A1B5M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.46Å
N	C1	sing	1.36Å	1.34Å	Aromatic
C1	C2	doub	1.36Å	1.38Å	Aromatic
C2	N1	sing	1.41Å	1.41Å
N1	S	sing	1.66Å	1.63Å
O	S	doub	1.42Å	1.43Å
O1	S	doub	1.42Å	1.43Å
S	N2	sing	1.66Å	1.61Å
N2	C3	sing	1.47Å	1.48Å
C3	C4	sing	1.53Å	1.51Å
C4	C5	sing	1.53Å	1.54Å
C5	C6	sing	1.53Å	1.54Å
C6	C7	sing	1.51Å	1.52Å
N3	C7	sing	1.35Å	1.34Å
C7	O2	doub	1.21Å	1.24Å
C8	C6	sing	1.53Å	1.53Å
N2	C8	sing	1.47Å	1.48Å
C9	C2	sing	1.40Å	1.39Å	Aromatic
N4	C9	doub	1.31Å	1.32Å	Aromatic
N	N4	sing	1.40Å	1.36Å	Aromatic
N1	H5	sing	0.97Å	1.00Å
N3	H13	sing	0.97Å	1.00Å
N3	H12	sing	0.97Å	1.00Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
C6	H	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C1	H4	sing	1.08Å	1.08Å
C9	H16	sing	1.08Å	1.08Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	127.5°	126.1°
C	N	N4	120.0°	126.0°
N	C	H2	109.5°	109.5°
N	C	H1	109.5°	109.4°
N	C	H3	109.5°	109.5°
N	C1	C2	106.3°	107.6°
C1	N	N4	112.5°	107.9°
N	C1	H4	126.8°	126.2°
C1	C2	N1	128.0°	126.1°
C1	C2	C9	105.2°	107.9°
C2	C1	H4	126.8°	126.2°
C2	N1	S	120.6°	120.0°
N1	C2	C9	126.8°	126.0°
C2	N1	H5	106.6°	120.0°
N1	S	O	109.6°	106.4°
N1	S	O1	104.2°	106.4°
N1	S	N2	108.2°	107.2°
S	N1	H5	106.6°	120.0°
O	S	O1	118.6°	123.1°
O	S	N2	106.2°	106.4°
O1	S	N2	109.7°	106.4°
S	N2	C3	115.1°	120.6°
S	N2	C8	113.6°	120.6°
N2	C3	C4	112.0°	108.8°
C3	N2	C8	114.0°	118.8°
N2	C3	H7	108.8°	109.6°
N2	C3	H6	108.8°	109.7°
C3	C4	C5	110.5°	109.4°
C3	C4	H8	109.2°	109.5°
C3	C4	H9	109.2°	109.5°
C4	C3	H7	108.9°	109.5°
C4	C3	H6	108.9°	109.5°
C4	C5	C6	110.4°	109.5°
C5	C4	H8	109.2°	109.5°
C5	C4	H9	109.2°	109.6°
C4	C5	H10	109.2°	109.4°
C4	C5	H11	109.3°	109.5°
C5	C6	C7	112.5°	109.5°
C5	C6	C8	109.8°	109.3°
C6	C5	H10	109.2°	109.4°
C6	C5	H11	109.2°	109.5°
C5	C6	H	108.1°	109.4°
C6	C7	N3	115.7°	120.0°
C6	C7	O2	121.0°	120.0°
C7	C6	C8	109.7°	109.5°
C7	C6	H	108.4°	109.5°
N3	C7	O2	123.1°	119.9°
C7	N3	H13	120.0°	120.0°
C7	N3	H12	120.0°	120.0°
C6	C8	N2	109.7°	108.8°
C8	C6	H	108.2°	109.6°
C6	C8	H14	109.4°	109.6°
C6	C8	H15	109.4°	109.6°
N2	C8	H14	109.4°	109.6°
N2	C8	H15	109.4°	109.7°
C2	C9	N4	111.5°	108.4°
C2	C9	H16	124.2°	125.8°
C9	N4	N	104.5°	108.3°
N4	C9	H16	124.2°	125.8°
H13	N3	H12	120.0°	120.0°
H8	C4	H9	109.5°	109.5°
H10	C5	H11	109.5°	109.5°
H14	C8	H15	109.5°	109.6°
H7	C3	H6	109.5°	109.6°
H2	C	H1	109.5°	109.4°
H2	C	H3	109.5°	109.5°
H1	C	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	N4	176.6°	179.8°
C	N	C1	C2	176.0°	180.0°
C	N	N4	C9	176.2°	179.8°
C	N	C1	H4	4.0°	0.1°
N	C	H2	H1	120.0°	120.0°
N	C	H2	H3	120.0°	120.0°
N	C	H1	H3	120.0°	120.0°
N	C1	C2	H4	180.0°	180.0°
N	C1	C2	N1	179.1°	180.0°
N	C1	C2	C9	0.2°	0.2°
C1	N	N4	C9	0.7°	0.0°
C1	N	C	H2	176.4°	90.0°
C1	N	C	H1	63.6°	150.0°
C1	N	C	H3	56.4°	30.0°
C1	C2	N1	C9	178.7°	179.7°
C1	C2	N1	S	44.2°	135.0°
C1	C2	C9	N4	0.2°	0.2°
C2	C1	N	N4	0.6°	0.1°
C1	C2	N1	H5	165.7°	44.7°
C1	C2	C9	H16	179.8°	179.8°
C2	N1	S	H5	121.5°	179.7°
C2	N1	S	O	41.3°	50.9°
C2	N1	S	O1	169.3°	176.2°
C2	N1	S	N2	74.0°	62.7°
N1	C2	C9	N4	178.7°	179.9°
N1	C2	C1	H4	0.9°	0.0°
N1	C2	C9	H16	1.3°	0.0°
N1	S	O	O1	119.4°	122.9°
N1	S	O	N2	116.6°	114.1°
N1	S	O1	N2	115.6°	114.1°
N1	S	N2	C3	64.5°	95.5°
N1	S	N2	C8	161.5°	84.4°
S	N1	C2	C9	134.5°	45.3°
O	S	O1	N2	122.2°	122.9°
O	S	N2	C3	177.9°	18.0°
O	S	N2	C8	43.9°	162.0°
O	S	N1	H5	80.2°	129.4°
O1	S	N2	C3	48.6°	150.9°
O1	S	N2	C8	85.5°	29.1°
O1	S	N1	H5	47.8°	3.4°
S	N2	C3	C8	133.8°	180.0°
S	N2	C3	C4	171.1°	126.4°
S	N2	C8	C6	168.7°	126.4°
N2	S	N1	H5	164.4°	117.0°
S	N2	C8	H14	71.3°	113.8°
S	N2	C8	H15	48.7°	6.5°
S	N2	C3	H7	68.5°	6.7°
S	N2	C3	H6	50.7°	113.8°
N2	C3	C4	H7	120.4°	119.8°
N2	C3	C4	H6	120.4°	119.9°
N2	C3	C4	C5	52.9°	54.6°
C3	N2	C8	C6	56.8°	53.7°
N2	C3	C4	H8	173.1°	65.3°
N2	C3	C4	H9	67.2°	174.7°
C3	N2	C8	H14	63.3°	66.2°
C3	N2	C8	H15	176.8°	173.5°
N2	C3	H7	H6	118.8°	120.5°
C3	C4	C5	H8	120.1°	119.9°
C3	C4	C5	H9	120.1°	120.0°
C3	C4	C5	C6	55.1°	61.3°
C4	C3	N2	C8	55.0°	53.6°
C3	C4	H8	H9	119.5°	120.0°
C3	C4	C5	H10	65.0°	58.6°
C3	C4	C5	H11	175.2°	178.6°
C4	C3	H7	H6	118.9°	120.2°
C4	C5	C6	H10	120.1°	119.9°
C4	C5	C6	H11	120.2°	120.1°
C4	C5	C6	C7	179.9°	178.7°
C4	C5	C6	C8	57.6°	61.3°
C5	C4	H8	H9	119.5°	120.1°
C4	C5	H10	H11	119.6°	120.0°
C4	C5	C6	H	60.2°	58.7°
C5	C4	C3	H7	67.5°	174.4°
C5	C4	C3	H6	173.3°	65.3°
C5	C6	C7	C8	122.5°	119.8°
C5	C6	C7	H	119.5°	120.0°
C5	C6	C7	N3	115.9°	60.0°
C5	C6	C7	O2	68.8°	120.0°
C5	C6	C8	H	117.8°	119.9°
C5	C6	C8	N2	57.4°	54.6°
C6	C5	C4	H8	175.2°	58.6°
C6	C5	C4	H9	65.0°	178.7°
C6	C5	H10	H11	119.6°	120.0°
C5	C6	C8	H14	62.6°	65.2°
C5	C6	C8	H15	177.4°	174.5°
C6	C7	N3	O2	175.2°	180.0°
C7	C6	C8	H	118.1°	120.1°
C7	C6	C8	N2	178.5°	174.6°
C6	C7	N3	H13	175.2°	0.0°
C6	C7	N3	H12	4.8°	180.0°
C7	C6	C5	H10	60.0°	61.4°
C7	C6	C5	H11	59.7°	58.6°
C7	C6	C8	H14	61.5°	54.8°
C7	C6	C8	H15	58.5°	65.5°
N3	C7	C6	C8	121.6°	179.8°
C7	N3	H13	H12	180.0°	180.0°
N3	C7	C6	H	3.6°	60.0°
O2	C7	C6	C8	53.7°	0.2°
O2	C7	N3	H13	0.0°	180.0°
O2	C7	N3	H12	180.0°	0.0°
O2	C7	C6	H	171.7°	120.0°
C6	C8	N2	H14	120.0°	119.8°
C6	C8	N2	H15	120.0°	119.8°
C8	C6	C5	H10	62.5°	58.6°
C8	C6	C5	H11	177.8°	178.6°
C6	C8	H14	H15	119.9°	120.3°
N2	C8	C6	H	60.4°	65.3°
N2	C8	H14	H15	119.9°	120.4°
C8	N2	C3	H7	65.4°	173.4°
C8	N2	C3	H6	175.4°	66.2°
C2	C9	N4	H16	180.0°	179.9°
C2	C9	N4	N	0.5°	0.1°
C9	C2	N1	H5	13.0°	135.1°
C9	C2	C1	H4	179.8°	179.8°
N4	N	C1	H4	179.5°	179.9°
N	N4	C9	H16	179.4°	179.8°
N4	N	C	H2	0.0°	89.8°
N4	N	C	H1	120.0°	30.2°
N4	N	C	H3	120.0°	150.2°
H8	C4	C5	H10	55.1°	178.6°
H8	C4	C5	H11	64.6°	61.5°
H8	C4	C3	H7	52.7°	54.5°
H8	C4	C3	H6	66.6°	174.8°
H9	C4	C5	H10	174.8°	61.4°
H9	C4	C5	H11	55.1°	58.6°
H9	C4	C3	H7	172.4°	65.5°
H9	C4	C3	H6	53.1°	54.8°
H10	C5	C6	H	179.6°	178.6°
H11	C5	C6	H	59.9°	61.4°
H	C6	C8	H14	179.6°	174.9°
H	C6	C8	H15	59.6°	54.6°
H2	C	H1	H3	120.0°	120.0°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I71