A1AJ3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.49Å
C1	N	doub	1.30Å	1.31Å	Aromatic
N	S	sing	1.70Å	1.67Å	Aromatic
S	C2	sing	1.72Å	1.73Å	Aromatic
C2	N1	sing	1.38Å	1.35Å
N1	C3	sing	1.47Å	1.46Å
C3	C4	sing	1.54Å	1.53Å
C4	C5	sing	1.55Å	1.53Å
C5	C6	sing	1.55Å	1.53Å
C6	C7	sing	1.54Å	1.54Å
C3	C7	sing	1.54Å	1.55Å
C8	C7	sing	1.53Å	1.53Å
C7	C9	sing	1.53Å	1.54Å
C9	O	sing	1.43Å	1.42Å
N2	C2	doub	1.32Å	1.31Å	Aromatic
C1	N2	sing	1.31Å	1.37Å	Aromatic
N1	H3	sing	0.97Å	1.00Å
C4	H6	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
O	H16	sing	0.97Å	0.95Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	118.8°	121.0°
C	C1	N2	121.6°	121.1°
C1	C	H1	109.5°	109.5°
C1	C	H	109.5°	109.4°
C1	C	H2	109.5°	109.5°
C1	N	S	107.9°	105.8°
N	C1	N2	119.6°	117.9°
N	S	C2	91.7°	94.6°
S	C2	N1	123.5°	127.5°
S	C2	N2	112.4°	105.0°
C2	N1	C3	126.0°	120.0°
N1	C2	N2	124.0°	127.4°
C2	N1	H3	105.2°	120.1°
N1	C3	C4	111.9°	110.0°
N1	C3	C7	114.1°	110.0°
C3	N1	H3	105.2°	119.9°
N1	C3	H4	109.5°	110.0°
C3	C4	C5	105.6°	104.2°
C4	C3	C7	104.1°	106.6°
C3	C4	H6	110.4°	110.5°
C3	C4	H5	110.4°	110.6°
C4	C3	H4	108.5°	110.0°
C4	C5	C6	106.6°	102.8°
C5	C4	H6	110.4°	110.5°
C5	C4	H5	110.4°	110.5°
C4	C5	H8	110.2°	110.8°
C4	C5	H7	110.2°	110.8°
C5	C6	C7	105.2°	104.2°
C6	C5	H8	110.2°	110.7°
C6	C5	H7	110.2°	110.7°
C5	C6	H10	110.5°	110.5°
C5	C6	H9	110.5°	110.5°
C6	C7	C3	101.1°	106.6°
C6	C7	C8	109.9°	110.0°
C6	C7	C9	110.8°	110.0°
C7	C6	H10	110.5°	110.5°
C7	C6	H9	110.5°	110.4°
C3	C7	C8	113.0°	110.1°
C3	C7	C9	113.7°	110.0°
C7	C3	H4	108.4°	110.1°
C8	C7	C9	108.1°	110.0°
C7	C8	H13	109.5°	109.4°
C7	C8	H12	109.5°	109.4°
C7	C8	H11	109.4°	109.4°
C7	C9	O	113.5°	109.4°
C7	C9	H14	108.5°	109.5°
C7	C9	H15	108.4°	109.5°
C9	O	H16	109.5°	114.0°
O	C9	H14	108.5°	109.5°
O	C9	H15	108.5°	109.5°
C2	N2	C1	108.3°	116.8°
H6	C4	H5	109.5°	110.4°
H8	C5	H7	109.5°	110.8°
H10	C6	H9	109.5°	110.5°
H13	C8	H12	109.5°	109.5°
H13	C8	H11	109.4°	109.5°
H12	C8	H11	109.5°	109.5°
H14	C9	H15	109.5°	109.5°
H1	C	H	109.5°	109.4°
H1	C	H2	109.4°	109.5°
H	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	N2	179.1°	179.8°
C	C1	N	S	178.9°	180.0°
C	C1	N2	C2	178.7°	179.8°
C1	C	H1	H	120.0°	119.9°
C1	C	H1	H2	120.0°	120.0°
C1	C	H	H2	120.0°	120.0°
C1	N	S	C2	0.1°	0.0°
N	C1	N2	C2	0.4°	0.5°
N	C1	C	H1	0.0°	90.1°
N	C1	C	H	120.0°	150.0°
N	C1	C	H2	120.0°	30.0°
N	S	C2	N1	178.5°	180.0°
N	S	C2	N2	0.3°	0.2°
S	N	C1	N2	0.2°	0.3°
S	C2	N1	N2	178.6°	179.7°
S	C2	N1	C3	179.8°	0.0°
S	C2	N2	C1	0.4°	0.4°
S	C2	N1	H3	57.9°	179.7°
C2	N1	C3	H3	122.2°	179.7°
C2	N1	C3	C4	103.4°	86.7°
C2	N1	C3	C7	138.7°	156.1°
N1	C2	N2	C1	178.3°	179.8°
C2	N1	C3	H4	17.0°	34.6°
N1	C3	C4	C7	123.7°	119.3°
N1	C3	C4	H4	121.0°	121.3°
N1	C3	C4	C5	152.4°	95.7°
N1	C3	C7	C6	163.0°	119.3°
N1	C3	C7	H4	122.3°	121.4°
N1	C3	C7	C8	45.6°	0.0°
N1	C3	C7	C9	78.2°	121.5°
C3	N1	C2	N2	1.6°	179.7°
N1	C3	C4	H6	88.2°	23.0°
N1	C3	C4	H5	33.0°	145.6°
C3	C4	C5	H6	119.4°	118.7°
C3	C4	C5	H5	119.4°	118.8°
C3	C4	C5	C6	5.0°	37.9°
C4	C3	C7	C6	40.8°	0.0°
C4	C3	C7	H4	115.4°	119.3°
C4	C3	C7	C8	76.7°	119.3°
C4	C3	C7	C9	159.5°	119.3°
C4	C3	N1	H3	18.8°	93.6°
C3	C4	H6	H5	121.8°	122.7°
C3	C4	C5	H8	114.6°	156.3°
C3	C4	C5	H7	124.5°	80.4°
C4	C5	C6	H8	119.6°	118.4°
C4	C5	C6	H7	119.6°	118.4°
C4	C5	C6	C7	20.8°	38.0°
C5	C4	C3	C7	28.7°	23.6°
C5	C4	H6	H5	121.8°	122.6°
C4	C5	H8	H7	121.3°	123.4°
C4	C5	C6	H10	98.5°	80.7°
C4	C5	C6	H9	140.1°	156.6°
C5	C4	C3	H4	86.6°	143.0°
C5	C6	C7	H10	119.3°	118.7°
C5	C6	C7	H9	119.3°	118.7°
C5	C6	C7	C3	37.8°	23.6°
C5	C6	C7	C8	81.9°	95.7°
C5	C6	C7	C9	158.7°	142.9°
C6	C5	C4	H6	124.3°	156.6°
C6	C5	C4	H5	114.5°	80.9°
C6	C5	H8	H7	121.3°	123.3°
C5	C6	H10	H9	121.9°	122.7°
C6	C7	C3	C8	117.4°	119.3°
C6	C7	C3	C9	118.8°	119.3°
C6	C7	C8	C9	121.0°	121.4°
C6	C7	C9	O	56.8°	61.5°
C7	C6	C5	H8	140.3°	156.3°
C7	C6	C5	H7	98.8°	80.4°
C7	C6	H10	H9	122.0°	122.5°
C6	C7	C8	H13	180.0°	58.5°
C6	C7	C8	H12	60.0°	178.5°
C6	C7	C8	H11	60.0°	61.5°
C6	C7	C9	H14	63.8°	178.5°
C6	C7	C9	H15	177.4°	58.5°
C6	C7	C3	H4	74.7°	119.3°
C3	C7	C8	C9	126.8°	121.4°
C3	C7	C9	O	56.3°	178.6°
C7	C3	N1	H3	99.1°	23.6°
C7	C3	C4	H6	148.1°	142.3°
C7	C3	C4	H5	90.7°	95.1°
C3	C7	C6	H10	81.5°	95.1°
C3	C7	C6	H9	157.1°	142.3°
C3	C7	C8	H13	67.9°	58.6°
C3	C7	C8	H12	172.1°	61.4°
C3	C7	C8	H11	52.1°	178.7°
C3	C7	C9	H14	176.9°	61.4°
C3	C7	C9	H15	64.3°	58.6°
C8	C7	C9	O	177.3°	59.9°
C8	C7	C6	H10	158.8°	145.6°
C8	C7	C6	H9	37.4°	23.0°
C7	C8	H13	H12	120.0°	119.9°
C7	C8	H13	H11	120.0°	120.0°
C7	C8	H12	H11	120.0°	119.9°
C8	C7	C9	H14	56.7°	60.1°
C8	C7	C9	H15	62.1°	179.9°
C8	C7	C3	H4	167.9°	121.4°
C7	C9	O	H14	120.6°	120.0°
C7	C9	O	H15	120.6°	120.0°
C9	C7	C6	H10	39.3°	24.2°
C9	C7	C6	H9	82.0°	98.4°
C9	C7	C8	H13	59.0°	180.0°
C9	C7	C8	H12	61.1°	60.1°
C9	C7	C8	H11	178.9°	59.9°
C7	C9	O	H16	180.0°	180.0°
C7	C9	H14	H15	118.1°	120.0°
C9	C7	C3	H4	44.1°	0.1°
O	C9	H14	H15	118.2°	120.0°
N2	C2	N1	H3	120.7°	0.0°
N2	C1	C	H1	179.1°	89.7°
N2	C1	C	H	59.1°	30.2°
N2	C1	C	H2	60.9°	150.2°
H3	N1	C3	H4	139.2°	145.1°
H6	C4	C5	H8	4.8°	85.1°
H6	C4	C5	H7	116.1°	38.3°
H6	C4	C3	H4	32.8°	98.3°
H5	C4	C5	H8	126.0°	37.4°
H5	C4	C5	H7	5.1°	160.8°
H5	C4	C3	H4	154.0°	24.3°
H8	C5	C6	H10	21.0°	37.6°
H8	C5	C6	H9	100.3°	85.0°
H7	C5	C6	H10	141.9°	160.9°
H7	C5	C6	H9	20.6°	38.2°
H13	C8	H12	H11	120.0°	120.1°
H16	O	C9	H14	59.4°	60.0°
H16	O	C9	H15	59.4°	60.0°
H1	C	H	H2	119.9°	120.0°

Release date:	2024-05-08
Definition date:	2024-04-03
Last modified:	2024-05-03
Release status:	REL
Processing site:	RCSB
Derived from:	7H2B