A1A94

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
I1	C7	sing	2.09Å	1.99Å
C6	C5	doub	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.37Å	Aromatic
C5	C4	sing	1.38Å	1.40Å	Aromatic
C7	C8	doub	1.38Å	1.37Å	Aromatic
C4	C3	sing	1.51Å	1.51Å
C4	C9	doub	1.38Å	1.40Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.53Å	1.55Å
O1	C1	sing	1.43Å	1.39Å
C1	C2	sing	1.53Å	1.56Å
C2	N1	sing	1.46Å	1.49Å
N1	C10	sing	1.38Å	1.39Å
C10	C13	doub	1.40Å	1.43Å	Aromatic
C10	N2	sing	1.33Å	1.37Å	Aromatic
C14	C13	sing	1.46Å	1.43Å	Aromatic
C14	C15	doub	1.34Å	1.38Å	Aromatic
C13	C12	sing	1.41Å	1.42Å	Aromatic
N2	C11	doub	1.32Å	1.37Å	Aromatic
C15	N4	sing	1.37Å	1.40Å	Aromatic
C11	N3	sing	1.32Å	1.34Å	Aromatic
C12	N4	sing	1.37Å	1.39Å	Aromatic
C12	N3	doub	1.33Å	1.36Å	Aromatic
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C11	H12	sing	1.08Å	1.08Å
C15	H14	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å
N4	H15	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)
I1	C7	C6	117.2°	120.0°
I1	C7	C8	118.9°	120.0°
C5	C6	C7	117.5°	120.0°
C6	C5	C4	120.6°	120.0°
C5	C6	H8	121.3°	120.0°
C6	C5	H7	119.7°	120.0°
C6	C7	C8	123.9°	119.9°
C7	C6	H8	121.3°	120.0°
C5	C4	C3	118.8°	119.9°
C5	C4	C9	119.5°	120.0°
C4	C5	H7	119.7°	120.0°
C7	C8	C9	118.5°	120.0°
C7	C8	H9	120.7°	120.0°
C3	C4	C9	121.6°	120.0°
C4	C3	C2	122.1°	109.5°
C4	C3	H5	106.2°	109.5°
C4	C3	H6	106.2°	109.5°
C4	C9	C8	120.1°	120.0°
C4	C9	H10	120.0°	120.0°
C8	C9	H10	120.0°	120.0°
C9	C8	H9	120.8°	120.0°
C3	C2	C1	108.3°	109.5°
C3	C2	N1	110.7°	109.5°
C2	C3	H5	106.2°	109.5°
C2	C3	H6	106.2°	109.5°
C3	C2	H1	109.7°	109.5°
O1	C1	C2	105.9°	109.5°
O1	C1	H4	110.3°	109.5°
O1	C1	H3	110.3°	109.5°
C1	O1	H2	109.5°	114.0°
C1	C2	N1	107.8°	109.5°
C2	C1	H4	110.4°	109.5°
C2	C1	H3	110.4°	109.5°
C1	C2	H1	109.7°	109.5°
C2	N1	C10	122.1°	120.0°
N1	C2	H1	110.6°	109.5°
C2	N1	H11	106.2°	120.0°
N1	C10	C13	121.4°	120.9°
N1	C10	N2	117.6°	120.8°
C10	N1	H11	106.2°	119.9°
C13	C10	N2	121.0°	118.3°
C10	C13	C14	139.3°	135.1°
C10	C13	C12	114.8°	118.7°
C10	N2	C11	117.0°	121.0°
C13	C14	C15	108.5°	106.8°
C14	C13	C12	105.9°	106.2°
C13	C14	H13	125.8°	126.6°
C14	C15	N4	108.7°	109.8°
C15	C14	H13	125.8°	126.6°
C14	C15	H14	125.7°	125.1°
C13	C12	N4	108.7°	107.2°
C13	C12	N3	125.6°	118.5°
N2	C11	N3	128.1°	122.7°
N2	C11	H12	116.0°	118.7°
C15	N4	C12	108.3°	110.0°
N4	C15	H14	125.7°	125.1°
C15	N4	H15	125.9°	125.0°
C11	N3	C12	113.5°	120.7°
N3	C11	H12	116.0°	118.6°
N4	C12	N3	125.7°	134.3°
C12	N4	H15	125.9°	125.0°
H5	C3	H6	109.5°	109.5°
H4	C1	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
I1	C7	C6	C5	179.6°	180.0°
I1	C7	C6	C8	179.4°	180.0°
I1	C7	C8	C9	179.2°	180.0°
I1	C7	C6	H8	0.4°	0.3°
I1	C7	C8	H9	0.8°	0.0°
C5	C6	C7	H8	180.0°	179.8°
C6	C5	C4	H7	180.0°	180.0°
C5	C6	C7	C8	0.2°	0.0°
C6	C5	C4	C3	179.0°	179.9°
C6	C5	C4	C9	0.5°	0.1°
C7	C6	C5	C4	0.0°	0.1°
C6	C7	C8	C9	0.2°	0.1°
C7	C6	C5	H7	180.0°	180.0°
C6	C7	C8	H9	179.8°	180.0°
C5	C4	C3	C9	178.4°	180.0°
C5	C4	C9	C8	0.9°	0.0°
C5	C4	C3	C2	114.2°	90.0°
C5	C4	C3	H5	7.5°	150.0°
C5	C4	C3	H6	124.0°	30.0°
C4	C5	C6	H8	180.0°	179.7°
C5	C4	C9	H10	179.1°	180.0°
C7	C8	C9	C4	0.7°	0.1°
C7	C8	C9	H9	180.0°	180.0°
C8	C7	C6	H8	179.8°	179.8°
C7	C8	C9	H10	179.2°	180.0°
C3	C4	C9	C8	179.3°	180.0°
C4	C3	C2	H5	121.7°	120.0°
C4	C3	C2	H6	121.8°	120.0°
C4	C3	C2	C1	164.3°	175.0°
C4	C3	C2	N1	77.7°	65.0°
C4	C3	H5	H6	114.3°	120.0°
C3	C4	C9	H10	0.7°	0.0°
C4	C3	C2	H1	44.6°	55.0°
C3	C4	C5	H7	1.0°	0.0°
C4	C9	C8	H10	180.0°	180.0°
C9	C4	C3	C2	67.3°	90.0°
C9	C4	C3	H5	170.9°	30.0°
C9	C4	C3	H6	54.4°	150.0°
C9	C4	C5	H7	179.5°	180.0°
C4	C9	C8	H9	179.3°	180.0°
C3	C2	C1	O1	59.7°	55.0°
C3	C2	C1	N1	119.8°	120.0°
C3	C2	C1	H1	119.7°	120.0°
C3	C2	N1	H1	121.8°	120.0°
C3	C2	N1	C10	161.9°	155.0°
C2	C3	H5	H6	114.3°	120.0°
C3	C2	C1	H4	179.2°	175.0°
C3	C2	C1	H3	59.7°	65.0°
C3	C2	N1	H11	76.4°	25.0°
O1	C1	C2	H4	119.5°	120.0°
O1	C1	C2	H3	119.4°	120.0°
O1	C1	C2	N1	179.5°	65.0°
O1	C1	H4	H3	121.6°	120.0°
O1	C1	C2	H1	59.9°	175.0°
C1	C2	N1	H1	119.9°	120.0°
C1	C2	N1	C10	79.9°	85.0°
C1	C2	C3	H5	42.5°	65.0°
C1	C2	C3	H6	74.0°	55.0°
C2	C1	H4	H3	121.7°	120.0°
C1	C2	N1	H11	41.9°	95.0°
C2	C1	O1	H2	180.0°	180.0°
C2	N1	C10	H11	121.7°	180.0°
C2	N1	C10	C13	178.4°	180.0°
C2	N1	C10	N2	1.5°	0.0°
N1	C2	C3	H5	160.5°	55.0°
N1	C2	C3	H6	44.0°	175.0°
N1	C2	C1	H4	61.0°	55.0°
N1	C2	C1	H3	60.1°	175.0°
N1	C10	C13	N2	180.0°	180.0°
N1	C10	C13	C14	0.5°	0.0°
N1	C10	C13	C12	179.9°	180.0°
N1	C10	N2	C11	180.0°	180.0°
C10	N1	C2	H1	40.1°	35.0°
C10	C13	C14	C12	179.4°	180.0°
C10	C13	C14	C15	179.8°	180.0°
C13	C10	N2	C11	0.1°	0.1°
C10	C13	C12	N4	179.7°	180.0°
C10	C13	C12	N3	0.5°	0.0°
C10	C13	C14	H13	0.2°	0.1°
C13	C10	N1	H11	59.8°	0.0°
N2	C10	C13	C14	179.5°	180.0°
N2	C10	C13	C12	0.1°	0.0°
C10	N2	C11	N3	0.3°	0.0°
C10	N2	C11	H12	179.7°	180.0°
N2	C10	N1	H11	120.2°	180.0°
C13	C14	C15	H13	180.0°	179.9°
C13	C14	C15	N4	0.5°	0.1°
C14	C13	C12	N4	0.1°	0.0°
C14	C13	C12	N3	180.0°	180.0°
C13	C14	C15	H14	179.5°	179.9°
C15	C14	C13	C12	0.4°	0.0°
C14	C15	N4	H14	180.0°	180.0°
C14	C15	N4	C12	0.4°	0.1°
C14	C15	N4	H15	179.6°	180.0°
C13	C12	N4	C15	0.2°	0.0°
C13	C12	N3	C11	0.6°	0.0°
C13	C12	N4	N3	179.8°	179.9°
C12	C13	C14	H13	179.6°	180.0°
C13	C12	N4	H15	179.8°	180.0°
N2	C11	N3	H12	180.0°	180.0°
N2	C11	N3	C12	0.5°	0.0°
C15	N4	C12	H15	180.0°	180.0°
C15	N4	C12	N3	179.7°	180.0°
N4	C15	C14	H13	179.5°	180.0°
C11	N3	C12	N4	179.6°	180.0°
C12	N4	C15	H14	179.6°	179.9°
C12	N3	C11	H12	179.5°	179.9°
N3	C12	N4	H15	0.3°	0.1°
H5	C3	C2	H1	77.1°	175.0°
H6	C3	C2	H1	166.4°	65.0°
H8	C6	C5	H7	0.0°	0.2°
H10	C9	C8	H9	0.8°	0.0°
H13	C14	C15	H14	0.5°	0.0°
H4	C1	C2	H1	59.5°	65.0°
H4	C1	O1	H2	60.5°	60.0°
H3	C1	C2	H1	179.4°	55.0°
H3	C1	O1	H2	60.6°	60.0°
H14	C15	N4	H15	0.4°	0.0°
H1	C2	N1	H11	161.8°	145.0°

Release date:	2025-06-11
Definition date:	2024-09-24
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HEO