A1BG2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.51Å
C2	C3	doub	1.38Å	1.39Å	Aromatic
C3	N1	sing	1.32Å	1.35Å	Aromatic
N1	C4	doub	1.32Å	1.34Å	Aromatic
C4	C5	sing	1.38Å	1.37Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C6	N2	sing	1.39Å	1.44Å
N2	C7	sing	1.35Å	1.36Å
C7	O1	doub	1.22Å	1.23Å
C7	C8	sing	1.48Å	1.51Å
C8	C9	doub	1.40Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
C12	C13	sing	1.48Å	1.47Å
C13	N3	doub	1.30Å	1.32Å	Aromatic
N3	C14	sing	1.31Å	1.37Å	Aromatic
C14	C15	doub	1.34Å	1.34Å	Aromatic
C15	S1	sing	1.76Å	1.71Å	Aromatic
C12	C16	doub	1.39Å	1.40Å	Aromatic
C2	C6	sing	1.39Å	1.40Å	Aromatic
C8	C16	sing	1.39Å	1.40Å	Aromatic
C13	S1	sing	1.76Å	1.74Å	Aromatic
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C10	H9	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H4	sing	1.08Å	1.08Å
N2	H7	sing	0.97Å	1.00Å
C9	H8	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C14	H11	sing	1.08Å	1.08Å
C16	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	119.7°	120.5°
C1	C2	C6	121.9°	120.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H3	109.5°	109.4°
C2	C1	H2	109.5°	109.4°
C2	C3	N1	123.3°	120.8°
C3	C2	C6	118.3°	119.1°
C2	C3	H4	118.3°	119.6°
C3	N1	C4	117.1°	121.9°
N1	C3	H4	118.4°	119.6°
N1	C4	C5	123.9°	120.9°
N1	C4	H5	118.1°	119.6°
C4	C5	C6	119.1°	119.1°
C5	C4	H5	118.0°	119.6°
C4	C5	H6	120.4°	120.5°
C5	C6	N2	120.7°	120.9°
C5	C6	C2	118.2°	118.3°
C6	C5	H6	120.4°	120.5°
C6	N2	C7	128.1°	120.0°
N2	C6	C2	121.1°	120.9°
C6	N2	H7	116.0°	120.0°
N2	C7	O1	121.5°	120.0°
N2	C7	C8	117.7°	120.0°
C7	N2	H7	116.0°	120.0°
O1	C7	C8	120.9°	120.0°
C7	C8	C9	121.0°	120.1°
C7	C8	C16	120.8°	120.1°
C8	C9	C10	120.9°	120.1°
C9	C8	C16	118.3°	119.9°
C8	C9	H8	119.5°	119.9°
C9	C10	C11	120.3°	120.3°
C9	C10	H9	119.9°	119.9°
C10	C9	H8	119.5°	119.9°
C10	C11	C12	120.4°	120.2°
C11	C10	H9	119.8°	119.9°
C10	C11	H10	119.8°	119.9°
C11	C12	C13	119.5°	120.1°
C11	C12	C16	118.8°	119.9°
C12	C11	H10	119.8°	120.0°
C12	C13	N3	124.0°	125.5°
C13	C12	C16	121.6°	120.1°
C12	C13	S1	122.3°	125.5°
C13	N3	C14	110.4°	117.0°
N3	C13	S1	113.6°	109.1°
N3	C14	C15	115.3°	115.9°
N3	C14	H11	122.3°	122.1°
C14	C15	S1	110.5°	108.2°
C14	C15	H12	124.8°	125.9°
C15	C14	H11	122.4°	122.1°
C15	S1	C13	88.7°	89.8°
S1	C15	H12	124.7°	125.9°
C12	C16	C8	121.2°	119.7°
C12	C16	H13	119.4°	120.2°
C8	C16	H13	119.4°	120.1°
H1	C1	H3	109.4°	109.5°
H1	C1	H2	109.5°	109.5°
H3	C1	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C6	179.4°	180.0°
C1	C2	C3	N1	179.8°	180.0°
C1	C2	C6	C5	179.6°	180.0°
C1	C2	C6	N2	1.2°	0.1°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H3	H2	120.0°	120.0°
C1	C2	C3	H4	0.2°	0.0°
C2	C3	N1	H4	180.0°	180.0°
C2	C3	N1	C4	0.3°	0.0°
C3	C2	C6	C5	1.0°	0.0°
C3	C2	C6	N2	179.4°	179.9°
C3	C2	C1	H1	89.7°	90.0°
C3	C2	C1	H3	150.3°	150.0°
C3	C2	C1	H2	30.3°	30.0°
C3	N1	C4	C5	0.0°	0.0°
N1	C3	C2	C6	0.8°	0.0°
C3	N1	C4	H5	179.9°	180.0°
N1	C4	C5	H5	180.0°	180.0°
N1	C4	C5	C6	0.3°	0.0°
N1	C4	C5	H6	179.8°	180.0°
C4	N1	C3	H4	179.7°	180.0°
C4	C5	C6	H6	180.0°	180.0°
C4	C5	C6	N2	179.1°	180.0°
C4	C5	C6	C2	0.7°	0.0°
C5	C6	N2	C2	178.4°	179.9°
C5	C6	N2	C7	116.0°	24.6°
C6	C5	C4	H5	179.7°	180.0°
C5	C6	N2	H7	64.0°	155.4°
C6	N2	C7	H7	180.0°	180.0°
C6	N2	C7	O1	7.1°	5.5°
C6	N2	C7	C8	172.3°	174.4°
N2	C6	C5	H6	0.9°	0.0°
N2	C7	O1	C8	179.3°	180.0°
N2	C7	C8	C9	12.5°	0.0°
C7	N2	C6	C2	65.6°	155.4°
N2	C7	C8	C16	167.2°	179.7°
O1	C7	C8	C9	168.1°	180.0°
O1	C7	C8	C16	12.2°	0.2°
O1	C7	N2	H7	172.9°	174.4°
C7	C8	C9	C16	179.7°	179.7°
C7	C8	C9	C10	179.9°	180.0°
C7	C8	C16	C12	179.7°	180.0°
C8	C7	N2	H7	7.7°	5.6°
C7	C8	C9	H8	0.2°	0.0°
C7	C8	C16	H13	0.3°	0.0°
C8	C9	C10	H8	180.0°	179.9°
C8	C9	C10	C11	0.0°	0.0°
C9	C8	C16	C12	0.6°	0.3°
C8	C9	C10	H9	179.9°	179.7°
C9	C8	C16	H13	179.4°	179.7°
C9	C10	C11	H9	180.0°	179.7°
C9	C10	C11	C12	0.4°	0.3°
C10	C9	C8	C16	0.1°	0.2°
C9	C10	C11	H10	179.6°	179.7°
C10	C11	C12	H10	180.0°	180.0°
C10	C11	C12	C13	179.0°	180.0°
C10	C11	C12	C16	0.8°	0.3°
C11	C10	C9	H8	180.0°	180.0°
C11	C12	C13	C16	178.2°	179.8°
C11	C12	C13	N3	11.5°	0.0°
C11	C12	C16	C8	0.9°	0.0°
C11	C12	C13	S1	165.7°	180.0°
C12	C11	C10	H9	179.6°	180.0°
C11	C12	C16	H13	179.1°	180.0°
C12	C13	N3	S1	177.5°	180.0°
C12	C13	N3	C14	173.3°	180.0°
C12	C13	S1	C15	179.8°	180.0°
C13	C12	C16	C8	179.1°	179.7°
C13	C12	C11	H10	1.0°	0.0°
C13	C12	C16	H13	0.9°	0.3°
C13	N3	C14	C15	11.6°	0.0°
N3	C13	S1	C15	2.7°	0.0°
N3	C13	C12	C16	170.3°	179.7°
C13	N3	C14	H11	168.4°	179.9°
N3	C14	C15	H11	180.0°	179.9°
N3	C14	C15	S1	13.6°	0.0°
C14	N3	C13	S1	4.2°	0.0°
N3	C14	C15	H12	166.4°	180.0°
C14	C15	S1	H12	180.0°	180.0°
C14	C15	S1	C13	8.9°	0.0°
S1	C15	C14	H11	166.4°	180.0°
C12	C16	C8	H13	180.0°	180.0°
C16	C12	C13	S1	12.4°	0.3°
C16	C12	C11	H10	179.2°	179.7°
C2	C6	C5	H6	179.3°	180.0°
C6	C2	C1	H1	89.7°	90.0°
C6	C2	C1	H3	30.3°	30.0°
C6	C2	C1	H2	150.3°	150.0°
C6	C2	C3	H4	179.2°	180.0°
C2	C6	N2	H7	114.4°	24.5°
C16	C8	C9	H8	179.9°	179.7°
C13	S1	C15	H12	171.1°	180.0°
H5	C4	C5	H6	0.3°	0.0°
H9	C10	C9	H8	0.1°	0.4°
H9	C10	C11	H10	0.4°	0.0°
H12	C15	C14	H11	13.6°	0.0°
H1	C1	H3	H2	120.0°	120.0°

Release date:	2025-02-26
Definition date:	2024-11-11
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HOT