	155.2°
C6	C3	C2	H3	180.0°	180.0°
C3	C6	C5	C10	179.9°	179.7°
C3	C6	C5	C4	0.2°	0.3°
C6	C3	C2	C1	0.1°	0.0°
C6	C3	C2	H2	179.9°	180.0°
C3	C6	C7	H8	0.1°	0.1°
C5	C6	C3	C2	0.1°	0.3°
C6	C5	C10	C4	180.0°	180.0°
C6	C5	C10	N11	179.6°	180.0°
C6	C5	C4	C1	0.2°	0.0°
C5	C6	C3	H3	179.9°	179.7°
C6	C5	C4	H7	179.8°	180.0°
C5	C6	C7	H8	179.8°	179.8°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C4	0.2°	0.3°
C3	C2	C1	H1	179.8°	180.0°
C5	C10	N11	C12	100.0°	154.7°
C10	C5	C4	C1	179.8°	180.0°
C10	C5	C4	H7	0.2°	0.0°
C5	C10	C9	H9	179.9°	180.0°
C5	C10	N11	H10	80.0°	25.4°
N11	C10	C5	C4	0.4°	0.0°
C10	N11	C12	H10	180.0°	179.9°
C10	N11	C12	O13	0.7°	5.5°
C10	N11	C12	C14	179.4°	174.4°
N11	C10	C9	H9	0.7°	0.6°
C5	C4	C1	C2	0.2°	0.3°
C5	C4	C1	H7	180.0°	180.0°
C5	C4	C1	H1	179.8°	180.0°
N11	C12	O13	C14	178.8°	180.0°
N11	C12	C14	C15	141.4°	0.3°
N11	C12	C14	C19	39.4°	180.0°
O13	C12	C14	C15	37.4°	179.8°
O13	C12	C14	C19	141.8°	0.0°
O13	C12	N11	H10	179.3°	174.5°
C2	C1	C4	H1	180.0°	179.7°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C4	H7	179.8°	179.7°
C12	C14	C15	C19	179.2°	179.7°
C12	C14	C15	C16	179.7°	180.0°
C12	C14	C19	F20	0.8°	0.0°
C12	C14	C19	C18	179.8°	179.7°
C12	C14	C15	H4	0.3°	0.0°
C14	C12	N11	H10	0.6°	5.5°
F24	C21	C16	C15	9.4°	30.0°
F24	C21	F23	C16	122.6°	120.0°
F24	C21	F23	F22	117.4°	120.0°
F24	C21	C16	F22	119.0°	120.1°
F24	C21	C16	C17	170.5°	150.0°
C4	C1	C2	H2	179.8°	179.7°
C14	C15	C16	H4	180.0°	180.0°
C14	C15	C16	C21	180.0°	180.0°
C14	C15	C16	C17	0.1°	0.0°
C15	C14	C19	F20	180.0°	179.7°
C15	C14	C19	C18	0.6°	0.6°
C16	C15	C14	C19	0.5°	0.3°
C15	C16	C21	F23	129.4°	150.0°
C15	C16	C21	C17	179.9°	180.0°
C15	C16	C21	F22	109.7°	90.0°
C15	C16	C17	C18	0.4°	0.0°
C15	C16	C17	H5	179.5°	180.0°
C14	C19	F20	C18	179.4°	179.7°
C14	C19	C18	C17	0.2°	0.6°
C19	C14	C15	H4	179.6°	179.7°
C14	C19	C18	H6	179.8°	179.7°
F23	C21	C16	F22	120.9°	119.9°
F23	C21	C16	C17	50.5°	29.9°
C21	C16	C17	C18	179.7°	180.0°
C21	C16	C15	H4	0.0°	0.0°
C21	C16	C17	H5	0.4°	0.1°
F22	C21	C16	C17	70.4°	90.0°
C16	C17	C18	C19	0.3°	0.3°
C16	C17	C18	H5	180.0°	179.9°
C17	C16	C15	H4	179.9°	180.0°
C16	C17	C18	H6	179.7°	180.0°
F20	C19	C18	C17	179.7°	179.7°
F20	C19	C18	H6	0.3°	0.0°
C19	C18	C17	H6	180.0°	179.8°
C19	C18	C17	H5	179.7°	179.7°
H1	C1	C2	H2	0.2°	0.0°
H1	C1	C4	H7	0.2°	0.0°
H2	C2	C3	H3	0.2°	0.0°
H5	C17	C18	H6	0.3°	0.1°

Release date:	2026-02-18
Definition date:	2025-04-25
Last modified:	2026-02-13
Release status:	REL
Processing site:	RCSB
Derived from:	9OCK