A1AEQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.39Å	1.38Å	Aromatic
C1	N7	sing	1.39Å	1.41Å
C2	C3	sing	1.38Å	1.41Å	Aromatic
C3	C4	doub	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.40Å	1.38Å	Aromatic
C4	C10	sing	1.48Å	1.49Å
C5	C6	doub	1.38Å	1.37Å	Aromatic
N7	C8	sing	1.47Å	1.45Å
N7	C9	sing	1.47Å	1.44Å
C10	C11	doub	1.37Å	1.39Å	Aromatic
C10	S14	sing	1.76Å	1.73Å	Aromatic
C11	C12	sing	1.36Å	1.39Å	Aromatic
C12	C13	doub	1.37Å	1.39Å	Aromatic
C13	S14	sing	1.76Å	1.74Å	Aromatic
C13	C15	sing	1.41Å	1.49Å
C15	C16	doub	1.37Å	1.34Å
C15	C19	sing	1.51Å	1.50Å
C16	C17	sing	1.40Å	1.46Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C8	H8	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H81	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H1	sing	1.08Å	1.08Å
C19	H192	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C19	H19	sing	1.09Å	1.10Å
C17	O1	doub	1.22Å	1.48Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.4°	120.2°
C2	C1	N7	126.9°	119.9°
C1	C2	C3	120.0°	120.1°
C1	C2	H2	120.0°	120.0°
C6	C1	N7	113.7°	119.9°
C1	C6	C5	120.7°	120.1°
C1	C6	H6	119.7°	120.0°
C1	N7	C8	119.2°	120.0°
C1	N7	C9	125.8°	120.0°
C2	C3	C4	119.1°	120.0°
C3	C2	H2	120.0°	119.9°
C2	C3	H3	120.4°	120.1°
C3	C4	C5	119.8°	119.8°
C3	C4	C10	128.6°	120.1°
C4	C3	H3	120.4°	120.0°
C5	C4	C10	111.6°	120.1°
C4	C5	C6	121.0°	119.9°
C4	C5	H5	119.5°	120.0°
C4	C10	C11	126.8°	125.1°
C4	C10	S14	123.6°	125.1°
C6	C5	H5	119.5°	120.1°
C5	C6	H6	119.7°	119.9°
C8	N7	C9	115.0°	119.9°
N7	C8	H8	109.5°	109.4°
N7	C8	H82	109.4°	109.5°
N7	C8	H81	109.4°	109.4°
N7	C9	H9	109.5°	109.4°
N7	C9	H91	109.4°	109.5°
N7	C9	H92	109.5°	109.4°
C11	C10	S14	109.6°	109.8°
C10	C11	C12	114.5°	114.8°
C10	C11	H11	122.8°	122.6°
C10	S14	C13	92.7°	91.2°
C11	C12	C13	112.9°	114.7°
C12	C11	H11	122.7°	122.6°
C11	C12	H12	123.6°	122.7°
C12	C13	S14	110.3°	109.6°
C12	C13	C15	130.4°	125.2°
C13	C12	H12	123.5°	122.7°
S14	C13	C15	119.3°	125.2°
C13	C15	C16	118.9°	120.0°
C13	C15	C19	118.7°	120.0°
C16	C15	C19	122.4°	120.0°
C15	C16	C17	121.3°	120.0°
C15	C16	H16	119.3°	120.0°
C15	C19	H192	109.5°	109.4°
C15	C19	H191	109.5°	109.5°
C15	C19	H19	109.5°	109.5°
C17	C16	H16	119.4°	120.0°
C16	C17	H1	119.2°	120.0°
C16	C17	O1	121.6°	120.0°
H8	C8	H82	109.5°	109.5°
H8	C8	H81	109.4°	109.4°
H82	C8	H81	109.5°	109.5°
H9	C9	H91	109.5°	109.5°
H9	C9	H92	109.4°	109.5°
H91	C9	H92	109.5°	109.5°
H1	C17	O1	119.2°	120.0°
H192	C19	H191	109.5°	109.5°
H192	C19	H19	109.4°	109.4°
H191	C19	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	N7	179.9°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C2	C1	C6	C5	0.1°	0.0°
C2	C1	N7	C8	178.3°	0.0°
C2	C1	N7	C9	1.7°	180.0°
C1	C2	C3	H3	179.7°	180.0°
C2	C1	C6	H6	179.9°	180.0°
C6	C1	C2	C3	0.1°	0.0°
C1	C6	C5	C4	0.1°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C6	C1	N7	C8	1.8°	179.7°
C6	C1	N7	C9	178.2°	0.3°
C6	C1	C2	H2	179.9°	180.0°
C1	C6	C5	H5	179.9°	180.0°
N7	C1	C2	C3	179.8°	179.7°
N7	C1	C6	C5	179.9°	179.7°
C1	N7	C8	C9	179.9°	180.0°
N7	C1	C2	H2	0.2°	0.3°
N7	C1	C6	H6	0.0°	0.2°
C1	N7	C8	H8	180.0°	59.9°
C1	N7	C8	H82	60.0°	180.0°
C1	N7	C8	H81	60.0°	60.0°
C1	N7	C9	H9	180.0°	90.0°
C1	N7	C9	H91	60.0°	150.0°
C1	N7	C9	H92	60.0°	30.0°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.5°	0.1°
C2	C3	C4	C10	179.9°	180.0°
C3	C4	C5	C10	179.7°	179.9°
C3	C4	C5	C6	0.3°	0.1°
C3	C4	C10	C11	173.2°	180.0°
C3	C4	C10	S14	7.6°	0.3°
C4	C3	C2	H2	179.6°	180.0°
C3	C4	C5	H5	179.7°	180.0°
C4	C5	C6	H5	180.0°	179.9°
C5	C4	C10	C11	6.5°	0.0°
C5	C4	C10	S14	172.7°	179.6°
C5	C4	C3	H3	179.6°	180.0°
C4	C5	C6	H6	180.0°	179.9°
C10	C4	C5	C6	179.9°	180.0°
C4	C10	C11	S14	179.3°	179.7°
C4	C10	C11	C12	179.7°	180.0°
C4	C10	S14	C13	179.7°	179.9°
C10	C4	C3	H3	0.1°	0.1°
C10	C4	C5	H5	0.0°	0.1°
C4	C10	C11	H11	0.3°	0.0°
N7	C8	H8	H82	120.0°	120.1°
N7	C8	H8	H81	120.0°	119.9°
N7	C8	H82	H81	120.0°	120.0°
C8	N7	C9	H9	0.1°	90.0°
C8	N7	C9	H91	120.1°	30.0°
C8	N7	C9	H92	119.9°	150.0°
C9	N7	C8	H8	0.1°	120.0°
C9	N7	C8	H82	119.9°	0.0°
C9	N7	C8	H81	120.1°	120.1°
N7	C9	H9	H91	120.0°	120.0°
N7	C9	H9	H92	120.0°	119.9°
N7	C9	H91	H92	120.0°	120.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C11	C10	S14	C13	0.4°	0.4°
C10	C11	C12	H12	179.8°	180.0°
S14	C10	C11	C12	0.4°	0.3°
C10	S14	C13	C12	0.3°	0.4°
C10	S14	C13	C15	179.9°	179.9°
S14	C10	C11	H11	179.6°	179.7°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	S14	0.2°	0.2°
C11	C12	C13	C15	179.7°	180.0°
C12	C13	S14	C15	179.6°	179.7°
C12	C13	C15	C16	10.1°	65.1°
C12	C13	C15	C19	169.4°	115.0°
C13	C12	C11	H11	179.8°	180.0°
S14	C13	C15	C16	170.4°	114.6°
S14	C13	C15	C19	10.0°	65.3°
S14	C13	C12	H12	179.9°	179.7°
C13	C15	C16	C19	179.5°	179.9°
C13	C15	C16	C17	179.5°	180.0°
C15	C13	C12	H12	0.3°	0.0°
C13	C15	C16	H16	0.5°	0.1°
C13	C15	C19	H192	180.0°	90.0°
C13	C15	C19	H191	60.0°	150.0°
C13	C15	C19	H19	60.0°	29.9°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	H1	35.6°	0.0°
C16	C15	C19	H192	0.5°	90.1°
C16	C15	C19	H191	120.5°	30.0°
C16	C15	C19	H19	119.5°	150.0°
C15	C16	C17	O1	144.4°	180.0°
C19	C15	C16	C17	0.0°	0.1°
C19	C15	C16	H16	180.0°	180.0°
C15	C19	H192	H191	120.0°	120.1°
C15	C19	H192	H19	120.0°	119.9°
C15	C19	H191	H19	120.0°	120.0°
C16	C17	H1	O1	180.0°	180.0°
H2	C2	C3	H3	0.4°	0.0°
H5	C5	C6	H6	0.0°	0.0°
H8	C8	H82	H81	120.0°	120.0°
H9	C9	H91	H92	120.0°	120.1°
H11	C11	C12	H12	0.2°	0.0°
H16	C16	C17	H1	144.4°	180.0°
H16	C16	C17	O1	35.6°	0.0°
H192	C19	H191	H19	120.0°	120.0°

Release date:	2024-04-03
Definition date:	2024-02-13
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	8VZX