1SI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	doub	1.38Å	1.37Å	Aromatic
C17	C13	sing	1.39Å	1.39Å	Aromatic
C16	C15	sing	1.39Å	1.37Å	Aromatic
S1	C13	sing	1.76Å	1.77Å
S1	C12	sing	1.76Å	1.75Å
C13	N3	doub	1.32Å	1.33Å	Aromatic
C15	C14	doub	1.38Å	1.37Å	Aromatic
C11	C12	doub	1.36Å	1.38Å	Aromatic
C11	C10	sing	1.40Å	1.41Å	Aromatic
N3	C14	sing	1.32Å	1.34Å	Aromatic
C12	O2	sing	1.34Å	1.37Å	Aromatic
C10	C9	doub	1.37Å	1.36Å	Aromatic
O2	C9	sing	1.35Å	1.37Å	Aromatic
C9	C8	sing	1.46Å	1.43Å
C8	N2	doub	1.30Å	1.28Å
N2	N1	sing	1.40Å	1.38Å
N1	C1	sing	1.35Å	1.35Å
O1	C1	doub	1.22Å	1.23Å
C1	C2	sing	1.48Å	1.49Å
C2	C7	doub	1.40Å	1.39Å	Aromatic
C2	C3	sing	1.40Å	1.39Å	Aromatic
C7	C6	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C6	C5	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.39Å	1.37Å	Aromatic
C4	F1	sing	1.35Å	1.36Å
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å
C3	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C17	C13	118.9°	119.1°
C17	C16	C15	119.1°	118.5°
C16	C17	H8	120.5°	120.5°
C17	C16	H11	120.4°	120.7°
C17	C13	S1	120.3°	119.7°
C17	C13	N3	122.9°	120.6°
C13	C17	H8	120.6°	120.5°
C16	C15	C14	118.2°	119.3°
C16	C15	H7	120.9°	120.4°
C15	C16	H11	120.4°	120.8°
C13	S1	C12	102.5°	100.0°
S1	C13	N3	116.8°	119.7°
S1	C12	C11	130.3°	125.7°
S1	C12	O2	120.1°	125.7°
C13	N3	C14	117.0°	121.6°
C15	C14	N3	123.8°	120.9°
C14	C15	H7	120.9°	120.3°
C15	C14	H10	118.1°	119.6°
C12	C11	C10	106.4°	107.1°
C11	C12	O2	109.6°	108.6°
C12	C11	H9	126.8°	126.5°
C11	C10	C9	107.2°	106.8°
C11	C10	H6	126.4°	126.6°
C10	C11	H9	126.8°	126.4°
N3	C14	H10	118.1°	119.6°
C12	O2	C9	106.8°	109.3°
C10	C9	O2	110.0°	108.2°
C10	C9	C8	131.1°	125.9°
C9	C10	H6	126.4°	126.6°
O2	C9	C8	118.8°	125.9°
C9	C8	N2	122.1°	120.0°
C9	C8	H5	119.0°	120.0°
C8	N2	N1	115.2°	120.0°
N2	C8	H5	119.0°	120.0°
N2	N1	C1	119.5°	120.0°
N2	N1	H1	120.3°	119.9°
N1	C1	O1	122.4°	120.0°
N1	C1	C2	116.1°	120.0°
C1	N1	H1	120.3°	120.0°
O1	C1	C2	121.5°	120.0°
C1	C2	C7	120.2°	120.1°
C1	C2	C3	120.1°	120.1°
C7	C2	C3	119.7°	119.7°
C2	C7	C6	120.1°	119.9°
C2	C7	H4	119.9°	120.1°
C2	C3	C4	118.2°	119.8°
C2	C3	H12	120.9°	120.1°
C7	C6	C5	120.6°	120.2°
C7	C6	H3	119.7°	119.8°
C6	C7	H4	119.9°	120.1°
C3	C4	C5	123.3°	120.1°
C3	C4	F1	118.3°	119.9°
C4	C3	H12	120.9°	120.2°
C6	C5	C4	118.0°	120.3°
C6	C5	H2	121.0°	119.9°
C5	C6	H3	119.7°	120.0°
C5	C4	F1	118.4°	120.0°
C4	C5	H2	121.0°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C17	C13	H8	180.0°	179.9°
C17	C16	C15	H11	180.0°	179.9°
C16	C17	C13	S1	180.0°	180.0°
C16	C17	C13	N3	0.0°	0.0°
C17	C16	C15	C14	0.0°	0.0°
C17	C16	C15	H7	180.0°	180.0°
C13	C17	C16	C15	0.0°	0.0°
C17	C13	S1	N3	180.0°	180.0°
C17	C13	S1	C12	167.5°	180.0°
C17	C13	N3	C14	0.1°	0.0°
C13	C17	C16	H11	180.0°	180.0°
C16	C15	C14	H7	180.0°	180.0°
C16	C15	C14	N3	0.0°	0.1°
C15	C16	C17	H8	180.0°	180.0°
C16	C15	C14	H10	180.0°	180.0°
C13	S1	C12	C11	79.1°	180.0°
S1	C13	N3	C14	180.0°	180.0°
C13	S1	C12	O2	101.0°	0.0°
S1	C13	C17	H8	0.0°	0.1°
C12	S1	C13	N3	12.5°	0.0°
S1	C12	C11	O2	179.9°	180.0°
S1	C12	C11	C10	179.8°	180.0°
S1	C12	O2	C9	179.6°	180.0°
S1	C12	C11	H9	0.2°	0.0°
C13	N3	C14	C15	0.0°	0.1°
N3	C13	C17	H8	180.0°	179.9°
C13	N3	C14	H10	180.0°	180.0°
C15	C14	N3	H10	180.0°	180.0°
C14	C15	C16	H11	180.0°	180.0°
C12	C11	C10	H9	180.0°	179.9°
C12	C11	C10	C9	0.2°	0.0°
C11	C12	O2	C9	0.3°	0.0°
C12	C11	C10	H6	179.8°	179.7°
C10	C11	C12	O2	0.1°	0.0°
C11	C10	C9	H6	180.0°	179.7°
C11	C10	C9	O2	0.3°	0.0°
C11	C10	C9	C8	179.7°	179.7°
N3	C14	C15	H7	180.0°	179.9°
C12	O2	C9	C10	0.4°	0.0°
C12	O2	C9	C8	179.8°	179.7°
O2	C12	C11	H9	179.9°	179.9°
C10	C9	O2	C8	179.4°	179.7°
C10	C9	C8	N2	170.7°	180.0°
C10	C9	C8	H5	9.3°	0.1°
C9	C10	C11	H9	179.9°	179.9°
O2	C9	C8	N2	8.6°	0.4°
O2	C9	C8	H5	171.4°	179.7°
O2	C9	C10	H6	179.7°	179.7°
C9	C8	N2	H5	180.0°	179.9°
C9	C8	N2	N1	179.4°	180.0°
C8	C9	C10	H6	0.3°	0.0°
C8	N2	N1	C1	169.8°	180.0°
C8	N2	N1	H1	10.2°	0.3°
N2	N1	C1	H1	180.0°	179.7°
N2	N1	C1	O1	3.5°	0.3°
N2	N1	C1	C2	177.4°	179.7°
N1	N2	C8	H5	0.6°	0.1°
N1	C1	O1	C2	179.1°	179.9°
N1	C1	C2	C7	9.0°	180.0°
N1	C1	C2	C3	171.4°	0.3°
O1	C1	C2	C7	171.8°	0.1°
O1	C1	C2	C3	7.8°	179.7°
O1	C1	N1	H1	176.5°	180.0°
C1	C2	C7	C3	179.6°	179.7°
C1	C2	C7	C6	179.8°	179.9°
C1	C2	C3	C4	180.0°	179.8°
C2	C1	N1	H1	2.6°	0.1°
C1	C2	C7	H4	0.2°	0.1°
C1	C2	C3	H12	0.0°	0.0°
C2	C7	C6	H4	180.0°	180.0°
C7	C2	C3	C4	0.4°	0.6°
C2	C7	C6	C5	0.0°	0.0°
C2	C7	C6	H3	180.0°	179.9°
C7	C2	C3	H12	179.6°	179.7°
C3	C2	C7	C6	0.2°	0.3°
C2	C3	C4	H12	180.0°	179.8°
C2	C3	C4	C5	0.3°	0.6°
C2	C3	C4	F1	179.8°	179.7°
C3	C2	C7	H4	179.7°	179.7°
C7	C6	C5	H3	180.0°	179.9°
C7	C6	C5	C4	0.1°	0.0°
C7	C6	C5	H2	179.9°	179.9°
C3	C4	C5	C6	0.1°	0.3°
C3	C4	C5	F1	179.8°	179.7°
C3	C4	C5	H2	179.9°	179.8°
C6	C5	C4	H2	180.0°	179.9°
C6	C5	C4	F1	179.9°	180.0°
C5	C6	C7	H4	180.0°	180.0°
C4	C5	C6	H3	179.9°	179.9°
C5	C4	C3	H12	179.6°	179.7°
F1	C4	C5	H2	0.1°	0.1°
F1	C4	C3	H12	0.2°	0.1°
H2	C5	C6	H3	0.1°	0.0°
H3	C6	C7	H4	0.0°	0.1°
H6	C10	C11	H9	0.1°	0.4°
H7	C15	C14	H10	0.0°	0.0°
H7	C15	C16	H11	0.0°	0.0°
H8	C17	C16	H11	0.0°	0.1°

Release date:	2021-12-29
Definition date:	2021-07-06
Last modified:	2021-12-24
Release status:	REL
Processing site:	PDBJ
Derived from:	7F8H