A1IEL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	O8	sing	1.45Å	1.46Å
O8	C7	sing	1.35Å	1.36Å
O10	C7	doub	1.22Å	1.21Å
C7	C1	sing	1.47Å	1.41Å
C1	C2	doub	1.40Å	1.39Å	Aromatic
C1	C6	sing	1.40Å	1.44Å	Aromatic
N13	S11	sing	1.66Å	1.81Å
C2	C3	sing	1.37Å	1.42Å	Aromatic
C6	C5	doub	1.37Å	1.39Å	Aromatic
C3	S11	sing	1.76Å	1.82Å
C3	C4	doub	1.39Å	1.44Å	Aromatic
S11	O12	doub	1.42Å	1.50Å
S11	O14	doub	1.42Å	1.45Å
C5	C4	sing	1.39Å	1.44Å	Aromatic
C4	S15	sing	1.76Å	1.77Å
S15	C16	sing	1.81Å	1.84Å
C16	C17	sing	1.51Å	1.51Å
C20	C17	doub	1.38Å	1.42Å	Aromatic
C20	C21	sing	1.38Å	1.41Å	Aromatic
C17	C18	sing	1.38Å	1.41Å	Aromatic
C21	C22	doub	1.38Å	1.40Å	Aromatic
C18	C19	doub	1.38Å	1.41Å	Aromatic
C22	C19	sing	1.38Å	1.41Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C16	H7	sing	1.09Å	1.10Å
C16	H8	sing	1.09Å	1.10Å
C20	H9	sing	1.08Å	1.08Å
N13	H10	sing	0.97Å	1.00Å
N13	H11	sing	0.97Å	1.00Å
C21	H12	sing	1.08Å	1.08Å
C22	H13	sing	1.08Å	1.08Å
C19	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	O8	C7	119.2°	117.0°
O8	C9	H4	109.5°	109.5°
O8	C9	H5	109.5°	109.5°
O8	C9	H6	109.5°	109.5°
O8	C7	O10	121.4°	120.0°
O8	C7	C1	125.5°	120.0°
O10	C7	C1	112.8°	119.9°
C7	C1	C2	119.3°	120.1°
C7	C1	C6	117.3°	120.1°
C2	C1	C6	123.5°	119.8°
C1	C2	C3	119.0°	119.9°
C1	C2	H1	120.5°	120.0°
C1	C6	C5	119.0°	119.9°
C1	C6	H3	120.5°	120.0°
N13	S11	C3	97.7°	107.2°
N13	S11	O12	104.0°	106.4°
N13	S11	O14	104.8°	106.4°
S11	N13	H10	109.5°	120.0°
S11	N13	H11	109.4°	120.0°
C2	C3	S11	114.2°	120.0°
C2	C3	C4	117.6°	120.1°
C3	C2	H1	120.5°	120.1°
C6	C5	C4	118.2°	120.1°
C6	C5	H2	120.9°	120.0°
C5	C6	H3	120.5°	120.1°
S11	C3	C4	128.1°	120.0°
C3	S11	O12	115.6°	106.4°
C3	S11	O14	113.9°	106.4°
C3	C4	C5	122.6°	120.2°
C3	C4	S15	115.7°	119.9°
O12	S11	O14	117.4°	123.1°
C5	C4	S15	121.7°	119.9°
C4	C5	H2	120.9°	120.0°
C4	S15	C16	100.3°	103.0°
S15	C16	C17	117.7°	109.5°
S15	C16	H7	107.4°	109.5°
S15	C16	H8	107.4°	109.5°
C16	C17	C20	123.5°	120.0°
C16	C17	C18	117.6°	120.0°
C17	C16	H7	107.4°	109.5°
C17	C16	H8	107.4°	109.4°
C17	C20	C21	121.0°	120.0°
C20	C17	C18	118.9°	120.0°
C17	C20	H9	119.5°	120.0°
C20	C21	C22	119.8°	120.0°
C21	C20	H9	119.5°	120.0°
C20	C21	H12	120.1°	120.0°
C17	C18	C19	119.8°	120.0°
C17	C18	H15	120.1°	120.0°
C21	C22	C19	119.6°	120.0°
C22	C21	H12	120.1°	120.0°
C21	C22	H13	120.2°	120.0°
C18	C19	C22	120.9°	120.0°
C18	C19	H14	119.6°	120.0°
C19	C18	H15	120.1°	120.0°
C19	C22	H13	120.2°	120.0°
C22	C19	H14	119.6°	120.0°
H4	C9	H5	109.4°	109.4°
H4	C9	H6	109.5°	109.5°
H5	C9	H6	109.5°	109.4°
H7	C16	H8	109.5°	109.4°
H10	N13	H11	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	O8	C7	O10	14.4°	0.0°
C9	O8	C7	C1	160.0°	180.0°
O8	C9	H4	H5	120.0°	120.0°
O8	C9	H4	H6	120.0°	120.0°
O8	C9	H5	H6	120.0°	120.0°
O8	C7	O10	C1	175.0°	179.9°
O8	C7	C1	C2	5.5°	180.0°
O8	C7	C1	C6	175.2°	0.3°
C7	O8	C9	H4	180.0°	60.0°
C7	O8	C9	H5	60.0°	180.0°
C7	O8	C9	H6	60.0°	60.0°
O10	C7	C1	C2	169.2°	0.1°
O10	C7	C1	C6	10.1°	179.8°
C7	C1	C2	C6	179.2°	179.7°
C7	C1	C2	C3	178.9°	179.7°
C7	C1	C6	C5	177.4°	179.7°
C7	C1	C2	H1	1.2°	0.3°
C7	C1	C6	H3	2.6°	0.3°
C1	C2	C3	H1	180.0°	180.0°
C2	C1	C6	C5	1.8°	0.0°
C1	C2	C3	S11	177.3°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C2	C1	C6	H3	178.2°	180.0°
C6	C1	C2	C3	0.4°	0.0°
C1	C6	C5	H3	180.0°	180.0°
C1	C6	C5	C4	3.2°	0.0°
C6	C1	C2	H1	179.6°	180.0°
C1	C6	C5	H2	176.8°	180.0°
N13	S11	C3	C2	1.7°	115.0°
N13	S11	C3	O12	109.6°	113.6°
N13	S11	C3	O14	110.0°	113.5°
N13	S11	C3	C4	174.9°	65.0°
N13	S11	O12	O14	115.2°	122.9°
S11	N13	H10	H11	120.0°	179.9°
C2	C3	S11	C4	176.6°	180.0°
C2	C3	S11	O12	111.3°	1.4°
C2	C3	S11	O14	108.3°	131.5°
C2	C3	C4	C5	2.0°	0.0°
C2	C3	C4	S15	177.6°	180.0°
C6	C5	C4	C3	3.4°	0.0°
C6	C5	C4	H2	180.0°	180.0°
C6	C5	C4	S15	176.1°	179.9°
C3	S11	O12	O14	138.9°	122.9°
S11	C3	C4	C5	178.4°	180.0°
S11	C3	C4	S15	1.1°	0.1°
S11	C3	C2	H1	2.6°	0.0°
C3	S11	N13	H10	180.0°	150.0°
C3	S11	N13	H11	60.0°	30.0°
C4	C3	S11	O12	65.3°	178.6°
C4	C3	S11	O14	75.1°	48.6°
C3	C4	C5	S15	179.5°	179.9°
C3	C4	S15	C16	177.3°	180.0°
C4	C3	C2	H1	179.6°	180.0°
C3	C4	C5	H2	176.6°	180.0°
O12	S11	N13	H10	61.1°	96.4°
O12	S11	N13	H11	58.9°	83.5°
O14	S11	N13	H10	62.7°	36.5°
O14	S11	N13	H11	177.3°	143.6°
C5	C4	S15	C16	3.2°	0.0°
C4	C5	C6	H3	176.8°	180.0°
C4	S15	C16	C17	80.1°	180.0°
S15	C4	C5	H2	3.9°	0.0°
C4	S15	C16	H7	41.1°	60.0°
C4	S15	C16	H8	158.8°	60.0°
S15	C16	C17	H7	121.2°	120.1°
S15	C16	C17	H8	121.2°	120.0°
S15	C16	C17	C20	5.8°	90.0°
S15	C16	C17	C18	175.6°	90.0°
S15	C16	H7	H8	116.3°	120.0°
C16	C17	C20	C18	178.6°	179.9°
C16	C17	C20	C21	179.5°	180.0°
C16	C17	C18	C19	179.7°	180.0°
C17	C16	H7	H8	116.2°	119.9°
C16	C17	C20	H9	0.5°	0.3°
C16	C17	C18	H15	0.3°	0.1°
C17	C20	C21	H9	180.0°	179.7°
C17	C20	C21	C22	0.4°	0.0°
C20	C17	C18	C19	1.0°	0.0°
C20	C17	C16	H7	115.4°	30.0°
C20	C17	C16	H8	127.0°	149.9°
C17	C20	C21	H12	179.6°	179.9°
C20	C17	C18	H15	179.0°	180.0°
C21	C20	C17	C18	0.9°	0.0°
C20	C21	C22	H12	180.0°	179.9°
C20	C21	C22	C19	0.0°	0.0°
C20	C21	C22	H13	180.0°	179.9°
C17	C18	C19	H15	180.0°	179.9°
C17	C18	C19	C22	0.6°	0.0°
C18	C17	C16	H7	63.2°	149.9°
C18	C17	C16	H8	54.4°	30.0°
C18	C17	C20	H9	179.1°	179.7°
C17	C18	C19	H14	179.4°	180.0°
C21	C22	C19	C18	0.1°	0.0°
C21	C22	C19	H13	180.0°	180.0°
C22	C21	C20	H9	179.6°	179.7°
C21	C22	C19	H14	179.9°	180.0°
C18	C19	C22	H14	180.0°	180.0°
C18	C19	C22	H13	179.9°	179.9°
C19	C22	C21	H12	180.0°	180.0°
C22	C19	C18	H15	179.4°	179.9°
H2	C5	C6	H3	3.2°	0.0°
H4	C9	H5	H6	120.0°	120.0°
H9	C20	C21	H12	0.4°	0.3°
H12	C21	C22	H13	0.0°	0.0°
H13	C22	C19	H14	0.1°	0.0°
H14	C19	C18	H15	0.6°	0.0°

Release date:	2025-06-25
Definition date:	2024-06-13
Last modified:	2025-06-20
Release status:	REL
Processing site:	PDBE
Derived from:	9FPV