Summary Geometry PCM/PTM Related PDB entries

A1H8S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	B2	sing	1.42Å	1.44Å
B2	O3	sing	1.42Å	1.51Å
O3	C4	sing	1.43Å	1.44Å
C4	C5	sing	1.53Å	1.52Å
C5	N6	sing	1.47Å	1.47Å
N6	S7	sing	1.66Å	1.60Å
S7	N8	sing	1.66Å	1.65Å
N8	C9	sing	1.47Å	1.49Å
C9	C10	sing	1.55Å	1.53Å
C10	C11	sing	1.55Å	1.52Å
C11	C12	sing	1.54Å	1.54Å
S7	O13	doub	1.42Å	1.43Å
S7	O14	doub	1.42Å	1.45Å
C4	C15	sing	1.51Å	1.51Å
C15	C16	doub	1.38Å	1.39Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C17	C18	doub	1.38Å	1.37Å	Aromatic
C18	C19	sing	1.38Å	1.38Å	Aromatic
C19	C20	doub	1.39Å	1.40Å	Aromatic
C20	B2	sing	1.57Å	1.57Å
C12	N8	sing	1.47Å	1.47Å
C20	C15	sing	1.39Å	1.39Å	Aromatic
C10	H10B	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C11	H11B	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C9	H9B	sing	1.09Å	1.10Å
C17	H17	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C12	H12A	sing	1.09Å	1.10Å
C12	H12B	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C5	H5B	sing	1.09Å	1.10Å
O1	H1	sing	0.97Å	0.95Å
N6	H6	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	B2	O3	113.3°	126.4°
O1	B2	C20	111.6°	126.5°
B2	O1	H1	109.5°	114.0°
B2	O3	C4	112.6°	108.8°
O3	B2	C20	101.8°	107.0°
O3	C4	C5	113.5°	109.5°
O3	C4	C15	104.9°	109.3°
O3	C4	H4	107.9°	109.5°
C4	C5	N6	109.1°	109.5°
C5	C4	C15	116.3°	109.5°
C5	C4	H4	106.8°	109.5°
C4	C5	H5A	109.6°	109.5°
C4	C5	H5B	109.6°	109.5°
C5	N6	S7	121.4°	120.0°
N6	C5	H5A	109.6°	109.4°
N6	C5	H5B	109.6°	109.4°
C5	N6	H6	106.4°	120.0°
N6	S7	N8	110.6°	107.2°
N6	S7	O13	109.9°	106.4°
N6	S7	O14	97.8°	106.4°
S7	N6	H6	106.4°	119.9°
S7	N8	C9	125.9°	125.7°
N8	S7	O13	112.1°	106.4°
N8	S7	O14	114.8°	106.4°
S7	N8	C12	121.3°	125.7°
N8	C9	C10	104.6°	104.8°
C9	N8	C12	112.3°	108.7°
N8	C9	H9A	110.7°	110.4°
N8	C9	H9B	110.7°	110.4°
C9	C10	C11	106.1°	101.6°
C9	C10	H10B	110.3°	111.0°
C9	C10	H10A	110.3°	111.0°
C10	C9	H9A	110.7°	110.4°
C10	C9	H9B	110.7°	110.4°
C10	C11	C12	105.9°	102.9°
C11	C10	H10B	110.3°	111.0°
C11	C10	H10A	110.3°	111.0°
C10	C11	H11B	110.4°	110.7°
C10	C11	H11A	110.4°	110.7°
C11	C12	N8	102.5°	107.3°
C12	C11	H11B	110.4°	110.7°
C12	C11	H11A	110.3°	110.7°
C11	C12	H12A	111.2°	109.9°
C11	C12	H12B	111.2°	109.9°
O13	S7	O14	110.8°	123.2°
C4	C15	C16	127.2°	132.4°
C4	C15	C20	111.6°	107.9°
C15	C4	H4	107.0°	109.4°
C15	C16	C17	120.2°	120.1°
C16	C15	C20	121.0°	119.7°
C15	C16	H16	119.9°	120.0°
C16	C17	C18	120.2°	120.4°
C16	C17	H17	119.9°	119.8°
C17	C16	H16	119.9°	120.0°
C17	C18	C19	119.8°	120.0°
C18	C17	H17	119.9°	119.9°
C17	C18	H18	120.1°	119.9°
C18	C19	C20	121.5°	119.7°
C19	C18	H18	120.1°	120.0°
C18	C19	H19	119.3°	120.1°
C19	C20	B2	133.8°	133.0°
C19	C20	C15	117.3°	120.1°
C20	C19	H19	119.2°	120.2°
B2	C20	C15	108.7°	106.9°
N8	C12	H12A	111.2°	109.8°
N8	C12	H12B	111.2°	109.9°
H10B	C10	H10A	109.5°	110.9°
H11B	C11	H11A	109.5°	110.8°
H9A	C9	H9B	109.5°	110.3°
H12A	C12	H12B	109.5°	110.0°
H5A	C5	H5B	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	B2	O3	C20	120.0°	180.0°
O1	B2	O3	C4	125.6°	180.0°
O1	B2	C20	C19	51.1°	0.0°
O1	B2	C20	C15	123.3°	179.9°
B2	O3	C4	C5	134.8°	120.0°
B2	O3	C4	C15	6.7°	0.0°
O3	B2	C20	C19	172.4°	180.0°
O3	B2	C20	C15	2.0°	0.0°
B2	O3	C4	H4	107.0°	119.9°
O3	B2	O1	H1	0.0°	0.1°
O3	C4	C5	C15	121.9°	119.9°
O3	C4	C5	H4	118.8°	120.1°
O3	C4	C5	N6	67.4°	66.5°
O3	C4	C15	H4	114.4°	119.9°
O3	C4	C15	C16	171.1°	180.0°
C4	O3	B2	C20	5.5°	0.0°
O3	C4	C15	C20	5.3°	0.1°
O3	C4	C5	H5A	52.5°	173.6°
O3	C4	C5	H5B	172.7°	53.5°
C4	C5	N6	H5A	119.9°	120.0°
C4	C5	N6	H5B	120.0°	120.0°
C4	C5	N6	S7	167.7°	165.0°
C5	C4	C15	H4	119.3°	120.1°
C5	C4	C15	C16	44.8°	60.0°
C5	C4	C15	C20	131.6°	119.9°
C4	C5	H5A	H5B	120.2°	120.0°
C4	C5	N6	H6	46.1°	15.0°
C5	N6	S7	H6	121.7°	180.0°
C5	N6	S7	N8	58.8°	65.0°
C5	N6	S7	O13	177.0°	178.6°
C5	N6	S7	O14	61.5°	48.5°
N6	C5	C4	C15	54.5°	173.7°
N6	C5	C4	H4	173.9°	53.6°
N6	C5	H5A	H5B	120.2°	120.0°
N6	S7	N8	O13	123.0°	113.6°
N6	S7	N8	O14	109.4°	113.5°
N6	S7	N8	C9	56.1°	89.9°
N6	S7	O13	O14	106.9°	122.9°
N6	S7	N8	C12	132.6°	90.0°
S7	N6	C5	H5A	72.3°	45.0°
S7	N6	C5	H5B	47.8°	75.0°
S7	N8	C9	C12	172.0°	179.9°
S7	N8	C9	C10	165.3°	155.9°
S7	N8	C12	C11	150.0°	179.0°
N8	S7	O13	O14	129.7°	122.9°
S7	N8	C9	H9A	75.5°	85.2°
S7	N8	C9	H9B	46.1°	37.0°
S7	N8	C12	H12A	91.1°	59.6°
S7	N8	C12	H12B	31.2°	61.5°
N8	S7	N6	H6	62.9°	115.0°
N8	C9	C10	H9A	119.2°	118.9°
N8	C9	C10	H9B	119.2°	118.9°
N8	C9	C10	C11	12.5°	37.0°
C9	N8	C12	C11	22.4°	1.1°
C9	N8	S7	O13	66.9°	156.5°
C9	N8	S7	O14	165.5°	23.6°
N8	C9	C10	H10B	107.0°	155.1°
N8	C9	C10	H10A	131.9°	81.1°
N8	C9	H9A	H9B	122.3°	122.3°
C9	N8	C12	H12A	96.5°	120.5°
C9	N8	C12	H12B	141.2°	118.4°
C9	C10	C11	H10B	119.5°	118.1°
C9	C10	C11	H10A	119.5°	118.1°
C9	C10	C11	C12	26.2°	35.5°
C10	C9	N8	C12	6.6°	24.2°
C9	C10	H10B	H10A	121.6°	123.9°
C9	C10	C11	H11B	145.7°	153.9°
C9	C10	C11	H11A	93.2°	82.9°
C10	C9	H9A	H9B	122.2°	122.3°
C10	C11	C12	H11B	119.4°	118.3°
C10	C11	C12	H11A	119.5°	118.3°
C10	C11	C12	N8	29.3°	22.2°
C11	C10	H10B	H10A	121.5°	123.9°
C10	C11	H11B	H11A	121.7°	123.2°
C11	C10	C9	H9A	131.7°	81.8°
C11	C10	C9	H9B	106.8°	155.9°
C10	C11	C12	H12A	89.6°	97.2°
C10	C11	C12	H12B	148.2°	141.6°
C11	C12	N8	H12A	118.9°	119.4°
C11	C12	N8	H12B	118.9°	119.5°
C12	C11	C10	H10B	93.3°	153.6°
C12	C11	C10	H10A	145.7°	82.6°
C12	C11	H11B	H11A	121.6°	123.3°
C11	C12	H12A	H12B	123.2°	121.1°
O13	S7	N8	C12	104.4°	23.6°
O13	S7	N6	H6	61.3°	1.5°
O14	S7	N8	C12	23.2°	156.5°
O14	S7	N6	H6	176.8°	131.5°
C4	C15	C16	C20	176.1°	180.0°
C4	C15	C16	C17	176.8°	180.0°
C4	C15	C20	C19	177.4°	180.0°
C4	C15	C20	B2	1.9°	0.1°
C4	C15	C16	H16	3.2°	0.0°
C15	C4	C5	H5A	174.4°	53.7°
C15	C4	C5	H5B	65.5°	66.4°
C15	C16	C17	H16	180.0°	179.9°
C15	C16	C17	C18	0.5°	0.2°
C16	C15	C20	C19	0.7°	0.0°
C16	C15	C20	B2	174.7°	180.0°
C15	C16	C17	H17	179.4°	180.0°
C16	C15	C4	H4	74.5°	60.1°
C16	C17	C18	H17	180.0°	179.8°
C16	C17	C18	C19	0.3°	0.3°
C17	C16	C15	C20	0.8°	0.1°
C16	C17	C18	H18	179.6°	179.8°
C17	C18	C19	H18	180.0°	179.9°
C17	C18	C19	C20	0.3°	0.2°
C18	C17	C16	H16	179.4°	179.9°
C17	C18	C19	H19	179.7°	180.0°
C18	C19	C20	H19	180.0°	179.8°
C18	C19	C20	B2	173.5°	180.0°
C18	C19	C20	C15	0.5°	0.1°
C19	C18	C17	H17	179.6°	179.9°
C19	C20	B2	C15	174.4°	179.9°
C20	C19	C18	H18	179.6°	179.9°
B2	C20	C19	H19	6.5°	0.2°
C20	B2	O1	H1	114.2°	180.0°
N8	C12	C11	H11B	148.7°	140.5°
N8	C12	C11	H11A	90.2°	96.2°
C12	N8	C9	H9A	112.6°	94.7°
C12	N8	C9	H9B	125.8°	143.1°
N8	C12	H12A	H12B	123.2°	121.1°
C20	C15	C16	H16	179.2°	180.0°
C15	C20	C19	H19	179.5°	179.9°
C20	C15	C4	H4	109.1°	120.0°
H10B	C10	C11	H11B	26.2°	88.1°
H10B	C10	C11	H11A	147.3°	35.2°
H10B	C10	C9	H9A	12.2°	36.2°
H10B	C10	C9	H9B	133.8°	86.0°
H10A	C10	C11	H11B	94.9°	35.7°
H10A	C10	C11	H11A	26.2°	159.0°
H10A	C10	C9	H9A	108.8°	160.1°
H10A	C10	C9	H9B	12.7°	37.8°
H11B	C11	C12	H12A	29.9°	21.1°
H11B	C11	C12	H12B	92.4°	100.0°
H11A	C11	C12	H12A	151.0°	144.5°
H11A	C11	C12	H12B	28.7°	23.3°
H17	C17	C18	H18	0.4°	0.0°
H17	C17	C16	H16	0.6°	0.1°
H18	C18	C19	H19	0.4°	0.1°
H4	C4	C5	H5A	66.2°	66.4°
H4	C4	C5	H5B	53.9°	173.6°
H5A	C5	N6	H6	166.0°	135.0°
H5B	C5	N6	H6	73.9°	105.0°

Release date:	2025-07-09
Definition date:	2024-04-18
Last modified:	2025-07-04
Release status:	REL
Processing site:	PDBE
Derived from:	9F0T