A1IUC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	doub	1.36Å	1.37Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.40Å	1.42Å	Aromatic
O2	S	doub	1.42Å	1.47Å
O1	C4	sing	1.43Å	1.44Å
O1	C3	sing	1.36Å	1.37Å
C14	C15	doub	1.36Å	1.37Å	Aromatic
C4	C5	sing	1.51Å	1.50Å
C11	C3	doub	1.41Å	1.43Å	Aromatic
C11	C16	sing	1.42Å	1.43Å	Aromatic
C3	C2	sing	1.37Å	1.38Å	Aromatic
C15	C16	sing	1.41Å	1.42Å	Aromatic
C16	C	doub	1.40Å	1.43Å	Aromatic
C2	C1	doub	1.39Å	1.38Å	Aromatic
C	C1	sing	1.36Å	1.37Å	Aromatic
C	S	sing	1.76Å	1.66Å
S	O	doub	1.42Å	1.45Å
S	O3	sing	1.52Å	1.44Å
C5	C10	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C4	H9	sing	1.09Å	1.10Å
C4	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.08Å	1.08Å
C8	H12	sing	1.08Å	1.08Å
C7	H13	sing	1.08Å	1.08Å
O3	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	C14	120.6°	121.0°
C13	C12	C11	120.9°	119.7°
C13	C12	H5	119.5°	120.2°
C12	C13	H8	119.7°	119.5°
C13	C14	C15	120.6°	121.0°
C13	C14	H7	119.7°	119.5°
C14	C13	H8	119.7°	119.5°
C12	C11	C3	122.7°	121.3°
C12	C11	C16	118.5°	119.4°
C11	C12	H5	119.6°	120.1°
O2	S	C	106.3°	106.4°
O2	S	O	110.3°	123.2°
O2	S	O3	112.6°	106.4°
C4	O1	C3	118.0°	117.0°
O1	C4	C5	109.7°	109.5°
O1	C4	H9	109.4°	109.4°
O1	C4	H10	109.4°	109.5°
O1	C3	C11	114.1°	120.2°
O1	C3	C2	124.9°	120.2°
C14	C15	C16	121.1°	119.6°
C14	C15	H6	119.5°	120.1°
C15	C14	H7	119.7°	119.6°
C4	C5	C10	120.4°	120.0°
C4	C5	C6	121.0°	120.0°
C5	C4	H9	109.4°	109.5°
C5	C4	H10	109.4°	109.5°
C3	C11	C16	118.8°	119.3°
C11	C3	C2	121.0°	119.5°
C11	C16	C15	118.2°	119.4°
C11	C16	C	117.7°	119.4°
C3	C2	C1	120.1°	120.9°
C3	C2	H2	119.9°	119.5°
C15	C16	C	124.0°	121.2°
C16	C15	H6	119.5°	120.2°
C16	C	C1	121.0°	119.7°
C16	C	S	122.5°	120.1°
C2	C1	C	121.2°	121.1°
C2	C1	H1	119.4°	119.4°
C1	C2	H2	120.0°	119.6°
C1	C	S	116.5°	120.1°
C	C1	H1	119.4°	119.5°
C	S	O	106.1°	106.4°
C	S	O3	106.5°	107.2°
O	S	O3	114.5°	106.4°
S	O3	H14	109.5°	113.9°
C10	C5	C6	118.7°	120.0°
C5	C10	C9	120.6°	120.0°
C5	C10	H11	119.7°	120.0°
C5	C6	C7	120.7°	120.0°
C5	C6	H3	119.7°	120.1°
C10	C9	C8	120.2°	120.0°
C10	C9	H4	119.9°	120.0°
C9	C10	H11	119.7°	120.0°
C6	C7	C8	120.2°	120.0°
C7	C6	H3	119.7°	119.9°
C6	C7	H13	119.9°	120.0°
C9	C8	C7	119.7°	120.0°
C8	C9	H4	119.9°	120.0°
C9	C8	H12	120.2°	120.0°
C7	C8	H12	120.2°	120.0°
C8	C7	H13	119.9°	120.0°
H9	C4	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C14	H8	180.0°	179.5°
C13	C12	C11	H5	180.0°	179.9°
C12	C13	C14	C15	1.1°	0.4°
C13	C12	C11	C3	178.5°	180.0°
C13	C12	C11	C16	1.3°	0.3°
C12	C13	C14	H7	178.9°	179.7°
C14	C13	C12	C11	0.3°	0.5°
C13	C14	C15	H7	180.0°	179.8°
C13	C14	C15	C16	0.2°	0.2°
C14	C13	C12	H5	179.7°	179.5°
C13	C14	C15	H6	179.8°	179.8°
C12	C11	C3	O1	0.7°	0.1°
C12	C11	C3	C16	179.7°	179.7°
C12	C11	C3	C2	179.3°	179.9°
C12	C11	C16	C15	2.1°	0.0°
C12	C11	C16	C	177.8°	180.0°
C11	C12	C13	H8	179.7°	180.0°
O2	S	C	C16	68.2°	36.5°
O2	S	C	C1	112.0°	143.6°
O2	S	C	O	117.4°	132.9°
O2	S	C	O3	120.2°	113.5°
O2	S	O	O3	128.2°	123.0°
O2	S	O3	H14	0.0°	66.5°
O1	C4	C5	H9	120.0°	120.0°
O1	C4	C5	H10	120.0°	120.0°
C4	O1	C3	C11	178.4°	180.0°
C4	O1	C3	C2	1.6°	0.0°
O1	C4	C5	C10	140.5°	90.0°
O1	C4	C5	C6	40.7°	90.0°
O1	C4	H9	H10	119.9°	120.0°
C3	O1	C4	C5	85.6°	180.0°
O1	C3	C11	C2	179.9°	180.0°
O1	C3	C11	C16	179.0°	179.7°
O1	C3	C2	C1	179.1°	180.0°
O1	C3	C2	H2	0.9°	0.0°
C3	O1	C4	H9	34.5°	60.0°
C3	O1	C4	H10	154.4°	60.0°
C14	C15	C16	C11	1.3°	0.0°
C14	C15	C16	H6	180.0°	180.0°
C14	C15	C16	C	178.5°	180.0°
C15	C14	C13	H8	178.9°	180.0°
C4	C5	C10	C6	178.8°	180.0°
C4	C5	C10	C9	178.5°	180.0°
C4	C5	C6	C7	177.9°	179.9°
C4	C5	C6	H3	2.1°	0.3°
C5	C4	H9	H10	119.9°	120.0°
C4	C5	C10	H11	1.5°	0.0°
C3	C11	C16	C15	177.7°	179.7°
C3	C11	C16	C	2.4°	0.3°
C11	C3	C2	C1	1.0°	0.0°
C11	C3	C2	H2	179.0°	180.0°
C3	C11	C12	H5	1.5°	0.0°
C16	C11	C3	C2	0.9°	0.3°
C11	C16	C15	C	179.9°	180.0°
C11	C16	C	C1	2.1°	0.1°
C11	C16	C	S	177.7°	180.0°
C16	C11	C12	H5	178.7°	179.7°
C11	C16	C15	H6	178.6°	180.0°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	C	1.3°	0.2°
C3	C2	C1	H1	178.7°	180.0°
C15	C16	C	C1	178.0°	179.9°
C15	C16	C	S	2.2°	0.0°
C16	C15	C14	H7	179.8°	180.0°
C16	C	C1	C2	0.3°	0.2°
C16	C	C1	S	179.8°	179.9°
C16	C	S	O	174.3°	96.4°
C16	C	S	O3	52.0°	150.0°
C16	C	C1	H1	179.7°	179.9°
C	C16	C15	H6	1.5°	0.0°
C2	C1	C	H1	180.0°	179.7°
C2	C1	C	S	179.5°	179.7°
C1	C	S	O	5.5°	83.5°
C1	C	S	O3	127.8°	30.1°
C	C1	C2	H2	178.7°	179.8°
C	S	O	O3	117.1°	114.1°
S	C	C1	H1	0.5°	0.0°
C	S	O3	H14	116.1°	180.0°
O	S	O3	H14	127.0°	66.5°
C5	C10	C9	H11	180.0°	180.0°
C10	C5	C6	C7	1.0°	0.0°
C5	C10	C9	C8	0.5°	0.2°
C10	C5	C6	H3	179.1°	179.7°
C5	C10	C9	H4	179.5°	179.7°
C10	C5	C4	H9	20.5°	30.0°
C10	C5	C4	H10	99.4°	150.0°
C6	C5	C10	C9	0.3°	0.0°
C5	C6	C7	H3	180.0°	179.7°
C5	C6	C7	C8	0.8°	0.4°
C6	C5	C4	H9	160.7°	150.0°
C6	C5	C4	H10	79.4°	29.9°
C6	C5	C10	H11	179.7°	180.0°
C5	C6	C7	H13	179.2°	179.7°
C10	C9	C8	H4	180.0°	179.4°
C10	C9	C8	C7	0.6°	0.6°
C10	C9	C8	H12	179.4°	179.4°
C6	C7	C8	C9	0.1°	0.7°
C6	C7	C8	H13	180.0°	179.9°
C6	C7	C8	H12	179.9°	179.3°
C9	C8	C7	H12	180.0°	180.0°
C8	C9	C10	H11	179.5°	179.7°
C9	C8	C7	H13	180.0°	179.4°
C8	C7	C6	H3	179.2°	180.0°
C7	C8	C9	H4	179.4°	180.0°
H1	C1	C2	H2	1.3°	0.1°
H3	C6	C7	H13	0.8°	0.1°
H4	C9	C10	H11	0.5°	0.3°
H4	C9	C8	H12	0.6°	0.1°
H5	C12	C13	H8	0.3°	0.1°
H6	C15	C14	H7	0.2°	0.0°
H7	C14	C13	H8	1.1°	0.2°
H12	C8	C7	H13	0.0°	0.6°

Release date:	2025-11-26
Definition date:	2024-11-15
Last modified:	2025-11-21
Release status:	REL
Processing site:	PDBE
Derived from:	9HF4