A1AXS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.46Å	1.47Å
N1	C2	sing	1.35Å	1.38Å
N1	C7	sing	1.46Å	1.49Å
C2	O1	doub	1.22Å	1.24Å
C2	C3	sing	1.47Å	1.50Å
C3	C4	doub	1.37Å	1.43Å	Aromatic
C3	S1	sing	1.76Å	1.74Å	Aromatic
C4	C5	sing	1.37Å	1.43Å	Aromatic
C5	C6	doub	1.34Å	1.34Å	Aromatic
C6	S1	sing	1.71Å	1.74Å	Aromatic
C7	C8	sing	1.55Å	1.55Å
C7	C12	sing	1.56Å	1.56Å
C8	C9	sing	1.57Å	1.54Å
C9	C10	sing	1.53Å	1.50Å
C9	C13	sing	1.57Å	1.52Å
C10	C11	doub	1.32Å	1.30Å
C11	C12	sing	1.53Å	1.51Å
C12	C13	sing	1.57Å	1.53Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C13	H133	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C2	116.6°	120.0°
C1	N1	C7	120.4°	120.0°
N1	C1	H13	109.5°	109.5°
N1	C1	H14	109.5°	109.5°
N1	C1	H15	109.5°	109.5°
C2	N1	C7	122.8°	120.0°
N1	C2	O1	121.6°	120.0°
N1	C2	C3	120.8°	120.1°
N1	C7	C8	110.3°	110.6°
N1	C7	C12	122.2°	110.5°
N1	C7	H7	108.3°	110.6°
O1	C2	C3	117.6°	120.0°
C2	C3	C4	128.1°	125.5°
C2	C3	S1	121.3°	125.4°
C4	C3	S1	110.6°	109.1°
C3	C4	C5	110.0°	113.3°
C3	C4	H4	125.0°	123.3°
C3	S1	C6	92.5°	91.5°
C4	C5	C6	116.0°	115.1°
C5	C4	H4	125.0°	123.4°
C4	C5	H5	122.0°	122.4°
C5	C6	S1	110.9°	111.0°
C6	C5	H5	122.0°	122.5°
C5	C6	H6	124.6°	124.5°
S1	C6	H6	124.6°	124.5°
C8	C7	C12	100.3°	103.7°
C7	C8	C9	103.9°	103.7°
C8	C7	H7	107.6°	110.6°
C7	C8	H82	110.8°	110.6°
C7	C8	H83	110.8°	110.6°
C7	C12	C11	109.9°	104.1°
C7	C12	C13	98.1°	100.4°
C7	C12	H12	115.3°	117.0°
C12	C7	H7	107.3°	110.6°
C8	C9	C10	100.0°	103.8°
C8	C9	C13	103.6°	100.3°
C9	C8	H82	110.8°	110.7°
C9	C8	H83	110.8°	110.5°
C8	C9	H9	116.6°	116.3°
C10	C9	C13	99.7°	100.0°
C9	C10	C11	107.9°	108.5°
C9	C10	H10	126.1°	125.8°
C10	C9	H9	117.3°	116.4°
C9	C13	C12	94.0°	93.5°
C9	C13	H132	113.2°	112.6°
C9	C13	H133	113.2°	112.4°
C13	C9	H9	116.8°	117.5°
C10	C11	C12	108.1°	108.4°
C11	C10	H10	126.1°	125.8°
C10	C11	H11	126.0°	125.8°
C11	C12	C13	98.7°	99.8°
C12	C11	H11	125.9°	125.8°
C11	C12	H12	116.3°	116.3°
C13	C12	H12	115.9°	116.7°
C12	C13	H132	113.2°	112.5°
C12	C13	H133	113.2°	112.5°
H13	C1	H14	109.5°	109.5°
H13	C1	H15	109.4°	109.4°
H14	C1	H15	109.5°	109.4°
H132	C13	H133	109.5°	112.1°
H82	C8	H83	109.5°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C2	C7	173.9°	180.0°
C1	N1	C2	O1	8.4°	174.4°
C1	N1	C2	C3	171.1°	5.6°
C1	N1	C7	C8	68.5°	52.5°
C1	N1	C7	C12	48.7°	61.7°
N1	C1	H13	H14	120.0°	120.1°
N1	C1	H13	H15	120.0°	120.0°
N1	C1	H14	H15	120.0°	120.0°
C1	N1	C7	H7	174.0°	175.4°
N1	C2	O1	C3	179.5°	180.0°
N1	C2	C3	C4	31.9°	172.7°
N1	C2	C3	S1	148.2°	6.9°
C2	N1	C7	C8	105.1°	127.5°
C2	N1	C7	C12	137.6°	118.3°
C2	N1	C1	H13	180.0°	35.7°
C2	N1	C1	H14	60.0°	155.7°
C2	N1	C1	H15	60.0°	84.3°
C2	N1	C7	H7	12.3°	4.6°
C7	N1	C2	O1	165.5°	5.6°
C7	N1	C2	C3	15.1°	174.4°
N1	C7	C8	C12	130.1°	118.5°
N1	C7	C8	H7	117.9°	122.9°
N1	C7	C12	H7	125.8°	122.9°
N1	C7	C8	C9	145.8°	118.5°
N1	C7	C12	C11	68.0°	51.9°
N1	C7	C12	C13	170.3°	154.8°
C7	N1	C1	H13	5.9°	144.3°
C7	N1	C1	H14	126.0°	24.2°
C7	N1	C1	H15	114.0°	95.7°
N1	C7	C12	H12	65.9°	77.9°
N1	C7	C8	H82	26.7°	0.1°
N1	C7	C8	H83	95.1°	123.0°
O1	C2	C3	C4	147.6°	7.3°
O1	C2	C3	S1	32.3°	173.1°
C2	C3	C4	S1	179.9°	179.7°
C2	C3	C4	C5	179.7°	180.0°
C2	C3	S1	C6	179.9°	179.9°
C2	C3	C4	H4	0.3°	0.1°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	C6	0.5°	0.1°
C4	C3	S1	C6	0.2°	0.4°
C3	C4	C5	H5	179.5°	180.0°
S1	C3	C4	C5	0.4°	0.3°
C3	S1	C6	C5	0.1°	0.4°
S1	C3	C4	H4	179.6°	179.8°
C3	S1	C6	H6	179.9°	179.9°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	S1	0.3°	0.2°
C4	C5	C6	H6	179.6°	180.0°
C5	C6	S1	H6	180.0°	179.8°
C6	C5	C4	H4	179.5°	180.0°
S1	C6	C5	H5	179.7°	179.7°
C8	C7	C12	H7	112.2°	118.6°
C7	C8	C9	H82	119.1°	118.6°
C7	C8	C9	H83	119.1°	118.5°
C7	C8	C9	C10	80.1°	66.8°
C7	C8	C9	C13	22.5°	36.3°
C8	C7	C12	C11	54.0°	66.7°
C8	C7	C12	C13	48.3°	36.3°
C8	C7	C12	H12	172.1°	163.5°
C7	C8	H82	H83	122.6°	122.9°
C7	C8	C9	H9	152.4°	164.1°
C12	C7	C8	C9	15.8°	0.1°
C7	C12	C13	C9	61.1°	57.1°
C7	C12	C11	C10	68.3°	70.1°
C7	C12	C11	C13	101.9°	103.4°
C7	C12	C11	H12	133.4°	130.2°
C7	C12	C13	H12	123.3°	127.5°
C7	C12	C11	H11	111.7°	109.9°
C7	C12	C13	H132	178.5°	59.1°
C7	C12	C13	H133	56.2°	173.1°
C12	C7	C8	H82	103.4°	118.6°
C12	C7	C8	H83	134.9°	118.5°
C8	C9	C10	C13	105.8°	103.3°
C8	C9	C10	H9	127.1°	129.1°
C8	C9	C13	H9	129.7°	127.0°
C8	C9	C10	C11	71.9°	70.3°
C8	C9	C13	C12	51.8°	56.9°
C8	C9	C10	H10	108.1°	110.0°
C8	C9	C13	H132	169.1°	59.2°
C8	C9	C13	H133	65.6°	173.0°
C9	C8	C7	H7	96.3°	118.5°
C9	C8	H82	H83	122.5°	122.8°
C10	C9	C13	H9	127.5°	126.9°
C9	C10	C11	H10	180.0°	179.7°
C9	C10	C11	C12	0.1°	0.3°
C10	C9	C13	C12	51.1°	49.2°
C9	C10	C11	H11	180.0°	179.8°
C10	C9	C13	H132	66.3°	165.3°
C10	C9	C13	H133	168.4°	66.9°
C10	C9	C8	H82	39.1°	51.8°
C10	C9	C8	H83	160.8°	174.7°
C13	C9	C10	C11	33.9°	33.0°
C9	C13	C12	C11	50.6°	49.3°
C9	C13	C12	H132	117.3°	116.2°
C9	C13	C12	H133	117.3°	116.0°
C13	C9	C10	H10	146.1°	146.7°
C9	C13	C12	H12	175.5°	175.4°
C9	C13	H132	H133	127.3°	128.0°
C13	C9	C8	H82	141.7°	154.8°
C13	C9	C8	H83	96.6°	82.3°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	33.6°	33.3°
C10	C11	C12	H12	158.3°	159.7°
C11	C10	C9	H9	161.1°	160.6°
C11	C12	C13	H12	125.0°	126.1°
C12	C11	C10	H10	179.9°	180.0°
C11	C12	C13	H132	66.8°	165.5°
C11	C12	C13	H133	167.9°	66.7°
C11	C12	C7	H7	166.2°	174.8°
C13	C12	C11	H11	146.4°	146.7°
C12	C13	H132	H133	127.3°	127.9°
C13	C12	C7	H7	63.9°	82.3°
C12	C13	C9	H9	178.5°	176.0°
H13	C1	H14	H15	119.9°	119.9°
H10	C10	C11	H11	0.1°	0.1°
H10	C10	C9	H9	18.9°	19.1°
H11	C11	C12	H12	21.7°	20.3°
H12	C12	C13	H132	58.2°	68.3°
H12	C12	C13	H133	67.1°	59.4°
H12	C12	C7	H7	59.8°	45.0°
H132	C13	C9	H9	61.2°	67.8°
H133	C13	C9	H9	64.1°	60.0°
H4	C4	C5	H5	0.5°	0.1°
H5	C5	C6	H6	0.3°	0.1°
H7	C7	C8	H82	144.6°	122.8°
H7	C7	C8	H83	22.8°	0.1°
H82	C8	C9	H9	88.5°	77.3°
H83	C8	C9	H9	33.3°	45.5°

Release date:	2025-03-26
Definition date:	2024-07-11
Last modified:	2025-03-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HB8