A1EAS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C15	doub	1.22Å	1.20Å
C15	C	sing	1.48Å	1.49Å
C	C1	doub	1.40Å	1.36Å	Aromatic
C	C5	sing	1.40Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.42Å	Aromatic
C5	C4	doub	1.38Å	1.42Å	Aromatic
C2	C3	doub	1.39Å	1.43Å	Aromatic
C4	C3	sing	1.39Å	1.40Å	Aromatic
C3	NE2	sing	1.39Å	1.40Å
NE2	CE1	sing	1.33Å	1.36Å	Aromatic
NE2	CD2	sing	1.36Å	1.41Å	Aromatic
CE1	ND1	doub	1.33Å	1.36Å	Aromatic
CD2	CG	doub	1.35Å	1.45Å	Aromatic
ND1	CG	sing	1.36Å	1.41Å	Aromatic
ND1	C9	sing	1.39Å	1.39Å
C10	C9	doub	1.39Å	1.43Å	Aromatic
C10	C11	sing	1.38Å	1.40Å	Aromatic
C9	C14	sing	1.39Å	1.41Å	Aromatic
C11	C12	doub	1.40Å	1.38Å	Aromatic
C14	C13	doub	1.38Å	1.42Å	Aromatic
C12	C13	sing	1.40Å	1.41Å	Aromatic
C12	C24	sing	1.47Å	1.52Å
C24	O7	doub	1.21Å	1.23Å
C14	H1	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.08Å	1.08Å
CG	H23	sing	1.08Å	1.08Å
CD2	H24	sing	1.08Å	1.08Å
CE1	H25	sing	1.08Å	1.08Å
C1	H26	sing	1.08Å	1.08Å
C2	H27	sing	1.08Å	1.08Å
C4	H28	sing	1.08Å	1.08Å
C5	H29	sing	1.08Å	1.08Å
C15	OXT	sing	1.35Å	1.31Å
OXT	HXT	sing	0.97Å	0.95Å
C24	O1	sing	1.35Å	1.33Å
O1	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C15	C	117.5°	120.0°
O	C15	OXT	118.5°	120.0°
C15	C	C1	122.3°	120.1°
C15	C	C5	121.3°	120.0°
C	C15	OXT	123.8°	120.0°
C1	C	C5	116.0°	119.9°
C	C1	C2	119.5°	119.9°
C	C1	H26	120.3°	120.1°
C	C5	C4	122.9°	119.9°
C	C5	H29	118.6°	120.1°
C1	C2	C3	128.0°	120.0°
C2	C1	H26	120.2°	120.0°
C1	C2	H27	116.0°	120.0°
C5	C4	C3	124.4°	120.1°
C5	C4	H28	117.8°	119.9°
C4	C5	H29	118.5°	120.0°
C2	C3	C4	109.0°	120.1°
C2	C3	NE2	122.8°	119.9°
C3	C2	H27	116.1°	119.9°
C4	C3	NE2	128.1°	120.0°
C3	C4	H28	117.8°	120.0°
C3	NE2	CE1	115.6°	125.9°
C3	NE2	CD2	133.0°	125.9°
CE1	NE2	CD2	111.4°	108.2°
NE2	CE1	ND1	106.3°	108.7°
NE2	CE1	H25	126.8°	125.6°
NE2	CD2	CG	105.4°	107.4°
NE2	CD2	H24	127.3°	126.3°
CE1	ND1	CG	112.4°	108.2°
CE1	ND1	C9	115.4°	125.9°
ND1	CE1	H25	126.8°	125.6°
CD2	CG	ND1	104.4°	107.4°
CD2	CG	H23	127.8°	126.3°
CG	CD2	H24	127.3°	126.3°
CG	ND1	C9	132.1°	125.9°
ND1	CG	H23	127.8°	126.3°
ND1	C9	C10	121.5°	120.0°
ND1	C9	C14	126.2°	119.9°
C9	C10	C11	126.5°	120.1°
C10	C9	C14	112.3°	120.1°
C9	C10	H4	116.7°	120.0°
C10	C11	C12	119.3°	119.9°
C11	C10	H4	116.7°	119.9°
C10	C11	H5	120.4°	120.0°
C9	C14	C13	122.1°	120.0°
C9	C14	H1	118.9°	119.9°
C11	C12	C13	117.4°	119.9°
C11	C12	C24	120.0°	120.1°
C12	C11	H5	120.4°	120.0°
C14	C13	C12	122.2°	119.9°
C13	C14	H1	118.9°	120.0°
C14	C13	H6	118.9°	120.0°
C13	C12	C24	122.6°	120.0°
C12	C13	H6	118.9°	120.1°
C12	C24	O7	119.5°	120.0°
C12	C24	O1	120.3°	120.0°
O7	C24	O1	120.1°	120.0°
C15	OXT	HXT	109.5°	117.0°
C24	O1	H2	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C15	C	OXT	175.7°	179.9°
O	C15	C	C1	170.9°	0.1°
O	C15	C	C5	1.3°	179.7°
O	C15	OXT	HXT	0.0°	0.0°
C15	C	C1	C5	172.5°	179.8°
C15	C	C1	C2	176.9°	180.0°
C15	C	C5	C4	174.1°	179.7°
C15	C	C1	H26	3.1°	0.0°
C15	C	C5	H29	5.9°	0.1°
C	C15	OXT	HXT	175.7°	179.9°
C	C1	C2	H26	180.0°	180.0°
C1	C	C5	C4	1.5°	0.5°
C	C1	C2	C3	4.2°	0.0°
C	C1	C2	H27	175.9°	180.0°
C1	C	C5	H29	178.5°	179.8°
C1	C	C15	OXT	4.8°	180.0°
C5	C	C1	C2	4.3°	0.2°
C	C5	C4	H29	180.0°	179.7°
C	C5	C4	C3	2.3°	0.5°
C5	C	C1	H26	175.7°	179.8°
C	C5	C4	H28	177.7°	179.7°
C5	C	C15	OXT	177.0°	0.2°
C1	C2	C3	H27	180.0°	180.0°
C1	C2	C3	C4	0.5°	0.0°
C1	C2	C3	NE2	178.2°	180.0°
C5	C4	C3	C2	2.6°	0.2°
C5	C4	C3	H28	180.0°	179.8°
C5	C4	C3	NE2	178.8°	179.7°
C2	C3	C4	NE2	178.6°	180.0°
C2	C3	NE2	CE1	7.1°	180.0°
C2	C3	NE2	CD2	173.8°	0.3°
C3	C2	C1	H26	175.8°	180.0°
C2	C3	C4	H28	177.4°	180.0°
C4	C3	NE2	CE1	171.3°	0.0°
C4	C3	NE2	CD2	7.7°	179.7°
C4	C3	C2	H27	179.5°	180.0°
C3	C4	C5	H29	177.7°	179.8°
C3	NE2	CE1	CD2	179.2°	179.7°
C3	NE2	CE1	ND1	178.5°	180.0°
C3	NE2	CD2	CG	179.0°	179.8°
C3	NE2	CD2	H24	1.0°	0.3°
C3	NE2	CE1	H25	1.5°	0.2°
NE2	C3	C2	H27	1.8°	0.0°
NE2	C3	C4	H28	1.2°	0.1°
NE2	CE1	ND1	H25	180.0°	179.8°
CE1	NE2	CD2	CG	2.0°	0.0°
NE2	CE1	ND1	CG	1.7°	0.4°
NE2	CE1	ND1	C9	179.5°	180.0°
CE1	NE2	CD2	H24	178.0°	180.0°
CD2	NE2	CE1	ND1	2.3°	0.3°
NE2	CD2	CG	H24	180.0°	179.9°
NE2	CD2	CG	ND1	0.8°	0.2°
NE2	CD2	CG	H23	179.2°	179.9°
CD2	NE2	CE1	H25	177.7°	179.9°
CE1	ND1	CG	CD2	0.5°	0.4°
CE1	ND1	CG	C9	177.3°	179.6°
CE1	ND1	C9	C10	36.1°	0.5°
CE1	ND1	C9	C14	143.7°	180.0°
CE1	ND1	CG	H23	179.4°	180.0°
CD2	CG	ND1	H23	180.0°	179.7°
CD2	CG	ND1	C9	177.8°	180.0°
CG	ND1	C9	C10	141.1°	179.0°
CG	ND1	C9	C14	39.1°	0.5°
ND1	CG	CD2	H24	179.2°	179.7°
CG	ND1	CE1	H25	178.2°	179.8°
ND1	C9	C10	C14	179.8°	179.5°
ND1	C9	C10	C11	178.4°	179.8°
ND1	C9	C14	C13	177.6°	180.0°
ND1	C9	C14	H1	2.4°	0.1°
ND1	C9	C10	H4	1.6°	0.5°
C9	ND1	CG	H23	2.1°	0.4°
C9	ND1	CE1	H25	0.5°	0.2°
C9	C10	C11	H4	180.0°	179.2°
C9	C10	C11	C12	4.2°	0.5°
C10	C9	C14	C13	2.6°	0.5°
C10	C9	C14	H1	177.4°	179.5°
C9	C10	C11	H5	175.7°	179.5°
C11	C10	C9	C14	1.4°	0.8°
C10	C11	C12	H5	180.0°	180.0°
C10	C11	C12	C13	2.9°	0.0°
C10	C11	C12	C24	176.8°	179.7°
C9	C14	C13	H1	180.0°	179.9°
C9	C14	C13	C12	3.9°	0.0°
C14	C9	C10	H4	178.6°	180.0°
C9	C14	C13	H6	176.1°	180.0°
C11	C12	C13	C14	0.9°	0.3°
C11	C12	C13	C24	179.7°	179.7°
C11	C12	C24	O7	35.3°	179.7°
C12	C11	C10	H4	175.8°	179.7°
C11	C12	C13	H6	179.1°	179.7°
C11	C12	C24	O1	147.0°	0.3°
C14	C13	C12	H6	180.0°	180.0°
C14	C13	C12	C24	179.4°	180.0°
C13	C12	C24	O7	144.4°	0.0°
C12	C13	C14	H1	176.1°	179.9°
C13	C12	C11	H5	177.1°	180.0°
C13	C12	C24	O1	33.3°	180.0°
C12	C24	O7	O1	177.7°	180.0°
C24	C12	C11	H5	3.2°	0.3°
C24	C12	C13	H6	0.6°	0.0°
C12	C24	O1	H2	177.6°	180.0°
O7	C24	O1	H2	0.0°	0.1°
H1	C14	C13	H6	3.9°	0.1°
H4	C10	C11	H5	4.2°	0.2°
H23	CG	CD2	H24	0.8°	0.1°
H26	C1	C2	H27	4.2°	0.0°
H28	C4	C5	H29	2.3°	0.0°

Release date:	2024-12-04
Definition date:	2024-08-19
Last modified:	2024-11-29
Release status:	REL
Processing site:	PDBC
Derived from:	9J1B