A1I6H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	sing	1.51Å	1.51Å
C7	C6	sing	1.51Å	1.49Å
C8	C9	doub	1.38Å	1.39Å	Aromatic
C8	C13	sing	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
F2	C14	sing	1.40Å	1.36Å
C13	C12	doub	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C12	C14	sing	1.51Å	1.50Å
C6	N1	sing	1.37Å	1.41Å
C6	N	doub	1.29Å	1.33Å
C14	F	sing	1.40Å	1.34Å
C14	F1	sing	1.40Å	1.34Å
N1	S	sing	1.67Å	1.63Å
N	C4	sing	1.36Å	1.40Å
C4	C5	doub	1.40Å	1.40Å	Aromatic
C4	C3	sing	1.40Å	1.41Å	Aromatic
O1	S	doub	1.42Å	1.43Å
S	C3	sing	1.77Å	1.76Å
S	O	doub	1.42Å	1.43Å
C5	C	sing	1.38Å	1.38Å	Aromatic
C3	C2	doub	1.37Å	1.39Å	Aromatic
C	C1	doub	1.38Å	1.37Å	Aromatic
C2	C1	sing	1.39Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C5	H9	sing	1.08Å	1.08Å
C	H10	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	107.5°	109.5°
C7	C8	C9	120.8°	120.0°
C7	C8	C13	120.1°	120.0°
C8	C7	H3	110.0°	109.4°
C8	C7	H4	110.0°	109.5°
C7	C6	N1	115.4°	118.2°
C7	C6	N	116.1°	118.2°
C6	C7	H3	110.0°	109.5°
C6	C7	H4	110.0°	109.5°
C9	C8	C13	119.0°	120.0°
C8	C9	C10	120.7°	120.0°
C8	C9	H5	119.6°	120.1°
C8	C13	C12	120.8°	120.0°
C8	C13	H8	119.6°	120.0°
C9	C10	C11	119.9°	120.0°
C10	C9	H5	119.7°	120.0°
C9	C10	H6	120.1°	120.0°
F2	C14	C12	112.5°	109.5°
F2	C14	F	105.6°	109.5°
F2	C14	F1	106.9°	109.5°
C13	C12	C11	119.1°	120.0°
C13	C12	C14	120.3°	120.0°
C12	C13	H8	119.6°	120.0°
C10	C11	C12	120.5°	120.0°
C11	C10	H6	120.0°	120.0°
C10	C11	H7	119.8°	120.0°
C11	C12	C14	120.6°	120.0°
C12	C11	H7	119.7°	120.0°
C12	C14	F	113.4°	109.5°
C12	C14	F1	112.9°	109.4°
N1	C6	N	128.5°	123.6°
C6	N1	S	122.1°	116.4°
C6	N1	H11	118.9°	121.7°
C6	N	C4	118.4°	127.6°
F	C14	F1	105.0°	109.5°
N1	S	O1	108.2°	107.0°
N1	S	C3	102.6°	103.4°
N1	S	O	108.3°	107.0°
S	N1	H11	119.0°	121.8°
N	C4	C5	117.8°	120.6°
N	C4	C3	125.0°	120.8°
C5	C4	C3	117.1°	118.6°
C4	C5	C	121.2°	119.9°
C4	C5	H9	119.4°	120.0°
C4	C3	S	120.8°	117.3°
C4	C3	C2	121.6°	121.2°
O1	S	C3	109.2°	107.0°
O1	S	O	118.5°	123.8°
C3	S	O	108.9°	107.0°
S	C3	C2	117.5°	121.5°
C5	C	C1	120.5°	120.7°
C	C5	H9	119.4°	120.1°
C5	C	H10	119.7°	119.7°
C3	C2	C1	119.4°	119.7°
C3	C2	H2	120.3°	120.1°
C	C1	C2	120.2°	120.0°
C	C1	H1	119.9°	120.0°
C1	C	H10	119.7°	119.7°
C2	C1	H1	119.9°	120.0°
C1	C2	H2	120.3°	120.2°
H3	C7	H4	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H3	119.7°	120.0°
C8	C7	C6	H4	119.7°	120.1°
C7	C8	C9	C13	176.3°	179.8°
C7	C8	C9	C10	178.1°	179.9°
C7	C8	C13	C12	179.5°	179.7°
C8	C7	C6	N1	94.2°	180.0°
C8	C7	C6	N	85.3°	0.0°
C8	C7	H3	H4	120.9°	119.9°
C7	C8	C9	H5	1.9°	0.0°
C7	C8	C13	H8	0.4°	0.1°
C6	C7	C8	C9	98.5°	90.0°
C6	C7	C8	C13	77.7°	90.2°
C7	C6	N1	N	179.4°	180.0°
C7	C6	N1	S	167.6°	149.8°
C7	C6	N	C4	179.2°	177.5°
C6	C7	H3	H4	120.9°	120.0°
C7	C6	N1	H11	12.4°	30.3°
C8	C9	C10	H5	180.0°	179.9°
C9	C8	C13	C12	3.2°	0.5°
C8	C9	C10	C11	0.3°	0.1°
C9	C8	C7	H3	141.8°	150.0°
C9	C8	C7	H4	21.2°	30.1°
C8	C9	C10	H6	179.6°	180.0°
C9	C8	C13	H8	176.8°	179.7°
C13	C8	C9	C10	1.8°	0.3°
C8	C13	C12	H8	180.0°	179.9°
C8	C13	C12	C11	3.1°	0.5°
C8	C13	C12	C14	174.0°	179.7°
C13	C8	C7	H3	42.0°	29.8°
C13	C8	C7	H4	162.6°	149.7°
C13	C8	C9	H5	178.2°	179.8°
C9	C10	C11	H6	180.0°	179.9°
C9	C10	C11	C12	0.2°	0.1°
C9	C10	C11	H7	179.8°	179.9°
F2	C14	C12	C13	101.1°	60.2°
F2	C14	C12	C11	75.9°	120.0°
F2	C14	C12	F	119.7°	120.0°
F2	C14	C12	F1	121.0°	120.0°
F2	C14	F	F1	112.8°	120.0°
C13	C12	C11	C10	1.6°	0.3°
C13	C12	C11	C14	177.1°	179.8°
C13	C12	C14	F	18.6°	179.8°
C13	C12	C14	F1	137.9°	59.8°
C13	C12	C11	H7	178.5°	179.9°
C10	C11	C12	H7	180.0°	179.8°
C10	C11	C12	C14	175.5°	179.9°
C11	C10	C9	H5	179.6°	180.0°
C11	C12	C14	F	164.4°	0.0°
C11	C12	C14	F1	45.1°	120.0°
C12	C11	C10	H6	179.8°	180.0°
C11	C12	C13	H8	176.9°	179.7°
C12	C14	F	F1	123.7°	120.0°
C14	C12	C11	H7	4.5°	0.1°
C14	C12	C13	H8	6.1°	0.1°
C6	N1	S	H11	180.0°	179.9°
N1	C6	N	C4	1.4°	2.5°
C6	N1	S	O1	133.0°	76.8°
C6	N1	S	C3	17.6°	36.0°
C6	N1	S	O	97.4°	148.7°
N1	C6	C7	H3	25.5°	60.0°
N1	C6	C7	H4	146.1°	59.9°
N	C6	N1	S	11.9°	30.3°
C6	N	C4	C5	171.4°	167.6°
C6	N	C4	C3	4.0°	13.3°
N	C6	C7	H3	155.0°	120.0°
N	C6	C7	H4	34.4°	120.1°
N	C6	N1	H11	168.1°	149.7°
N1	S	C3	C4	15.1°	22.6°
N1	S	O1	C3	110.9°	110.3°
N1	S	O1	O	123.7°	124.8°
N1	S	C3	O	114.7°	112.7°
N1	S	C3	C2	169.4°	157.8°
N	C4	C5	C3	175.8°	179.2°
N	C4	C3	S	5.9°	1.0°
N	C4	C5	C	177.6°	179.4°
N	C4	C3	C2	178.9°	179.4°
N	C4	C5	H9	2.4°	0.3°
C5	C4	C3	S	178.7°	178.2°
C4	C5	C	H9	180.0°	179.8°
C5	C4	C3	C2	3.4°	1.4°
C4	C5	C	C1	0.7°	0.8°
C4	C5	C	H10	179.3°	179.7°
C4	C3	S	O1	129.7°	90.1°
C4	C3	S	C2	175.4°	179.6°
C4	C3	S	O	99.5°	135.3°
C3	C4	C5	C	1.8°	1.4°
C4	C3	C2	C1	2.6°	0.8°
C4	C3	C2	H2	177.5°	179.3°
C3	C4	C5	H9	178.2°	178.8°
O1	S	C3	O	130.8°	134.6°
O1	S	C3	C2	54.8°	89.5°
O1	S	N1	H11	47.0°	103.3°
S	C3	C2	C1	178.0°	178.8°
S	C3	C2	H2	2.0°	1.2°
C3	S	N1	H11	162.4°	144.0°
O	S	C3	C2	75.9°	45.1°
O	S	N1	H11	82.6°	31.2°
C5	C	C1	H10	180.0°	179.6°
C5	C	C1	C2	1.7°	0.1°
C5	C	C1	H1	178.3°	179.9°
C3	C2	C1	C	0.1°	0.1°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	H1	179.9°	179.9°
C	C1	C2	H1	180.0°	179.8°
C	C1	C2	H2	179.9°	179.9°
C1	C	C5	H9	179.3°	179.5°
C2	C1	C	H10	178.3°	179.7°
H1	C1	C2	H2	0.1°	0.2°
H1	C1	C	H10	1.7°	0.6°
H5	C9	C10	H6	0.4°	0.1°
H6	C10	C11	H7	0.2°	0.1°
H9	C5	C	H10	0.7°	0.1°

Release date:	2025-09-17
Definition date:	2025-03-18
Last modified:	2025-09-12
Release status:	REL
Processing site:	PDBE
Derived from:	9QFF