A1A4B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.51Å
C1	C2	sing	1.53Å	1.52Å
C2	C3	sing	1.53Å	1.52Å
C3	C4	sing	1.53Å	1.51Å
C4	C5	sing	1.53Å	1.52Å
C5	N	sing	1.47Å	1.47Å
C1	N	sing	1.47Å	1.47Å
N	C6	sing	1.35Å	1.34Å
C6	O	doub	1.22Å	1.22Å
C7	C6	sing	1.47Å	1.49Å
C7	S	sing	1.76Å	1.72Å	Aromatic
S	C8	sing	1.71Å	1.72Å	Aromatic
C8	N1	doub	1.29Å	1.30Å	Aromatic
N1	C9	sing	1.31Å	1.38Å	Aromatic
C9	C7	doub	1.36Å	1.37Å	Aromatic
C10	C9	sing	1.51Å	1.49Å
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
C8	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C1	H3	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
C3	H7	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	112.5°	109.6°
C	C1	N	111.0°	109.6°
C	C1	H3	107.8°	109.7°
C1	C	H1	109.5°	109.5°
C1	C	H	109.5°	109.5°
C1	C	H2	109.4°	109.4°
C1	C2	C3	112.3°	109.3°
C2	C1	N	109.3°	108.8°
C2	C1	H3	107.8°	109.6°
C1	C2	H4	108.8°	109.5°
C1	C2	H5	108.8°	109.5°
C2	C3	C4	111.7°	109.6°
C2	C3	H7	108.9°	109.4°
C2	C3	H6	108.9°	109.5°
C3	C2	H4	108.8°	109.5°
C3	C2	H5	108.8°	109.5°
C3	C4	C5	111.3°	109.3°
C3	C4	H8	109.0°	109.5°
C3	C4	H9	109.0°	109.6°
C4	C3	H7	108.9°	109.5°
C4	C3	H6	108.9°	109.5°
C4	C5	N	110.8°	108.8°
C5	C4	H8	109.0°	109.5°
C5	C4	H9	109.0°	109.5°
C4	C5	H10	109.1°	109.6°
C4	C5	H11	109.1°	109.6°
C5	N	C1	113.5°	118.7°
C5	N	C6	124.3°	120.6°
N	C5	H10	109.1°	109.6°
N	C5	H11	109.1°	109.6°
C1	N	C6	122.3°	120.6°
N	C1	H3	108.3°	109.6°
N	C6	O	120.0°	120.0°
N	C6	C7	121.9°	120.0°
O	C6	C7	118.1°	120.0°
C6	C7	S	120.2°	126.1°
C6	C7	C9	129.9°	126.2°
C7	S	C8	88.9°	90.3°
S	C7	C9	109.9°	107.7°
S	C8	N1	116.1°	110.4°
S	C8	H12	122.0°	124.8°
C8	N1	C9	110.3°	117.4°
N1	C8	H12	122.0°	124.8°
N1	C9	C7	114.9°	114.2°
N1	C9	C10	118.3°	122.9°
C7	C9	C10	126.7°	122.9°
C9	C10	H13	109.5°	109.5°
C9	C10	H14	109.5°	109.5°
C9	C10	H15	109.5°	109.5°
H8	C4	H9	109.5°	109.5°
H10	C5	H11	109.5°	109.8°
H13	C10	H14	109.4°	109.5°
H13	C10	H15	109.5°	109.5°
H14	C10	H15	109.5°	109.5°
H1	C	H	109.5°	109.5°
H1	C	H2	109.5°	109.4°
H	C	H2	109.5°	109.5°
H7	C3	H6	109.4°	109.4°
H4	C2	H5	109.4°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	N	123.9°	119.8°
C	C1	C2	H3	118.7°	120.4°
C	C1	C2	C3	117.3°	174.4°
C	C1	N	C5	64.1°	173.4°
C	C1	N	H3	118.1°	120.4°
C	C1	N	C6	116.1°	6.5°
C1	C	H1	H	120.0°	120.0°
C1	C	H1	H2	120.0°	119.9°
C1	C	H	H2	119.9°	120.0°
C	C1	C2	H4	122.2°	65.6°
C	C1	C2	H5	3.1°	54.5°
C1	C2	C3	H4	120.4°	120.0°
C1	C2	C3	H5	120.4°	119.9°
C1	C2	C3	C4	48.8°	61.3°
C2	C1	N	C5	60.7°	53.6°
C2	C1	N	H3	117.1°	119.8°
C2	C1	N	C6	119.1°	126.3°
C2	C1	C	H1	180.0°	46.9°
C2	C1	C	H	60.0°	166.9°
C2	C1	C	H2	60.0°	73.0°
C1	C2	C3	H7	71.5°	178.6°
C1	C2	C3	H6	169.2°	58.7°
C1	C2	H4	H5	118.7°	120.1°
C2	C3	C4	H7	120.4°	120.0°
C2	C3	C4	H6	120.3°	120.1°
C2	C3	C4	C5	53.9°	61.4°
C3	C2	C1	N	6.5°	54.6°
C2	C3	C4	H8	174.2°	58.6°
C2	C3	C4	H9	66.4°	178.6°
C3	C2	C1	H3	124.0°	65.2°
C2	C3	H7	H6	118.9°	119.9°
C3	C2	H4	H5	118.7°	120.1°
C3	C4	C5	H8	120.3°	120.0°
C3	C4	C5	H9	120.3°	120.1°
C3	C4	C5	N	2.9°	54.6°
C3	C4	H8	H9	119.1°	120.2°
C3	C4	C5	H10	117.3°	65.1°
C3	C4	C5	H11	123.1°	174.4°
C4	C3	H7	H6	119.0°	120.0°
C4	C3	C2	H4	169.3°	178.7°
C4	C3	C2	H5	71.6°	58.6°
C4	C5	N	H10	120.2°	119.7°
C4	C5	N	H11	120.2°	119.8°
C4	C5	N	C1	55.8°	53.6°
C4	C5	N	C6	124.0°	126.4°
C5	C4	H8	H9	119.2°	120.0°
C4	C5	H10	H11	119.4°	120.4°
C5	C4	C3	H7	66.5°	178.6°
C5	C4	C3	H6	174.2°	58.7°
C5	N	C1	C6	179.8°	179.9°
C5	N	C6	O	3.5°	176.3°
C5	N	C6	C7	176.7°	3.6°
N	C5	C4	H8	123.2°	65.3°
N	C5	C4	H9	117.3°	174.7°
N	C5	H10	H11	119.4°	120.4°
C5	N	C1	H3	177.8°	66.2°
C1	N	C6	O	176.7°	3.8°
C1	N	C6	C7	3.1°	176.3°
C1	N	C5	H10	176.0°	66.2°
C1	N	C5	H11	64.4°	173.4°
N	C1	C	H1	57.1°	166.2°
N	C1	C	H	62.9°	73.7°
N	C1	C	H2	177.1°	46.3°
N	C1	C2	H4	113.9°	174.6°
N	C1	C2	H5	127.0°	65.3°
N	C6	O	C7	179.8°	180.0°
N	C6	C7	S	95.5°	51.6°
N	C6	C7	C9	86.7°	128.5°
C6	N	C5	H10	3.8°	113.9°
C6	N	C5	H11	115.8°	6.6°
C6	N	C1	H3	2.0°	113.9°
O	C6	C7	S	84.7°	128.4°
O	C6	C7	C9	93.1°	51.5°
C6	C7	S	C9	178.2°	179.9°
C6	C7	S	C8	179.5°	180.0°
C6	C7	C9	N1	179.5°	180.0°
C6	C7	C9	C10	2.7°	0.1°
C7	S	C8	N1	0.9°	0.0°
S	C7	C9	N1	1.5°	0.0°
S	C7	C9	C10	175.2°	180.0°
C7	S	C8	H12	179.1°	179.9°
S	C8	N1	H12	180.0°	179.9°
S	C8	N1	C9	0.2°	0.0°
C8	S	C7	C9	1.3°	0.0°
C8	N1	C9	C7	0.9°	0.1°
C8	N1	C9	C10	176.2°	180.0°
N1	C9	C7	C10	176.8°	180.0°
C9	N1	C8	H12	179.8°	180.0°
N1	C9	C10	H13	0.0°	90.0°
N1	C9	C10	H14	120.0°	150.0°
N1	C9	C10	H15	120.0°	30.0°
C7	C9	C10	H13	176.6°	90.0°
C7	C9	C10	H14	56.7°	30.0°
C7	C9	C10	H15	63.4°	150.0°
C9	C10	H13	H14	120.0°	120.0°
C9	C10	H13	H15	120.0°	120.0°
C9	C10	H14	H15	120.0°	120.0°
H8	C4	C5	H10	3.0°	174.9°
H8	C4	C5	H11	116.6°	54.5°
H8	C4	C3	H7	53.8°	61.4°
H8	C4	C3	H6	65.5°	178.6°
H9	C4	C5	H10	122.5°	54.9°
H9	C4	C5	H11	2.9°	65.5°
H9	C4	C3	H7	173.2°	58.6°
H9	C4	C3	H6	53.9°	61.3°
H13	C10	H14	H15	120.0°	120.0°
H3	C1	C	H1	61.4°	73.4°
H3	C1	C	H	178.6°	46.6°
H3	C1	C	H2	58.7°	166.7°
H3	C1	C2	H4	3.6°	54.8°
H3	C1	C2	H5	115.6°	174.9°
H1	C	H	H2	120.0°	120.0°
H7	C3	C2	H4	48.9°	58.7°
H7	C3	C2	H5	168.0°	61.5°
H6	C3	C2	H4	70.4°	61.2°
H6	C3	C2	H5	48.8°	178.6°

Release date:	2024-11-06
Definition date:	2024-08-29
Last modified:	2024-11-01
Release status:	REL
Processing site:	RCSB
Derived from:	7HGG