A1BQO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	S	sing	1.81Å	1.75Å
O	S	doub	1.42Å	1.44Å
O1	S	doub	1.42Å	1.44Å
S	C1	sing	1.76Å	1.77Å
C1	C2	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
BR	C4	sing	1.89Å	1.89Å
C4	C5	sing	1.38Å	1.37Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.51Å	1.51Å
C7	C8	sing	1.51Å	1.52Å
O2	C8	doub	1.21Å	1.22Å
C8	N	sing	1.35Å	1.35Å
N	C9	sing	1.47Å	1.47Å
C9	C10	sing	1.53Å	1.52Å
C10	C11	sing	1.53Å	1.54Å
C11	C12	sing	1.53Å	1.54Å
C12	C13	sing	1.51Å	1.52Å
N1	C13	sing	1.35Å	1.32Å
C13	O3	doub	1.21Å	1.23Å
C14	C12	sing	1.53Å	1.53Å
N	C14	sing	1.47Å	1.47Å
N1	H16	sing	0.97Å	1.00Å
N1	H15	sing	0.97Å	1.00Å
C5	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C12	H	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C14	H18	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	S	O	108.3°	110.5°
C	S	O1	108.2°	110.5°
C	S	C1	106.2°	104.4°
S	C	H3	109.5°	109.5°
S	C	H1	109.5°	109.5°
S	C	H2	109.5°	109.4°
O	S	O1	118.0°	121.1°
O	S	C1	107.1°	104.3°
O1	S	C1	108.4°	104.3°
S	C1	C2	114.8°	120.0°
S	C1	C6	123.4°	120.0°
C1	C2	C3	119.5°	120.1°
C2	C1	C6	121.7°	120.0°
C1	C2	H4	120.3°	120.0°
C2	C3	C4	119.0°	120.0°
C2	C3	H5	120.5°	120.0°
C3	C2	H4	120.2°	120.0°
C3	C4	BR	119.2°	120.0°
C3	C4	C5	122.0°	120.0°
C4	C3	H5	120.5°	120.0°
BR	C4	C5	118.7°	120.0°
C4	C5	C6	120.3°	120.0°
C4	C5	H6	119.8°	120.0°
C5	C6	C1	117.4°	120.0°
C5	C6	C7	117.2°	120.0°
C6	C5	H6	119.9°	120.0°
C1	C6	C7	125.0°	120.0°
C6	C7	C8	109.4°	109.5°
C6	C7	H7	109.5°	109.5°
C6	C7	H8	109.5°	109.5°
C7	C8	O2	120.8°	120.0°
C7	C8	N	117.1°	120.0°
C8	C7	H7	109.5°	109.5°
C8	C7	H8	109.5°	109.4°
O2	C8	N	122.0°	120.0°
C8	N	C9	125.9°	120.6°
C8	N	C14	121.0°	120.6°
N	C9	C10	110.6°	108.8°
C9	N	C14	113.1°	118.8°
N	C9	H10	109.2°	109.6°
N	C9	H9	109.2°	109.7°
C9	C10	C11	111.3°	109.4°
C9	C10	H11	109.1°	109.5°
C9	C10	H12	109.0°	109.6°
C10	C9	H10	109.2°	109.7°
C10	C9	H9	109.2°	109.6°
C10	C11	C12	112.1°	109.5°
C11	C10	H11	109.0°	109.5°
C11	C10	H12	109.0°	109.5°
C10	C11	H13	108.8°	109.4°
C10	C11	H14	108.8°	109.5°
C11	C12	C13	111.6°	109.5°
C11	C12	C14	107.9°	109.3°
C11	C12	H	108.2°	109.5°
C12	C11	H13	108.8°	109.5°
C12	C11	H14	108.8°	109.5°
C12	C13	N1	115.6°	120.0°
C12	C13	O3	121.2°	120.0°
C13	C12	C14	112.3°	109.4°
C13	C12	H	108.4°	109.5°
N1	C13	O3	123.1°	120.0°
C13	N1	H16	120.0°	120.0°
C13	N1	H15	120.0°	120.0°
C12	C14	N	108.8°	108.7°
C14	C12	H	108.3°	109.5°
C12	C14	H17	109.7°	109.6°
C12	C14	H18	109.6°	109.6°
N	C14	H17	109.6°	109.6°
N	C14	H18	109.7°	109.7°
H16	N1	H15	120.0°	120.0°
H7	C7	H8	109.5°	109.5°
H11	C10	H12	109.4°	109.4°
H13	C11	H14	109.5°	109.4°
H10	C9	H9	109.5°	109.6°
H17	C14	H18	109.5°	109.6°
H3	C	H1	109.5°	109.5°
H3	C	H2	109.5°	109.4°
H1	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	S	O	O1	123.3°	131.5°
C	S	O	C1	114.1°	111.7°
C	S	O1	C1	114.8°	111.7°
C	S	C1	C2	106.8°	111.5°
C	S	C1	C6	69.4°	68.2°
S	C	H3	H1	120.0°	120.0°
S	C	H3	H2	120.0°	120.0°
S	C	H1	H2	120.0°	120.0°
O	S	O1	C1	121.8°	116.8°
O	S	C1	C2	8.8°	4.5°
O	S	C1	C6	175.1°	175.8°
O	S	C	H3	180.0°	45.3°
O	S	C	H1	60.0°	74.8°
O	S	C	H2	60.0°	165.3°
O1	S	C1	C2	137.1°	132.4°
O1	S	C1	C6	46.7°	47.9°
O1	S	C	H3	51.0°	177.9°
O1	S	C	H1	171.0°	62.0°
O1	S	C	H2	69.0°	58.0°
S	C1	C2	C6	176.3°	179.7°
S	C1	C2	C3	172.8°	180.0°
S	C1	C6	C5	174.6°	179.7°
S	C1	C6	C7	1.8°	0.3°
C1	S	C	H3	65.3°	66.3°
C1	S	C	H1	54.7°	173.6°
C1	S	C	H2	174.7°	53.7°
S	C1	C2	H4	7.2°	0.3°
C1	C2	C3	H4	180.0°	179.7°
C1	C2	C3	C4	2.2°	0.5°
C2	C1	C6	C5	1.3°	0.0°
C2	C1	C6	C7	174.1°	180.0°
C1	C2	C3	H5	177.8°	180.0°
C2	C3	C4	H5	180.0°	179.5°
C2	C3	C4	BR	175.6°	179.8°
C2	C3	C4	C5	1.2°	0.5°
C3	C2	C1	C6	3.5°	0.3°
C3	C4	BR	C5	176.8°	179.7°
C3	C4	C5	C6	3.4°	0.3°
C3	C4	C5	H6	176.6°	179.7°
C4	C3	C2	H4	177.8°	179.8°
BR	C4	C5	C6	173.4°	180.0°
BR	C4	C5	H6	6.6°	0.0°
BR	C4	C3	H5	4.4°	0.3°
C4	C5	C6	H6	180.0°	180.0°
C4	C5	C6	C1	2.1°	0.0°
C4	C5	C6	C7	171.3°	180.0°
C5	C4	C3	H5	178.8°	180.0°
C5	C6	C1	C7	172.8°	180.0°
C5	C6	C7	C8	70.3°	91.0°
C5	C6	C7	H7	169.8°	29.0°
C5	C6	C7	H8	49.7°	149.1°
C1	C6	C7	C8	102.5°	89.0°
C1	C6	C5	H6	177.9°	179.9°
C1	C6	C7	H7	17.4°	151.0°
C1	C6	C7	H8	137.5°	30.9°
C6	C1	C2	H4	176.6°	180.0°
C6	C7	C8	H7	120.0°	120.0°
C6	C7	C8	H8	120.0°	120.0°
C6	C7	C8	O2	22.5°	0.0°
C6	C7	C8	N	157.2°	180.0°
C7	C6	C5	H6	8.7°	0.1°
C6	C7	H7	H8	120.0°	120.0°
C7	C8	O2	N	179.6°	180.0°
C7	C8	N	C9	7.6°	0.0°
C7	C8	N	C14	174.7°	180.0°
C8	C7	H7	H8	120.0°	120.0°
O2	C8	N	C9	172.0°	180.0°
O2	C8	N	C14	5.7°	0.0°
O2	C8	C7	H7	97.5°	120.0°
O2	C8	C7	H8	142.4°	120.0°
C8	N	C9	C14	177.9°	180.0°
C8	N	C9	C10	119.4°	126.4°
C8	N	C14	C12	114.1°	126.4°
N	C8	C7	H7	82.8°	60.0°
N	C8	C7	H8	37.2°	60.0°
C8	N	C9	H10	120.4°	6.6°
C8	N	C9	H9	0.7°	113.8°
C8	N	C14	H17	125.9°	113.8°
C8	N	C14	H18	5.8°	6.6°
N	C9	C10	H10	120.2°	119.8°
N	C9	C10	H9	120.2°	119.9°
N	C9	C10	C11	50.7°	54.6°
C9	N	C14	C12	63.9°	53.6°
N	C9	C10	H11	171.0°	65.3°
N	C9	C10	H12	69.6°	174.6°
N	C9	H10	H9	119.5°	120.4°
C9	N	C14	H17	56.0°	66.1°
C9	N	C14	H18	176.2°	173.4°
C9	C10	C11	H11	120.3°	120.0°
C9	C10	C11	H12	120.3°	120.0°
C9	C10	C11	C12	51.4°	61.3°
C10	C9	N	C14	58.5°	53.6°
C9	C10	H11	H12	119.2°	120.1°
C9	C10	C11	H13	68.9°	58.7°
C9	C10	C11	H14	171.8°	178.6°
C10	C9	H10	H9	119.5°	120.3°
C10	C11	C12	H13	120.4°	120.0°
C10	C11	C12	H14	120.4°	120.0°
C10	C11	C12	C13	179.6°	178.7°
C10	C11	C12	C14	55.7°	61.4°
C11	C10	H11	H12	119.2°	120.0°
C10	C11	C12	H	61.2°	58.6°
C10	C11	H13	H14	118.8°	119.9°
C11	C10	C9	H10	69.5°	174.4°
C11	C10	C9	H9	170.8°	65.3°
C11	C12	C13	C14	121.3°	119.8°
C11	C12	C13	H	119.1°	120.1°
C11	C12	C13	N1	109.3°	180.0°
C11	C12	C13	O3	71.5°	0.1°
C11	C12	C14	H	116.9°	120.0°
C11	C12	C14	N	60.5°	54.7°
C12	C11	C10	H11	171.7°	58.6°
C12	C11	C10	H12	68.9°	178.6°
C12	C11	H13	H14	118.8°	120.0°
C11	C12	C14	H17	59.4°	65.1°
C11	C12	C14	H18	179.7°	174.5°
C12	C13	N1	O3	179.2°	179.9°
C13	C12	C14	H	119.7°	120.1°
C13	C12	C14	N	176.1°	174.6°
C12	C13	N1	H16	179.2°	180.0°
C12	C13	N1	H15	0.8°	0.3°
C13	C12	C11	H13	59.2°	61.3°
C13	C12	C11	H14	60.0°	58.7°
C13	C12	C14	H17	64.0°	54.8°
C13	C12	C14	H18	56.2°	65.5°
N1	C13	C12	C14	129.4°	60.1°
C13	N1	H16	H15	180.0°	179.7°
N1	C13	C12	H	9.8°	60.0°
O3	C13	C12	C14	49.9°	119.9°
O3	C13	N1	H16	0.0°	0.0°
O3	C13	N1	H15	180.0°	179.7°
O3	C13	C12	H	169.4°	120.0°
C12	C14	N	H17	119.9°	119.8°
C12	C14	N	H18	119.9°	119.8°
C14	C12	C11	H13	64.6°	58.6°
C14	C12	C11	H14	176.2°	178.6°
C12	C14	H17	H18	120.3°	120.3°
N	C14	C12	H	56.5°	65.4°
C14	N	C9	H10	61.7°	173.5°
C14	N	C9	H9	178.6°	66.2°
N	C14	H17	H18	120.3°	120.5°
H11	C10	C11	H13	51.4°	178.6°
H11	C10	C11	H14	67.9°	61.4°
H11	C10	C9	H10	50.8°	54.4°
H11	C10	C9	H9	68.9°	174.8°
H12	C10	C11	H13	170.8°	61.4°
H12	C10	C11	H14	51.6°	58.5°
H12	C10	C9	H10	170.2°	65.6°
H12	C10	C9	H9	50.6°	54.7°
H	C12	C11	H13	178.4°	178.6°
H	C12	C11	H14	59.2°	61.4°
H	C12	C14	H17	176.4°	174.9°
H	C12	C14	H18	63.4°	54.5°
H3	C	H1	H2	120.0°	120.0°
H5	C3	C2	H4	2.2°	0.3°

Release date:	2025-02-26
Definition date:	2025-01-13
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HZG