A1ETT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C2	sing	1.76Å	1.80Å	Aromatic
S1	C5	sing	1.76Å	1.70Å	Aromatic
C2	C3	doub	1.33Å	1.40Å	Aromatic
C2	C6	sing	1.51Å	1.40Å
C3	C4	sing	1.39Å	1.40Å	Aromatic
C4	C5	doub	1.34Å	1.40Å	Aromatic
C5	N15	sing	1.40Å	1.30Å
C6	C7	sing	1.51Å	1.40Å
C7	C8	doub	1.33Å	1.40Å	Aromatic
C7	S11	sing	1.76Å	1.80Å	Aromatic
C8	C9	sing	1.39Å	1.40Å	Aromatic
C9	C10	doub	1.34Å	1.40Å	Aromatic
C10	S11	sing	1.76Å	1.70Å	Aromatic
C10	N12	sing	1.40Å	1.30Å
N12	C13	sing	1.46Å	1.50Å
N12	C14	sing	1.47Å	1.50Å
N15	C16	sing	1.47Å	1.50Å
N15	C17	sing	1.46Å	1.50Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H1	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C13	H13A	sing	1.09Å	1.10Å
C13	H13C	sing	1.09Å	1.10Å
C13	H13B	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C14	H14B	sing	1.09Å	1.10Å
C14	H14C	sing	1.09Å	1.10Å
C16	H16C	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C16	H16B	sing	1.09Å	1.10Å
C17	H17C	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	S1	C5	93.0°	91.1°
S1	C2	C3	107.2°	109.7°
S1	C2	C6	125.4°	125.1°
S1	C5	C4	112.0°	109.5°
S1	C5	N15	118.5°	125.2°
C3	C2	C6	127.4°	125.2°
C2	C3	C4	115.7°	115.0°
C2	C3	H3	122.1°	122.5°
C2	C6	C7	133.1°	109.5°
C2	C6	H1	103.3°	109.5°
C2	C6	H6	103.3°	109.5°
C3	C4	C5	112.1°	114.7°
C4	C3	H3	122.1°	122.5°
C3	C4	H4	123.9°	122.7°
C4	C5	N15	129.5°	125.3°
C5	C4	H4	124.0°	122.6°
C5	N15	C16	122.4°	120.0°
C5	N15	C17	119.9°	120.0°
C6	C7	C8	126.5°	125.1°
C6	C7	S11	126.1°	125.1°
C7	C6	H1	103.3°	109.5°
C7	C6	H6	103.3°	109.5°
C8	C7	S11	107.4°	109.8°
C7	C8	C9	115.1°	115.0°
C7	C8	H8	122.5°	122.5°
C7	S11	C10	93.1°	91.0°
C8	C9	C10	113.0°	114.8°
C9	C8	H8	122.4°	122.6°
C8	C9	H9	123.5°	122.6°
C9	C10	S11	111.3°	109.5°
C9	C10	N12	130.1°	125.3°
C10	C9	H9	123.5°	122.6°
S11	C10	N12	118.6°	125.2°
C10	N12	C13	122.6°	120.0°
C10	N12	C14	120.4°	120.0°
C13	N12	C14	116.9°	120.0°
N12	C13	H13A	109.5°	109.5°
N12	C13	H13C	109.5°	109.4°
N12	C13	H13B	109.5°	109.5°
N12	C14	H14A	109.5°	109.4°
N12	C14	H14B	109.5°	109.5°
N12	C14	H14C	109.5°	109.4°
C16	N15	C17	117.7°	120.0°
N15	C16	H16C	109.5°	109.5°
N15	C16	H16A	109.5°	109.5°
N15	C16	H16B	109.5°	109.5°
N15	C17	H17C	109.5°	109.5°
N15	C17	H17B	109.5°	109.5°
N15	C17	H17A	109.5°	109.5°
H1	C6	H6	109.5°	109.5°
H13A	C13	H13C	109.4°	109.4°
H13A	C13	H13B	109.5°	109.5°
H13C	C13	H13B	109.5°	109.5°
H14A	C14	H14B	109.5°	109.5°
H14A	C14	H14C	109.5°	109.4°
H14B	C14	H14C	109.5°	109.5°
H16C	C16	H16A	109.4°	109.4°
H16C	C16	H16B	109.5°	109.5°
H16A	C16	H16B	109.5°	109.5°
H17C	C17	H17B	109.4°	109.4°
H17C	C17	H17A	109.5°	109.5°
H17B	C17	H17A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C2	C3	C6	179.8°	180.0°
S1	C2	C3	C4	0.1°	0.0°
C2	S1	C5	C4	0.0°	0.0°
C2	S1	C5	N15	179.8°	180.0°
S1	C2	C6	C7	0.0°	90.0°
S1	C2	C3	H3	179.9°	180.0°
S1	C2	C6	H1	122.9°	30.0°
S1	C2	C6	H6	123.0°	150.0°
C5	S1	C2	C3	0.1°	0.0°
C5	S1	C2	C6	179.9°	180.0°
S1	C5	C4	C3	0.0°	0.0°
S1	C5	C4	N15	179.8°	180.0°
S1	C5	N15	C16	176.4°	180.0°
S1	C5	N15	C17	3.3°	0.0°
S1	C5	C4	H4	179.9°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.1°	0.0°
C3	C2	C6	C7	179.8°	90.0°
C2	C3	C4	H4	179.9°	180.0°
C3	C2	C6	H1	56.8°	150.0°
C3	C2	C6	H6	57.2°	30.0°
C6	C2	C3	C4	179.9°	180.0°
C2	C6	C7	H1	123.0°	120.0°
C2	C6	C7	H6	123.0°	120.0°
C2	C6	C7	C8	177.3°	90.0°
C2	C6	C7	S11	2.3°	90.3°
C6	C2	C3	H3	0.1°	0.0°
C2	C6	H1	H6	109.5°	120.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	N15	179.8°	180.0°
C4	C5	N15	C16	3.8°	0.0°
C4	C5	N15	C17	176.4°	179.9°
C5	C4	C3	H3	179.9°	180.0°
C5	N15	C16	C17	179.7°	180.0°
N15	C5	C4	H4	0.2°	0.0°
C5	N15	C16	H16C	180.0°	90.0°
C5	N15	C16	H16A	60.0°	150.0°
C5	N15	C16	H16B	60.0°	30.0°
C5	N15	C17	H17C	180.0°	0.0°
C5	N15	C17	H17B	60.0°	120.0°
C5	N15	C17	H17A	60.0°	120.0°
C6	C7	C8	S11	179.6°	179.8°
C6	C7	C8	C9	179.7°	180.0°
C6	C7	S11	C10	179.8°	179.9°
C7	C6	H1	H6	109.5°	120.0°
C6	C7	C8	H8	0.3°	0.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.0°	0.0°
C8	C7	S11	C10	0.1°	0.3°
C8	C7	C6	H1	54.3°	30.0°
C8	C7	C6	H6	59.7°	150.0°
C7	C8	C9	H9	180.0°	180.0°
S11	C7	C8	C9	0.1°	0.2°
C7	S11	C10	C9	0.1°	0.3°
C7	S11	C10	N12	179.7°	179.9°
S11	C7	C6	H1	125.3°	149.7°
S11	C7	C6	H6	120.7°	29.7°
S11	C7	C8	H8	179.9°	179.8°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	S11	0.1°	0.3°
C8	C9	C10	N12	179.6°	180.0°
C9	C10	S11	N12	179.6°	179.7°
C9	C10	N12	C13	10.0°	0.0°
C9	C10	N12	C14	169.6°	180.0°
C10	C9	C8	H8	180.0°	180.0°
S11	C10	N12	C13	170.5°	179.7°
S11	C10	N12	C14	9.8°	0.3°
S11	C10	C9	H9	179.9°	179.8°
C10	N12	C13	C14	179.7°	180.0°
N12	C10	C9	H9	0.4°	0.0°
C10	N12	C13	H13A	180.0°	60.0°
C10	N12	C13	H13C	60.0°	180.0°
C10	N12	C13	H13B	60.0°	60.0°
C10	N12	C14	H14A	180.0°	90.0°
C10	N12	C14	H14B	60.0°	150.0°
C10	N12	C14	H14C	60.0°	30.0°
N12	C13	H13A	H13C	120.0°	120.0°
N12	C13	H13A	H13B	120.0°	120.0°
N12	C13	H13C	H13B	120.0°	120.0°
C13	N12	C14	H14A	0.3°	90.0°
C13	N12	C14	H14B	120.3°	30.1°
C13	N12	C14	H14C	119.7°	150.0°
C14	N12	C13	H13A	0.3°	120.0°
C14	N12	C13	H13C	119.7°	0.0°
C14	N12	C13	H13B	120.3°	120.0°
N12	C14	H14A	H14B	120.0°	120.0°
N12	C14	H14A	H14C	120.0°	119.9°
N12	C14	H14B	H14C	120.0°	120.0°
N15	C16	H16C	H16A	120.0°	120.0°
N15	C16	H16C	H16B	120.0°	120.0°
N15	C16	H16A	H16B	120.0°	120.0°
C16	N15	C17	H17C	0.3°	180.0°
C16	N15	C17	H17B	119.7°	60.0°
C16	N15	C17	H17A	120.2°	60.0°
C17	N15	C16	H16C	0.3°	90.0°
C17	N15	C16	H16A	120.2°	30.0°
C17	N15	C16	H16B	119.8°	150.0°
N15	C17	H17C	H17B	120.0°	120.0°
N15	C17	H17C	H17A	120.0°	120.0°
N15	C17	H17B	H17A	120.0°	120.0°
H3	C3	C4	H4	0.1°	0.0°
H8	C8	C9	H9	0.0°	0.0°
H13A	C13	H13C	H13B	120.0°	120.0°
H14A	C14	H14B	H14C	120.0°	120.0°
H16C	C16	H16A	H16B	120.0°	120.0°
H17C	C17	H17B	H17A	120.0°	120.0°

Release date:	2026-02-11
Definition date:	2025-07-17
Last modified:	2026-02-06
Release status:	REL
Processing site:	PDBC
Derived from:	9VUO