A1BRS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.45Å
N	N1	sing	1.28Å	1.37Å	Aromatic
N1	C1	doub	1.32Å	1.33Å	Aromatic
C1	C2	sing	1.47Å	1.50Å
O	C2	doub	1.22Å	1.24Å
C2	N2	sing	1.35Å	1.33Å
N2	C3	sing	1.46Å	1.46Å
C3	C4	sing	1.53Å	1.51Å
C4	C5	sing	1.51Å	1.51Å
C5	C6	doub	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.38Å	1.38Å	Aromatic
C7	C8	doub	1.38Å	1.38Å	Aromatic
C8	S	sing	1.76Å	1.77Å
C9	S	sing	1.81Å	1.75Å
O1	S	doub	1.42Å	1.44Å
S	O2	doub	1.42Å	1.44Å
C10	C8	sing	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C5	C11	sing	1.38Å	1.39Å	Aromatic
C12	C1	sing	1.47Å	1.43Å	Aromatic
C12	C13	doub	1.39Å	1.40Å	Aromatic
C13	C14	sing	1.37Å	1.38Å	Aromatic
C14	C15	doub	1.39Å	1.39Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C16	C17	doub	1.39Å	1.39Å	Aromatic
C17	C12	sing	1.41Å	1.40Å	Aromatic
N	C17	sing	1.37Å	1.36Å	Aromatic
C4	H7	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C13	H15	sing	1.08Å	1.08Å
C15	H17	sing	1.08Å	1.08Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
N2	H3	sing	0.97Å	1.00Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C16	H18	sing	1.08Å	1.08Å
C14	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N1	119.6°	124.4°
C	N	C17	128.2°	124.4°
N	C	H1	109.5°	109.5°
N	C	H	109.5°	109.5°
N	C	H2	109.5°	109.4°
N	N1	C1	105.8°	112.0°
N1	N	C17	111.9°	111.3°
N1	C1	C2	121.2°	126.8°
N1	C1	C12	110.9°	106.3°
C1	C2	O	120.7°	120.0°
C1	C2	N2	116.2°	120.0°
C2	C1	C12	127.9°	126.8°
O	C2	N2	123.1°	120.1°
C2	N2	C3	121.5°	120.0°
C2	N2	H3	119.3°	120.0°
N2	C3	C4	111.2°	109.5°
N2	C3	H4	109.1°	109.5°
N2	C3	H5	109.0°	109.5°
C3	N2	H3	119.3°	120.0°
C3	C4	C5	113.4°	109.5°
C3	C4	H7	108.5°	109.5°
C3	C4	H6	108.5°	109.5°
C4	C3	H4	109.0°	109.4°
C4	C3	H5	109.0°	109.4°
C4	C5	C6	120.7°	120.0°
C4	C5	C11	120.9°	120.0°
C5	C4	H7	108.5°	109.5°
C5	C4	H6	108.5°	109.5°
C5	C6	C7	121.3°	120.0°
C6	C5	C11	118.4°	120.0°
C5	C6	H8	119.4°	120.0°
C6	C7	C8	119.3°	120.0°
C7	C6	H8	119.3°	120.0°
C6	C7	H9	120.4°	120.0°
C7	C8	S	119.6°	120.0°
C7	C8	C10	120.5°	120.0°
C8	C7	H9	120.3°	120.0°
C8	S	C9	104.2°	104.5°
C8	S	O1	108.2°	104.3°
C8	S	O2	108.3°	104.2°
S	C8	C10	119.8°	120.0°
C9	S	O1	108.7°	110.5°
C9	S	O2	108.9°	110.5°
S	C9	H10	109.5°	109.4°
S	C9	H11	109.5°	109.5°
S	C9	H12	109.5°	109.5°
O1	S	O2	117.7°	121.0°
C8	C10	C11	119.3°	120.0°
C8	C10	H13	120.3°	120.0°
C10	C11	C5	121.2°	120.0°
C11	C10	H13	120.3°	120.0°
C10	C11	H14	119.4°	120.0°
C5	C11	H14	119.4°	120.0°
C1	C12	C13	136.0°	135.4°
C1	C12	C17	104.8°	104.4°
C12	C13	C14	119.1°	119.6°
C13	C12	C17	119.2°	120.2°
C12	C13	H15	120.5°	120.2°
C13	C14	C15	120.9°	120.5°
C14	C13	H15	120.5°	120.1°
C13	C14	H16	119.5°	119.7°
C14	C15	C16	120.9°	120.8°
C14	C15	H17	119.5°	119.6°
C15	C14	H16	119.6°	119.8°
C15	C16	C17	117.9°	119.6°
C16	C15	H17	119.5°	119.6°
C15	C16	H18	121.0°	120.2°
C16	C17	C12	121.9°	119.3°
C16	C17	N	131.5°	134.7°
C17	C16	H18	121.1°	120.2°
C12	C17	N	106.6°	106.0°
H7	C4	H6	109.5°	109.5°
H10	C9	H11	109.5°	109.5°
H10	C9	H12	109.4°	109.5°
H11	C9	H12	109.5°	109.5°
H4	C3	H5	109.5°	109.5°
H1	C	H	109.5°	109.5°
H1	C	H2	109.4°	109.4°
H	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C17	175.3°	179.9°
C	N	N1	C1	173.7°	180.0°
C	N	C17	C16	8.5°	0.1°
C	N	C17	C12	173.5°	180.0°
N	C	H1	H	120.0°	120.0°
N	C	H1	H2	120.0°	120.0°
N	C	H	H2	120.0°	120.0°
N	N1	C1	C2	176.9°	180.0°
N	N1	C1	C12	1.2°	0.0°
N1	N	C17	C16	176.7°	180.0°
N1	N	C17	C12	1.3°	0.1°
N1	N	C	H1	0.0°	90.0°
N1	N	C	H	120.0°	149.9°
N1	N	C	H2	120.0°	29.9°
N1	C1	C2	C12	177.7°	180.0°
N1	C1	C2	O	171.7°	179.9°
N1	C1	C2	N2	9.4°	0.0°
N1	C1	C12	C13	176.4°	179.9°
N1	C1	C12	C17	0.4°	0.0°
C1	N1	N	C17	1.6°	0.1°
C1	C2	O	N2	178.9°	179.9°
C1	C2	N2	C3	177.7°	180.0°
C2	C1	C12	C13	5.7°	0.1°
C2	C1	C12	C17	177.5°	180.0°
C1	C2	N2	H3	2.3°	0.1°
O	C2	N2	C3	1.2°	0.1°
O	C2	C1	C12	6.0°	0.1°
O	C2	N2	H3	178.8°	180.0°
C2	N2	C3	H3	180.0°	179.9°
C2	N2	C3	C4	113.6°	180.0°
N2	C2	C1	C12	172.9°	180.0°
C2	N2	C3	H4	6.6°	60.0°
C2	N2	C3	H5	126.1°	60.1°
N2	C3	C4	H4	120.3°	120.0°
N2	C3	C4	H5	120.3°	120.0°
N2	C3	C4	C5	166.5°	180.0°
N2	C3	C4	H7	45.9°	60.0°
N2	C3	C4	H6	72.9°	60.0°
N2	C3	H4	H5	119.2°	120.1°
C3	C4	C5	H7	120.6°	120.0°
C3	C4	C5	H6	120.6°	120.0°
C3	C4	C5	C6	136.8°	90.0°
C3	C4	C5	C11	44.5°	90.3°
C3	C4	H7	H6	118.2°	120.0°
C4	C3	H4	H5	119.2°	119.9°
C4	C3	N2	H3	66.4°	0.0°
C4	C5	C6	C11	178.7°	179.7°
C4	C5	C6	C7	179.1°	180.0°
C4	C5	C11	C10	178.3°	179.8°
C5	C4	H7	H6	118.2°	120.0°
C4	C5	C6	H8	0.9°	0.0°
C4	C5	C11	H14	1.7°	0.0°
C5	C4	C3	H4	73.2°	60.0°
C5	C4	C3	H5	46.2°	60.0°
C5	C6	C7	H8	180.0°	180.0°
C5	C6	C7	C8	1.4°	0.0°
C6	C5	C11	C10	0.4°	0.5°
C6	C5	C4	H7	16.2°	150.0°
C6	C5	C4	H6	102.6°	30.0°
C5	C6	C7	H9	178.6°	180.0°
C6	C5	C11	H14	179.6°	179.7°
C6	C7	C8	H9	180.0°	180.0°
C6	C7	C8	S	175.1°	180.0°
C6	C7	C8	C10	1.6°	0.0°
C7	C6	C5	C11	0.4°	0.3°
C7	C8	S	C10	176.7°	180.0°
C7	C8	S	C9	48.0°	90.0°
C7	C8	S	O1	67.6°	26.1°
C7	C8	S	O2	163.8°	153.9°
C7	C8	C10	C11	0.8°	0.2°
C8	C7	C6	H8	178.6°	180.0°
C7	C8	C10	H13	179.2°	179.9°
C8	S	C9	O1	115.2°	111.6°
C8	S	C9	O2	115.4°	111.6°
C8	S	O1	O2	123.0°	116.7°
S	C8	C10	C11	175.9°	179.8°
S	C8	C7	H9	4.9°	0.0°
S	C8	C10	H13	4.1°	0.1°
C8	S	C9	H10	180.0°	60.0°
C8	S	C9	H11	60.0°	180.0°
C8	S	C9	H12	60.0°	60.0°
C9	S	O1	O2	124.4°	131.5°
C9	S	C8	C10	135.4°	90.0°
S	C9	H10	H11	120.0°	120.0°
S	C9	H10	H12	120.0°	120.0°
S	C9	H11	H12	120.0°	120.0°
O1	S	C8	C10	109.1°	153.9°
O1	S	C9	H10	64.8°	171.7°
O1	S	C9	H11	175.2°	68.4°
O1	S	C9	H12	55.2°	51.6°
O2	S	C8	C10	19.6°	26.1°
O2	S	C9	H10	64.6°	51.6°
O2	S	C9	H11	55.4°	68.4°
O2	S	C9	H12	175.4°	171.6°
C8	C10	C11	H13	180.0°	179.9°
C8	C10	C11	C5	0.2°	0.5°
C10	C8	C7	H9	178.4°	180.0°
C8	C10	C11	H14	179.8°	179.8°
C10	C11	C5	H14	180.0°	179.8°
C11	C5	C4	H7	165.1°	29.7°
C11	C5	C4	H6	76.1°	149.7°
C11	C5	C6	H8	179.6°	179.8°
C5	C11	C10	H13	179.8°	179.7°
C1	C12	C13	C17	176.5°	179.9°
C1	C12	C13	C14	176.8°	180.0°
C1	C12	C17	C16	177.7°	180.0°
C1	C12	C17	N	0.5°	0.0°
C1	C12	C13	H15	3.2°	0.1°
C12	C13	C14	H15	180.0°	179.8°
C12	C13	C14	C15	0.1°	0.1°
C13	C12	C17	C16	0.2°	0.0°
C13	C12	C17	N	178.0°	180.0°
C12	C13	C14	H16	179.8°	180.0°
C13	C14	C15	H16	180.0°	179.9°
C13	C14	C15	C16	0.2°	0.1°
C14	C13	C12	C17	0.3°	0.1°
C13	C14	C15	H17	179.9°	180.0°
C14	C15	C16	H17	180.0°	179.9°
C14	C15	C16	C17	0.2°	0.1°
C15	C14	C13	H15	179.9°	180.0°
C14	C15	C16	H18	179.8°	180.0°
C15	C16	C17	H18	180.0°	180.0°
C15	C16	C17	C12	0.0°	0.0°
C15	C16	C17	N	177.8°	180.0°
C16	C15	C14	H16	179.9°	180.0°
C16	C17	C12	N	178.2°	180.0°
C17	C16	C15	H17	179.8°	180.0°
C17	C12	C13	H15	179.7°	179.9°
C12	C17	C16	H18	180.0°	180.0°
C17	N	C	H1	174.4°	90.1°
C17	N	C	H	54.4°	30.0°
C17	N	C	H2	65.6°	150.0°
N	C17	C16	H18	2.2°	0.1°
H7	C4	C3	H4	166.2°	180.0°
H7	C4	C3	H5	74.4°	60.0°
H6	C4	C3	H4	47.4°	60.0°
H6	C4	C3	H5	166.8°	180.0°
H8	C6	C7	H9	1.4°	0.0°
H13	C10	C11	H14	0.3°	0.1°
H15	C13	C14	H16	0.1°	0.1°
H17	C15	C16	H18	0.2°	0.0°
H17	C15	C14	H16	0.1°	0.0°
H10	C9	H11	H12	120.0°	120.0°
H4	C3	N2	H3	173.4°	119.9°
H5	C3	N2	H3	53.9°	120.0°
H1	C	H	H2	120.0°	120.0°

Release date:	2025-02-26
Definition date:	2025-01-14
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HV4