A1A49

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C9	doub	1.38Å	1.41Å	Aromatic
C8	C7	sing	1.38Å	1.41Å	Aromatic
C9	C4	sing	1.38Å	1.41Å	Aromatic
C7	C6	doub	1.38Å	1.41Å	Aromatic
C4	C3	sing	1.51Å	1.52Å
C4	C5	doub	1.38Å	1.41Å	Aromatic
C3	C2	sing	1.53Å	1.54Å
C6	C5	sing	1.38Å	1.41Å	Aromatic
O1	C1	sing	1.43Å	1.41Å
C1	C2	sing	1.53Å	1.54Å
C2	N1	sing	1.47Å	1.45Å
N1	C10	sing	1.38Å	1.40Å
C10	C13	doub	1.40Å	1.41Å	Aromatic
C10	N2	sing	1.33Å	1.35Å	Aromatic
C14	C13	sing	1.46Å	1.44Å	Aromatic
C14	C15	doub	1.34Å	1.37Å	Aromatic
C13	C12	sing	1.41Å	1.42Å	Aromatic
N2	C11	doub	1.32Å	1.34Å	Aromatic
C15	N4	sing	1.37Å	1.39Å	Aromatic
C12	N4	sing	1.37Å	1.38Å	Aromatic
C12	N3	doub	1.33Å	1.36Å	Aromatic
C11	N3	sing	1.32Å	1.33Å	Aromatic
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C11	H13	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
N1	H12	sing	0.97Å	1.00Å
N4	H16	sing	0.97Å	1.00Å
O1	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C8	C7	119.9°	120.0°
C8	C9	C4	120.3°	120.0°
C8	C9	H11	119.9°	120.0°
C9	C8	H10	120.0°	120.0°
C8	C7	C6	120.0°	120.0°
C8	C7	H9	120.0°	120.0°
C7	C8	H10	120.0°	120.1°
C9	C4	C3	118.6°	120.0°
C9	C4	C5	119.7°	120.0°
C4	C9	H11	119.9°	120.0°
C7	C6	C5	120.2°	120.0°
C7	C6	H8	119.9°	120.0°
C6	C7	H9	120.0°	120.0°
C3	C4	C5	121.7°	120.0°
C4	C3	C2	117.8°	109.5°
C4	C3	H5	107.4°	109.5°
C4	C3	H6	107.4°	109.5°
C4	C5	C6	119.9°	120.0°
C4	C5	H7	120.1°	120.0°
C3	C2	C1	109.5°	109.5°
C3	C2	N1	108.6°	109.5°
C2	C3	H5	107.3°	109.5°
C2	C3	H6	107.3°	109.5°
C3	C2	H1	109.1°	109.5°
C5	C6	H8	119.9°	120.0°
C6	C5	H7	120.0°	120.0°
O1	C1	C2	109.7°	109.5°
O1	C1	H3	109.4°	109.5°
O1	C1	H4	109.4°	109.5°
C1	O1	H2	109.5°	114.0°
C1	C2	N1	110.3°	109.5°
C2	C1	H3	109.4°	109.5°
C2	C1	H4	109.4°	109.5°
C1	C2	H1	109.1°	109.5°
C2	N1	C10	123.6°	120.0°
N1	C2	H1	110.3°	109.5°
C2	N1	H12	105.8°	120.0°
N1	C10	C13	119.7°	120.8°
N1	C10	N2	121.2°	120.8°
C10	N1	H12	105.8°	120.0°
C13	C10	N2	119.2°	118.3°
C10	C13	C14	136.9°	135.1°
C10	C13	C12	115.3°	118.7°
C10	N2	C11	119.3°	121.0°
C13	C14	C15	106.6°	106.7°
C14	C13	C12	107.8°	106.2°
C13	C14	H14	126.7°	126.6°
C14	C15	N4	109.1°	109.9°
C15	C14	H14	126.7°	126.6°
C14	C15	H15	125.4°	125.1°
C13	C12	N4	106.6°	107.2°
C13	C12	N3	125.7°	118.5°
N2	C11	N3	127.8°	122.8°
N2	C11	H13	116.1°	118.6°
C15	N4	C12	109.9°	110.0°
N4	C15	H15	125.5°	125.1°
C15	N4	H16	125.0°	125.0°
N4	C12	N3	127.7°	134.3°
C12	N4	H16	125.1°	125.0°
C12	N3	C11	112.7°	120.7°
N3	C11	H13	116.1°	118.6°
H5	C3	H6	109.5°	109.5°
H3	C1	H4	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C8	C7	H10	180.0°	179.9°
C8	C9	C4	H11	180.0°	179.5°
C9	C8	C7	C6	0.1°	0.1°
C8	C9	C4	C3	179.5°	179.5°
C8	C9	C4	C5	0.8°	0.5°
C9	C8	C7	H9	179.9°	179.9°
C7	C8	C9	C4	0.2°	0.2°
C8	C7	C6	H9	180.0°	180.0°
C8	C7	C6	C5	0.7°	0.0°
C8	C7	C6	H8	179.3°	179.7°
C7	C8	C9	H11	179.8°	179.7°
C9	C4	C3	C5	178.7°	180.0°
C9	C4	C3	C2	111.5°	90.0°
C9	C4	C5	C6	1.3°	0.6°
C9	C4	C3	H5	9.7°	30.0°
C9	C4	C3	H6	127.3°	150.0°
C9	C4	C5	H7	178.7°	179.4°
C4	C9	C8	H10	179.8°	179.9°
C7	C6	C5	C4	1.2°	0.3°
C7	C6	C5	H8	180.0°	179.7°
C7	C6	C5	H7	178.8°	179.7°
C6	C7	C8	H10	179.8°	179.8°
C4	C3	C2	H5	121.2°	120.0°
C4	C3	C2	H6	121.2°	120.0°
C3	C4	C5	C6	179.9°	179.5°
C4	C3	C2	C1	167.1°	175.0°
C4	C3	C2	N1	72.4°	65.0°
C4	C3	H5	H6	116.2°	120.0°
C3	C4	C9	H11	0.6°	0.0°
C4	C3	C2	H1	47.8°	55.0°
C3	C4	C5	H7	0.1°	0.6°
C5	C4	C3	C2	69.8°	90.0°
C4	C5	C6	H7	180.0°	180.0°
C5	C4	C3	H5	169.0°	150.0°
C5	C4	C3	H6	51.4°	30.0°
C4	C5	C6	H8	178.8°	180.0°
C5	C4	C9	H11	179.2°	180.0°
C3	C2	C1	O1	59.2°	55.0°
C3	C2	C1	N1	119.4°	120.0°
C3	C2	C1	H1	119.3°	120.0°
C3	C2	N1	H1	119.5°	120.0°
C3	C2	N1	C10	159.4°	155.0°
C2	C3	H5	H6	116.2°	120.0°
C3	C2	C1	H3	179.2°	175.0°
C3	C2	C1	H4	60.9°	65.0°
C3	C2	N1	H12	78.7°	25.1°
C5	C6	C7	H9	179.3°	179.9°
O1	C1	C2	H3	120.1°	120.0°
O1	C1	C2	H4	120.1°	120.0°
O1	C1	C2	N1	178.6°	65.0°
O1	C1	H3	H4	119.9°	120.0°
O1	C1	C2	H1	60.2°	175.0°
C1	C2	N1	H1	120.6°	120.0°
C1	C2	N1	C10	80.7°	85.0°
C1	C2	C3	H5	45.9°	65.0°
C1	C2	C3	H6	71.7°	55.0°
C2	C1	H3	H4	119.9°	120.0°
C1	C2	N1	H12	41.3°	94.9°
C2	C1	O1	H2	180.0°	180.0°
C2	N1	C10	H12	121.9°	179.9°
C2	N1	C10	C13	178.2°	180.0°
C2	N1	C10	N2	2.3°	0.0°
N1	C2	C3	H5	166.4°	55.0°
N1	C2	C3	H6	48.8°	175.0°
N1	C2	C1	H3	61.4°	55.0°
N1	C2	C1	H4	58.5°	175.0°
N1	C10	C13	N2	179.5°	179.9°
N1	C10	C13	C14	0.1°	0.1°
N1	C10	C13	C12	179.7°	180.0°
N1	C10	N2	C11	179.7°	180.0°
C10	N1	C2	H1	39.9°	35.0°
C10	C13	C14	C12	179.6°	180.0°
C10	C13	C14	C15	179.9°	180.0°
C13	C10	N2	C11	0.2°	0.1°
C10	C13	C12	N4	179.9°	180.0°
C10	C13	C12	N3	0.1°	0.0°
C10	C13	C14	H14	0.1°	0.0°
C13	C10	N1	H12	59.8°	0.0°
N2	C10	C13	C14	179.4°	180.0°
N2	C10	C13	C12	0.2°	0.1°
C10	N2	C11	N3	0.1°	0.1°
C10	N2	C11	H13	179.9°	179.9°
N2	C10	N1	H12	119.6°	179.9°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	N4	0.5°	0.0°
C14	C13	C12	N4	0.2°	0.0°
C14	C13	C12	N3	179.6°	180.0°
C13	C14	C15	H15	179.4°	180.0°
C15	C14	C13	C12	0.5°	0.0°
C14	C15	N4	H15	180.0°	180.0°
C14	C15	N4	C12	0.4°	0.1°
C14	C15	N4	H16	179.6°	179.9°
C13	C12	N4	C15	0.1°	0.1°
C13	C12	N4	N3	179.9°	180.0°
C13	C12	N3	C11	0.1°	0.0°
C12	C13	C14	H14	179.5°	180.0°
C13	C12	N4	H16	179.9°	179.9°
N2	C11	N3	C12	0.0°	0.1°
N2	C11	N3	H13	180.0°	180.0°
C15	N4	C12	H16	180.0°	180.0°
C15	N4	C12	N3	180.0°	180.0°
N4	C15	C14	H14	179.5°	180.0°
N4	C12	N3	C11	179.8°	180.0°
C12	N4	C15	H15	179.6°	179.9°
C12	N3	C11	H13	180.0°	180.0°
N3	C12	N4	H16	0.0°	0.0°
H5	C3	C2	H1	73.5°	175.0°
H6	C3	C2	H1	168.9°	65.0°
H8	C6	C5	H7	1.2°	0.0°
H8	C6	C7	H9	0.7°	0.3°
H11	C9	C8	H10	0.2°	0.4°
H14	C14	C15	H15	0.5°	0.0°
H3	C1	C2	H1	59.9°	65.0°
H3	C1	O1	H2	59.9°	60.0°
H4	C1	C2	H1	179.8°	55.0°
H4	C1	O1	H2	60.0°	60.0°
H15	C15	N4	H16	0.4°	0.1°
H1	C2	N1	H12	161.9°	145.1°
H9	C7	C8	H10	0.2°	0.2°

Release date:	2025-06-11
Definition date:	2024-09-09
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HCF