A1A50

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.47Å	1.45Å
N1	C2	sing	1.39Å	1.40Å
C2	N2	doub	1.32Å	1.35Å	Aromatic
C2	C3	sing	1.39Å	1.41Å	Aromatic
N2	C15	sing	1.32Å	1.35Å	Aromatic
C11	C10	doub	1.39Å	1.40Å	Aromatic
C11	C12	sing	1.37Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.40Å	Aromatic
C10	C9	sing	1.36Å	1.40Å	Aromatic
C13	C12	sing	1.51Å	1.52Å
C15	C5	doub	1.39Å	1.41Å	Aromatic
C12	C14	doub	1.40Å	1.41Å	Aromatic
C9	C8	doub	1.41Å	1.41Å	Aromatic
C14	C8	sing	1.40Å	1.43Å	Aromatic
C14	S2	sing	1.76Å	1.75Å	Aromatic
C8	C7	sing	1.45Å	1.45Å	Aromatic
C4	C5	sing	1.39Å	1.41Å	Aromatic
C5	N3	sing	1.40Å	1.34Å
S2	C6	sing	1.75Å	1.72Å	Aromatic
C7	C6	doub	1.32Å	1.37Å	Aromatic
C6	S1	sing	1.76Å	1.77Å
O2	S1	doub	1.42Å	1.47Å
N3	S1	sing	1.66Å	1.61Å
S1	O1	doub	1.42Å	1.47Å
C3	H5	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C10	H9	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C13	H12	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C15	H14	sing	1.08Å	1.08Å
C4	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
N1	H4	sing	0.97Å	1.00Å
N3	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C2	120.9°	120.0°
N1	C1	H1	109.5°	109.5°
N1	C1	H2	109.5°	109.5°
N1	C1	H3	109.5°	109.5°
C1	N1	H4	106.5°	120.0°
N1	C2	N2	118.2°	119.6°
N1	C2	C3	119.2°	119.6°
C2	N1	H4	106.6°	120.0°
N2	C2	C3	122.6°	120.7°
C2	N2	C15	118.7°	121.7°
C2	C3	C4	118.2°	119.2°
C2	C3	H5	120.9°	120.4°
N2	C15	C5	123.3°	120.7°
N2	C15	H14	118.4°	119.7°
C10	C11	C12	120.0°	120.2°
C11	C10	C9	121.3°	120.6°
C11	C10	H9	119.4°	119.7°
C10	C11	H10	120.0°	119.9°
C11	C12	C13	118.9°	120.0°
C11	C12	C14	118.4°	120.2°
C12	C11	H10	120.0°	119.9°
C3	C4	C5	120.1°	118.4°
C4	C3	H5	120.9°	120.4°
C3	C4	H6	119.9°	120.8°
C10	C9	C8	120.7°	120.4°
C10	C9	H8	119.7°	119.8°
C9	C10	H9	119.3°	119.7°
C13	C12	C14	122.7°	119.9°
C12	C13	H12	109.5°	109.5°
C12	C13	H11	109.5°	109.4°
C12	C13	H13	109.5°	109.5°
C15	C5	C4	117.1°	119.2°
C15	C5	N3	121.6°	120.4°
C5	C15	H14	118.3°	119.6°
C12	C14	C8	123.2°	119.7°
C12	C14	S2	127.4°	130.6°
C9	C8	C14	116.5°	118.9°
C9	C8	C7	130.5°	129.4°
C8	C9	H8	119.7°	119.8°
C8	C14	S2	109.4°	109.7°
C14	C8	C7	113.1°	111.8°
C14	S2	C6	92.5°	92.2°
C8	C7	C6	111.2°	115.0°
C8	C7	H7	124.4°	122.5°
C4	C5	N3	121.3°	120.4°
C5	C4	H6	120.0°	120.8°
C5	N3	S1	127.9°	120.0°
C5	N3	H15	104.7°	120.0°
S2	C6	C7	113.7°	111.4°
S2	C6	S1	119.6°	124.3°
C7	C6	S1	126.6°	124.3°
C6	C7	H7	124.4°	122.5°
C6	S1	O2	105.2°	106.4°
C6	S1	N3	105.6°	107.2°
C6	S1	O1	102.8°	106.4°
O2	S1	N3	116.5°	106.4°
O2	S1	O1	114.4°	123.2°
N3	S1	O1	110.8°	106.4°
S1	N3	H15	104.7°	120.0°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.4°
H2	C1	H3	109.5°	109.5°
H12	C13	H11	109.5°	109.5°
H12	C13	H13	109.5°	109.5°
H11	C13	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C2	H4	121.6°	179.9°
C1	N1	C2	N2	9.4°	180.0°
C1	N1	C2	C3	170.1°	0.0°
N1	C1	H1	H2	120.0°	120.0°
N1	C1	H1	H3	120.0°	120.0°
N1	C1	H2	H3	120.0°	120.0°
N1	C2	N2	C3	179.4°	179.9°
N1	C2	N2	C15	180.0°	180.0°
N1	C2	C3	C4	179.4°	179.9°
N1	C2	C3	H5	0.6°	0.0°
C2	N1	C1	H1	180.0°	180.0°
C2	N1	C1	H2	60.0°	60.0°
C2	N1	C1	H3	60.0°	60.0°
N2	C2	C3	C4	0.0°	0.1°
C2	N2	C15	C5	0.1°	0.1°
N2	C2	C3	H5	180.0°	180.0°
C2	N2	C15	H14	179.9°	180.0°
N2	C2	N1	H4	131.0°	0.0°
C3	C2	N2	C15	0.6°	0.1°
C2	C3	C4	H5	180.0°	179.9°
C2	C3	C4	C5	1.3°	0.1°
C2	C3	C4	H6	178.7°	179.9°
C3	C2	N1	H4	48.5°	179.9°
N2	C15	C5	H14	180.0°	180.0°
N2	C15	C5	C4	1.4°	0.0°
N2	C15	C5	N3	179.5°	180.0°
C10	C11	C12	H10	180.0°	180.0°
C11	C10	C9	H9	180.0°	180.0°
C10	C11	C12	C13	179.5°	180.0°
C10	C11	C12	C14	0.4°	0.0°
C11	C10	C9	C8	0.7°	0.0°
C11	C10	C9	H8	179.3°	180.0°
C12	C11	C10	C9	0.7°	0.0°
C11	C12	C13	C14	179.9°	179.9°
C11	C12	C14	C8	0.3°	0.1°
C11	C12	C14	S2	179.5°	179.7°
C12	C11	C10	H9	179.3°	180.0°
C11	C12	C13	H12	90.0°	90.1°
C11	C12	C13	H11	150.0°	30.0°
C11	C12	C13	H13	30.0°	149.9°
C3	C4	C5	C15	1.9°	0.1°
C3	C4	C5	H6	180.0°	180.0°
C3	C4	C5	N3	179.9°	180.0°
C10	C9	C8	H8	180.0°	180.0°
C10	C9	C8	C14	0.5°	0.1°
C10	C9	C8	C7	179.9°	180.0°
C9	C10	C11	H10	179.3°	180.0°
C13	C12	C14	C8	179.7°	180.0°
C13	C12	C14	S2	0.5°	0.3°
C13	C12	C11	H10	0.5°	0.0°
C12	C13	H12	H11	120.0°	120.0°
C12	C13	H12	H13	120.0°	120.1°
C12	C13	H11	H13	120.0°	120.0°
C15	C5	C4	N3	178.2°	180.0°
C15	C5	N3	S1	12.0°	45.0°
C15	C5	C4	H6	178.1°	179.9°
C15	C5	N3	H15	134.4°	135.0°
C12	C14	C8	C9	0.3°	0.1°
C12	C14	C8	S2	179.3°	179.7°
C12	C14	C8	C7	180.0°	180.0°
C12	C14	S2	C6	179.9°	180.0°
C14	C12	C11	H10	179.6°	180.0°
C14	C12	C13	H12	90.0°	90.0°
C14	C12	C13	H11	30.0°	150.0°
C14	C12	C13	H13	150.0°	30.1°
C9	C8	C14	C7	179.7°	179.9°
C9	C8	C14	S2	179.6°	179.8°
C9	C8	C7	C6	180.0°	179.9°
C8	C9	C10	H9	179.3°	180.0°
C9	C8	C7	H7	0.0°	0.1°
C8	C14	S2	C6	0.6°	0.3°
C14	C8	C7	C6	0.4°	0.0°
C14	C8	C9	H8	179.5°	179.9°
C14	C8	C7	H7	179.6°	180.0°
S2	C14	C8	C7	0.7°	0.3°
C14	S2	C6	C7	0.4°	0.3°
C14	S2	C6	S1	179.0°	179.9°
C8	C7	C6	S2	0.1°	0.2°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	S1	179.3°	180.0°
C7	C8	C9	H8	0.1°	0.1°
C4	C5	N3	S1	166.1°	135.1°
C5	C4	C3	H5	178.7°	180.0°
C4	C5	C15	H14	178.6°	180.0°
C4	C5	N3	H15	43.7°	45.0°
C5	N3	S1	C6	67.5°	65.1°
C5	N3	S1	O2	48.9°	178.5°
C5	N3	S1	H15	122.4°	179.9°
C5	N3	S1	O1	178.1°	48.5°
N3	C5	C15	H14	0.5°	0.1°
N3	C5	C4	H6	0.1°	0.0°
S2	C6	C7	S1	179.4°	179.7°
S2	C6	S1	O2	32.0°	156.7°
S2	C6	S1	N3	155.7°	89.7°
S2	C6	S1	O1	88.1°	23.8°
S2	C6	C7	H7	179.9°	179.7°
C7	C6	S1	O2	148.7°	23.5°
C7	C6	S1	N3	24.9°	90.0°
C7	C6	S1	O1	91.3°	156.4°
C6	S1	O2	N3	116.6°	114.1°
C6	S1	O2	O1	112.0°	122.9°
C6	S1	N3	O1	110.6°	113.6°
S1	C6	C7	H7	0.7°	0.0°
C6	S1	N3	H15	54.9°	115.0°
O2	S1	N3	O1	133.0°	133.0°
O2	S1	N3	H15	171.3°	1.5°
O1	S1	N3	H15	55.7°	131.4°
H5	C3	C4	H6	1.3°	0.0°
H8	C9	C10	H9	0.7°	0.0°
H1	C1	H2	H3	120.0°	120.0°
H1	C1	N1	H4	58.4°	0.0°
H2	C1	N1	H4	61.6°	120.0°
H3	C1	N1	H4	178.4°	119.9°
H9	C10	C11	H10	0.7°	0.0°
H12	C13	H11	H13	120.0°	120.0°

Release date:	2025-06-11
Definition date:	2024-09-10
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HCQ