A1A3S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.47Å
C1	N	sing	1.47Å	1.48Å
C2	C1	sing	1.51Å	1.53Å
O	C2	doub	1.21Å	1.22Å
N1	C2	sing	1.35Å	1.35Å
N1	C3	sing	1.47Å	1.47Å
C3	C4	sing	1.53Å	1.52Å
C4	C5	sing	1.53Å	1.53Å
C5	C6	sing	1.53Å	1.53Å
C6	C7	sing	1.53Å	1.51Å
C7	N1	sing	1.47Å	1.47Å
N	S	sing	1.66Å	1.64Å
O1	S	doub	1.42Å	1.43Å
S	O2	doub	1.42Å	1.43Å
C8	S	sing	1.81Å	1.75Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C7	H14	sing	1.09Å	1.10Å
C8	H17	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C1	115.5°	120.0°
C	N	S	118.6°	120.0°
N	C	H2	109.5°	109.4°
N	C	H1	109.5°	109.5°
N	C	H	109.5°	109.5°
N	C1	C2	114.8°	109.5°
C1	N	S	120.6°	120.0°
N	C1	H3	108.1°	109.5°
N	C1	H4	108.1°	109.4°
C1	C2	O	120.9°	120.0°
C1	C2	N1	117.0°	120.0°
C2	C1	H3	108.1°	109.5°
C2	C1	H4	108.1°	109.5°
O	C2	N1	122.0°	120.0°
C2	N1	C3	122.3°	120.6°
C2	N1	C7	123.4°	120.6°
N1	C3	C4	112.5°	108.8°
C3	N1	C7	114.2°	118.7°
N1	C3	H5	108.7°	109.6°
N1	C3	H6	108.7°	109.6°
C3	C4	C5	111.8°	109.3°
C3	C4	H7	108.9°	109.6°
C3	C4	H8	108.9°	109.4°
C4	C3	H5	108.7°	109.6°
C4	C3	H6	108.7°	109.6°
C4	C5	C6	111.0°	109.4°
C5	C4	H7	108.9°	109.5°
C5	C4	H8	108.9°	109.5°
C4	C5	H9	109.1°	109.5°
C4	C5	H10	109.1°	109.4°
C5	C6	C7	110.6°	109.3°
C6	C5	H9	109.1°	109.5°
C6	C5	H10	109.1°	109.5°
C5	C6	H11	109.2°	109.5°
C5	C6	H12	109.2°	109.5°
C6	C7	N1	110.6°	108.8°
C7	C6	H11	109.2°	109.3°
C7	C6	H12	109.2°	109.7°
C6	C7	H13	109.2°	109.6°
C6	C7	H14	109.2°	109.6°
N1	C7	H13	109.2°	109.6°
N1	C7	H14	109.2°	109.6°
N	S	O1	107.2°	104.3°
N	S	O2	106.9°	104.3°
N	S	C8	107.3°	104.5°
O1	S	O2	118.4°	121.0°
O1	S	C8	107.7°	110.5°
O2	S	C8	108.9°	110.5°
S	C8	H17	109.5°	109.5°
S	C8	H15	109.5°	109.5°
S	C8	H16	109.5°	109.5°
H7	C4	H8	109.5°	109.5°
H9	C5	H10	109.5°	109.5°
H11	C6	H12	109.4°	109.5°
H13	C7	H14	109.5°	109.7°
H17	C8	H15	109.5°	109.5°
H17	C8	H16	109.4°	109.5°
H15	C8	H16	109.5°	109.5°
H2	C	H1	109.5°	109.5°
H2	C	H	109.5°	109.4°
H1	C	H	109.5°	109.5°
H3	C1	H4	109.5°	109.5°
H5	C3	H6	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C1	S	154.1°	179.9°
C	N	C1	C2	63.1°	85.0°
C	N	S	O1	175.8°	154.0°
C	N	S	O2	48.0°	26.1°
C	N	S	C8	68.8°	90.0°
N	C	H2	H1	120.0°	120.0°
N	C	H2	H	120.0°	120.0°
N	C	H1	H	120.0°	120.1°
C	N	C1	H3	176.1°	35.1°
C	N	C1	H4	57.7°	155.0°
N	C1	C2	H3	120.8°	120.0°
N	C1	C2	H4	120.8°	120.0°
N	C1	C2	O	92.4°	0.0°
N	C1	C2	N1	89.5°	180.0°
C1	N	S	O1	30.9°	26.1°
C1	N	S	O2	158.7°	154.0°
C1	N	S	C8	84.5°	90.0°
C1	N	C	H2	180.0°	90.1°
C1	N	C	H1	60.0°	29.9°
C1	N	C	H	60.0°	150.0°
N	C1	H3	H4	117.6°	119.9°
C1	C2	O	N1	178.0°	180.0°
C1	C2	N1	C3	168.0°	180.0°
C1	C2	N1	C7	9.8°	0.3°
C2	C1	N	S	142.8°	95.0°
C2	C1	H3	H4	117.5°	120.1°
O	C2	N1	C3	10.1°	0.0°
O	C2	N1	C7	172.1°	179.8°
O	C2	C1	H3	146.8°	120.0°
O	C2	C1	H4	28.4°	119.9°
C2	N1	C3	C7	178.0°	179.7°
C2	N1	C3	C4	129.9°	126.4°
C2	N1	C7	C6	125.6°	126.4°
C2	N1	C7	H13	114.2°	6.6°
C2	N1	C7	H14	5.4°	113.8°
N1	C2	C1	H3	31.3°	60.0°
N1	C2	C1	H4	149.7°	60.0°
C2	N1	C3	H5	109.6°	113.8°
C2	N1	C3	H6	9.5°	6.5°
N1	C3	C4	H5	120.5°	119.8°
N1	C3	C4	H6	120.5°	119.9°
N1	C3	C4	C5	48.8°	54.6°
C3	N1	C7	C6	56.5°	53.4°
N1	C3	C4	H7	169.1°	65.4°
N1	C3	C4	H8	71.6°	174.5°
C3	N1	C7	H13	63.7°	173.1°
C3	N1	C7	H14	176.7°	66.4°
N1	C3	H5	H6	118.6°	120.4°
C3	C4	C5	H7	120.3°	120.1°
C3	C4	C5	H8	120.4°	119.8°
C3	C4	C5	C6	51.1°	61.6°
C4	C3	N1	C7	52.1°	53.4°
C3	C4	H7	H8	118.9°	120.0°
C3	C4	C5	H9	69.1°	58.5°
C3	C4	C5	H10	171.3°	178.4°
C4	C3	H5	H6	118.6°	120.3°
C4	C5	C6	H9	120.2°	120.0°
C4	C5	C6	H10	120.2°	119.9°
C4	C5	C6	C7	55.8°	61.6°
C5	C4	H7	H8	118.9°	120.1°
C4	C5	H9	H10	119.3°	119.9°
C4	C5	C6	H11	175.9°	178.7°
C4	C5	C6	H12	64.4°	58.6°
C5	C4	C3	H5	71.7°	65.2°
C5	C4	C3	H6	169.2°	174.4°
C5	C6	C7	H11	120.2°	119.8°
C5	C6	C7	H12	120.2°	120.1°
C5	C6	C7	N1	57.6°	54.8°
C6	C5	C4	H7	171.5°	58.5°
C6	C5	C4	H8	69.2°	178.6°
C6	C5	H9	H10	119.3°	120.1°
C5	C6	H11	H12	119.5°	120.1°
C5	C6	C7	H13	62.5°	174.5°
C5	C6	C7	H14	177.8°	65.1°
C6	C7	N1	H13	120.2°	119.7°
C6	C7	N1	H14	120.2°	119.8°
C7	C6	C5	H9	64.5°	58.4°
C7	C6	C5	H10	176.0°	178.4°
C7	C6	H11	H12	119.5°	120.2°
C6	C7	H13	H14	119.5°	120.4°
N1	C7	C6	H11	177.8°	174.6°
N1	C7	C6	H12	62.5°	65.3°
N1	C7	H13	H14	119.4°	120.4°
C7	N1	C3	H5	68.4°	66.4°
C7	N1	C3	H6	172.5°	173.2°
N	S	O1	O2	120.9°	116.8°
N	S	O1	C8	115.1°	111.7°
N	S	O2	C8	115.6°	111.7°
N	S	C8	H17	180.0°	60.0°
N	S	C8	H15	60.0°	60.0°
N	S	C8	H16	60.0°	180.0°
S	N	C	H2	25.4°	90.0°
S	N	C	H1	145.4°	150.0°
S	N	C	H	94.6°	29.9°
S	N	C1	H3	22.0°	145.0°
S	N	C1	H4	96.4°	25.0°
O1	S	O2	C8	123.3°	131.5°
O1	S	C8	H17	64.9°	171.6°
O1	S	C8	H15	175.1°	51.6°
O1	S	C8	H16	55.1°	68.4°
O2	S	C8	H17	64.6°	51.6°
O2	S	C8	H15	55.4°	171.7°
O2	S	C8	H16	175.4°	68.4°
S	C8	H17	H15	120.0°	120.0°
S	C8	H17	H16	120.0°	120.0°
S	C8	H15	H16	120.0°	120.0°
H7	C4	C5	H9	51.3°	178.5°
H7	C4	C5	H10	68.3°	61.5°
H7	C4	C3	H5	48.6°	174.8°
H7	C4	C3	H6	70.4°	54.5°
H8	C4	C5	H9	170.6°	61.3°
H8	C4	C5	H10	51.0°	58.6°
H8	C4	C3	H5	167.9°	54.7°
H8	C4	C3	H6	48.9°	65.6°
H9	C5	C6	H11	55.7°	61.3°
H9	C5	C6	H12	175.4°	178.6°
H10	C5	C6	H11	63.8°	58.7°
H10	C5	C6	H12	55.8°	61.4°
H11	C6	C7	H13	57.7°	65.7°
H11	C6	C7	H14	62.0°	54.8°
H12	C6	C7	H13	177.3°	54.4°
H12	C6	C7	H14	57.6°	174.8°
H17	C8	H15	H16	120.0°	120.0°
H2	C	H1	H	120.0°	119.9°

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