A1EHN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.53Å	1.53Å
C2	C4	sing	1.51Å	1.54Å
C4	C5	doub	1.33Å	1.35Å	Aromatic
C5	N6	sing	1.38Å	1.38Å	Aromatic
N6	C7	sing	1.36Å	1.38Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C8	C9	doub	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.39Å	Aromatic
C10	C11	doub	1.37Å	1.40Å	Aromatic
C11	S12	sing	1.76Å	1.76Å
S12	C13	sing	1.82Å	1.83Å
C13	C14	sing	1.51Å	1.53Å
C14	O15	sing	1.34Å	1.26Å
C14	O16	doub	1.21Å	1.26Å
C11	C17	sing	1.40Å	1.39Å	Aromatic
C13	C2	sing	1.53Å	1.56Å
C17	C4	sing	1.46Å	1.44Å	Aromatic
C17	C7	doub	1.40Å	1.40Å	Aromatic
C1	H1A	sing	1.09Å	1.10Å
C1	H1C	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C13	H13	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C3	H3B	sing	1.09Å	1.10Å
C3	H3C	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
N6	H6	sing	0.97Å	1.00Å
O15	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	108.2°	109.4°
C1	C2	C4	108.3°	109.4°
C1	C2	C13	110.3°	109.4°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1C	109.5°	109.4°
C2	C1	H1B	109.5°	109.5°
C3	C2	C4	111.9°	109.4°
C3	C2	C13	110.3°	109.4°
C2	C3	H3A	109.5°	109.5°
C2	C3	H3B	109.5°	109.4°
C2	C3	H3C	109.5°	109.4°
C2	C4	C5	134.6°	131.9°
C4	C2	C13	107.9°	109.8°
C2	C4	C17	118.8°	122.6°
C4	C5	N6	110.3°	110.2°
C5	C4	C17	106.6°	105.5°
C4	C5	H5	124.8°	124.9°
C5	N6	C7	108.4°	110.4°
N6	C5	H5	124.8°	125.0°
C5	N6	H6	125.8°	124.8°
N6	C7	C8	132.2°	136.1°
N6	C7	C17	107.4°	105.7°
C7	N6	H6	125.8°	124.8°
C7	C8	C9	118.3°	117.6°
C8	C7	C17	120.3°	118.2°
C7	C8	H8	120.9°	121.2°
C8	C9	C10	121.7°	123.7°
C9	C8	H8	120.9°	121.2°
C8	C9	H9	119.1°	118.1°
C9	C10	C11	120.2°	119.9°
C9	C10	H10	119.9°	120.1°
C10	C9	H9	119.1°	118.2°
C10	C11	S12	123.1°	126.3°
C10	C11	C17	118.3°	116.7°
C11	C10	H10	119.9°	120.1°
C11	S12	C13	97.6°	102.3°
S12	C11	C17	118.7°	117.0°
S12	C13	C14	108.9°	109.1°
S12	C13	C2	113.8°	111.4°
S12	C13	H13	105.0°	109.0°
C13	C14	O15	116.9°	120.0°
C13	C14	O16	117.5°	120.0°
C14	C13	C2	113.0°	109.1°
C14	C13	H13	108.0°	109.1°
O15	C14	O16	125.6°	120.0°
C14	O15	H1	109.5°	117.1°
C11	C17	C4	131.4°	127.7°
C11	C17	C7	121.3°	124.1°
C2	C13	H13	107.7°	109.1°
C4	C17	C7	107.3°	108.3°
H1A	C1	H1C	109.4°	109.4°
H1A	C1	H1B	109.5°	109.5°
H1C	C1	H1B	109.5°	109.5°
H3A	C3	H3B	109.5°	109.5°
H3A	C3	H3C	109.4°	109.5°
H3B	C3	H3C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	119.3°	119.8°
C1	C2	C3	C13	120.6°	119.8°
C1	C2	C4	C13	119.4°	120.1°
C1	C2	C4	C5	30.0°	28.6°
C1	C2	C13	S12	178.7°	179.2°
C1	C2	C13	C14	53.8°	60.3°
C1	C2	C4	C17	149.6°	151.4°
C2	C1	H1A	H1C	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.1°
C2	C1	H1C	H1B	120.0°	120.0°
C1	C2	C13	H13	65.4°	58.8°
C1	C2	C3	H3A	180.0°	54.5°
C1	C2	C3	H3B	60.0°	174.5°
C1	C2	C3	H3C	60.0°	65.6°
C3	C2	C4	C13	121.5°	120.1°
C3	C2	C4	C5	89.1°	91.2°
C3	C2	C13	S12	59.3°	61.0°
C3	C2	C13	C14	65.6°	59.5°
C3	C2	C4	C17	91.2°	88.8°
C3	C2	C1	H1A	180.0°	59.8°
C3	C2	C1	H1C	60.0°	60.2°
C3	C2	C1	H1B	60.0°	179.9°
C3	C2	C13	H13	175.2°	178.6°
C2	C3	H3A	H3B	120.0°	120.0°
C2	C3	H3A	H3C	120.0°	120.0°
C2	C3	H3B	H3C	120.0°	119.9°
C2	C4	C5	C17	179.7°	180.0°
C2	C4	C5	N6	179.7°	179.9°
C4	C2	C13	S12	63.2°	59.1°
C4	C2	C13	C14	172.0°	179.6°
C2	C4	C17	C11	3.7°	0.0°
C2	C4	C17	C7	179.9°	179.8°
C4	C2	C1	H1A	58.5°	179.6°
C4	C2	C1	H1C	178.5°	59.7°
C4	C2	C1	H1B	61.5°	60.3°
C4	C2	C13	H13	52.7°	61.3°
C4	C2	C3	H3A	60.8°	174.3°
C4	C2	C3	H3B	59.2°	65.7°
C4	C2	C3	H3C	179.2°	54.3°
C2	C4	C5	H5	0.3°	0.0°
C4	C5	N6	H5	180.0°	179.9°
C4	C5	N6	C7	0.1°	0.1°
C5	C4	C17	C11	176.6°	180.0°
C5	C4	C2	C13	149.4°	148.7°
C5	C4	C17	C7	0.2°	0.2°
C4	C5	N6	H6	179.9°	180.0°
C5	N6	C7	H6	180.0°	180.0°
C5	N6	C7	C8	176.1°	179.8°
N6	C5	C4	C17	0.0°	0.1°
C5	N6	C7	C17	0.2°	0.2°
N6	C7	C8	C17	175.9°	180.0°
N6	C7	C8	C9	176.0°	179.8°
N6	C7	C17	C11	177.1°	179.9°
N6	C7	C17	C4	0.2°	0.3°
C7	N6	C5	H5	179.8°	179.8°
N6	C7	C8	H8	4.0°	0.0°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.0°	0.4°
C8	C7	C17	C11	0.3°	0.1°
C8	C7	C17	C4	176.6°	179.7°
C7	C8	C9	H9	180.0°	179.9°
C8	C7	N6	H6	3.9°	0.2°
C8	C9	C10	H9	180.0°	179.5°
C8	C9	C10	C11	0.0°	0.5°
C9	C8	C7	C17	0.1°	0.2°
C8	C9	C10	H10	180.0°	179.7°
C9	C10	C11	H10	180.0°	179.8°
C9	C10	C11	S12	179.6°	179.6°
C9	C10	C11	C17	0.1°	0.3°
C10	C9	C8	H8	180.0°	179.7°
C10	C11	S12	C17	179.5°	179.9°
C10	C11	S12	C13	156.7°	154.4°
C10	C11	C17	C4	175.8°	179.6°
C10	C11	C17	C7	0.3°	0.1°
C11	C10	C9	H9	180.0°	180.0°
C11	S12	C13	C14	175.1°	176.2°
C11	S12	C13	C2	57.9°	55.7°
S12	C11	C17	C4	3.7°	0.5°
S12	C11	C17	C7	179.7°	179.8°
S12	C11	C10	H10	0.4°	0.2°
C11	S12	C13	H13	59.6°	64.7°
S12	C13	C14	C2	127.5°	121.9°
S12	C13	C14	H13	113.5°	119.0°
S12	C13	C14	O15	37.9°	32.9°
S12	C13	C14	O16	140.7°	147.1°
C13	S12	C11	C17	23.9°	25.7°
S12	C13	C2	H13	115.9°	120.4°
C13	C14	O15	O16	178.5°	180.0°
C14	C13	C2	H13	119.2°	119.1°
C13	C14	O15	H1	178.5°	180.0°
O15	C14	C13	C2	89.6°	89.0°
O15	C14	C13	H13	151.4°	151.9°
O16	C14	C13	C2	91.8°	91.0°
O16	C14	C13	H13	27.2°	28.1°
O16	C14	O15	H1	0.0°	0.0°
C11	C17	C4	C7	176.4°	179.8°
C17	C11	C10	H10	179.9°	179.9°
C13	C2	C4	C17	30.3°	31.3°
C13	C2	C1	H1A	59.3°	60.0°
C13	C2	C1	H1C	60.6°	180.0°
C13	C2	C1	H1B	179.4°	60.1°
C13	C2	C3	H3A	59.3°	65.3°
C13	C2	C3	H3B	179.3°	54.7°
C13	C2	C3	H3C	60.7°	174.6°
C17	C4	C5	H5	180.0°	180.0°
C17	C7	C8	H8	179.9°	180.0°
C17	C7	N6	H6	179.8°	179.8°
H1A	C1	H1C	H1B	120.0°	120.0°
H10	C10	C9	H9	0.0°	0.2°
H3A	C3	H3B	H3C	120.0°	120.1°
H5	C5	N6	H6	0.1°	0.1°
H8	C8	C9	H9	0.0°	0.2°

Release date:	2025-07-23
Definition date:	2024-12-11
Last modified:	2025-08-22
Release status:	REL
Processing site:	PDBC
Derived from:	9KXB