A1H7J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	S2	doub	1.42Å	1.43Å
S2	N3	sing	1.66Å	1.62Å
N3	C4	sing	1.46Å	1.47Å
C4	C5	sing	1.53Å	1.52Å
C5	C6	sing	1.51Å	1.51Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.39Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.40Å	Aromatic
C11	B12	sing	1.56Å	1.57Å
B12	O13	sing	1.37Å	1.49Å
B12	O14	sing	1.37Å	1.46Å
B12	O15	sing	1.38Å	1.46Å
S2	N16	sing	1.66Å	1.61Å
N16	C17	sing	1.47Å	1.48Å
C17	C18	sing	1.55Å	1.53Å
C18	C19	sing	1.55Å	1.53Å
C19	C20	sing	1.54Å	1.50Å
S2	O21	doub	1.42Å	1.43Å
O15	C5	sing	1.44Å	1.42Å
C11	C6	sing	1.39Å	1.39Å	Aromatic
C20	N16	sing	1.47Å	1.47Å
C10	H10	sing	1.08Å	1.08Å
C17	H17A	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å
C18	H18B	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C19	H19A	sing	1.09Å	1.10Å
C19	H19B	sing	1.09Å	1.10Å
C20	H20B	sing	1.09Å	1.10Å
C20	H20A	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C4	H4B	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
N3	H3	sing	0.97Å	1.00Å
O13	H13	sing	0.97Å	0.95Å
O14	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	S2	N3	107.2°	106.4°
O1	S2	N16	112.4°	106.4°
O1	S2	O21	120.9°	123.2°
S2	N3	C4	116.9°	120.0°
N3	S2	N16	99.2°	107.2°
N3	S2	O21	108.7°	106.4°
S2	N3	H3	107.6°	120.0°
N3	C4	C5	111.8°	109.5°
N3	C4	H4A	108.9°	109.5°
N3	C4	H4B	108.9°	109.5°
C4	N3	H3	107.6°	120.0°
C4	C5	C6	114.0°	110.1°
C4	C5	O15	111.9°	110.0°
C5	C4	H4A	108.9°	109.5°
C5	C4	H4B	108.9°	109.5°
C4	C5	H5	108.0°	110.1°
C5	C6	C7	126.4°	133.6°
C6	C5	O15	105.3°	106.5°
C5	C6	C11	111.9°	106.4°
C6	C5	H5	108.1°	110.0°
C6	C7	C8	119.2°	119.9°
C7	C6	C11	121.7°	120.0°
C6	C7	H7	120.4°	120.0°
C7	C8	C9	120.2°	120.1°
C8	C7	H7	120.4°	120.1°
C7	C8	H8	119.9°	120.0°
C8	C9	C10	120.2°	120.0°
C9	C8	H8	119.9°	119.9°
C8	C9	H9	119.9°	120.0°
C9	C10	C11	120.8°	119.8°
C9	C10	H10	119.6°	120.1°
C10	C9	H9	119.9°	120.0°
C10	C11	B12	136.2°	133.6°
C10	C11	C6	117.9°	120.2°
C11	C10	H10	119.6°	120.1°
C11	B12	O13	117.9°	110.2°
C11	B12	O14	116.4°	110.1°
C11	B12	O15	104.7°	106.0°
B12	C11	C6	105.9°	106.2°
O13	B12	O14	103.5°	110.2°
O13	B12	O15	107.4°	110.1°
B12	O13	H13	109.5°	114.1°
O14	B12	O15	106.3°	110.1°
B12	O14	H14	109.5°	114.0°
B12	O15	C5	112.3°	106.0°
S2	N16	C17	124.6°	125.6°
N16	S2	O21	106.2°	106.4°
S2	N16	C20	123.2°	125.7°
N16	C17	C18	103.2°	104.8°
C17	N16	C20	111.7°	108.7°
N16	C17	H17A	111.0°	110.3°
N16	C17	H17B	111.0°	110.4°
C17	C18	C19	106.5°	101.6°
C18	C17	H17A	111.0°	110.3°
C18	C17	H17B	111.0°	110.4°
C17	C18	H18B	110.2°	111.0°
C17	C18	H18A	110.2°	111.0°
C18	C19	C20	104.1°	103.0°
C19	C18	H18B	110.2°	111.0°
C19	C18	H18A	110.2°	111.0°
C18	C19	H19A	110.8°	110.7°
C18	C19	H19B	110.8°	110.7°
C19	C20	N16	102.0°	107.3°
C20	C19	H19A	110.8°	110.7°
C20	C19	H19B	110.8°	110.7°
C19	C20	H20B	111.3°	109.9°
C19	C20	H20A	111.3°	109.9°
O15	C5	H5	109.3°	110.0°
N16	C20	H20B	111.3°	109.9°
N16	C20	H20A	111.3°	109.8°
H17A	C17	H17B	109.5°	110.4°
H18B	C18	H18A	109.5°	111.0°
H19A	C19	H19B	109.5°	110.7°
H20B	C20	H20A	109.5°	110.1°
H4A	C4	H4B	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	S2	N3	N16	117.1°	113.6°
O1	S2	N3	O21	132.2°	132.9°
O1	S2	N3	C4	17.4°	48.5°
O1	S2	N16	O21	134.2°	132.9°
O1	S2	N16	C17	38.3°	23.6°
O1	S2	N16	C20	150.0°	156.4°
O1	S2	N3	H3	103.6°	131.4°
S2	N3	C4	H3	121.1°	180.0°
S2	N3	C4	C5	133.9°	165.0°
N3	S2	N16	O21	112.7°	113.5°
N3	S2	N16	C17	74.8°	90.0°
N3	S2	N16	C20	97.0°	90.0°
S2	N3	C4	H4A	105.8°	45.0°
S2	N3	C4	H4B	13.5°	75.0°
N3	C4	C5	H4A	120.4°	120.0°
N3	C4	C5	H4B	120.4°	120.0°
N3	C4	C5	C6	75.4°	180.0°
C4	N3	S2	N16	134.5°	65.0°
C4	N3	S2	O21	114.8°	178.5°
N3	C4	C5	O15	44.0°	62.9°
N3	C4	H4A	H4B	119.0°	120.0°
N3	C4	C5	H5	164.4°	58.5°
C4	C5	C6	O15	123.1°	119.3°
C4	C5	C6	H5	120.1°	121.5°
C4	C5	C6	C7	56.3°	43.2°
C4	C5	O15	B12	124.0°	148.8°
C4	C5	O15	H5	119.6°	121.5°
C4	C5	C6	C11	122.3°	136.9°
C5	C4	H4A	H4B	118.9°	120.0°
C5	C4	N3	H3	12.8°	15.0°
C5	C6	C7	C11	178.5°	179.9°
C5	C6	C7	C8	178.3°	179.9°
C5	C6	C11	C10	178.6°	179.9°
C5	C6	C11	B12	0.8°	0.2°
C6	C5	O15	B12	0.4°	29.5°
C6	C5	O15	H5	116.0°	119.2°
C6	C5	C4	H4A	164.3°	60.0°
C6	C5	C4	H4B	45.0°	60.0°
C5	C6	C7	H7	1.6°	0.2°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C11	C10	0.2°	0.1°
C7	C6	C11	B12	179.5°	179.8°
C7	C6	C5	O15	179.4°	162.5°
C7	C6	C5	H5	63.8°	78.3°
C6	C7	C8	H8	179.9°	180.0°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.0°
C8	C7	C6	C11	0.2°	0.0°
C7	C8	C9	H9	179.9°	180.0°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H10	179.9°	180.0°
C9	C8	C7	H7	179.9°	179.9°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	B12	179.2°	179.8°
C9	C10	C11	C6	0.1°	0.0°
C10	C9	C8	H8	179.9°	180.0°
C10	C11	B12	C6	179.2°	179.9°
C10	C11	B12	O13	59.4°	42.8°
C10	C11	B12	O14	64.4°	79.1°
C10	C11	B12	O15	178.6°	161.9°
C11	C10	C9	H9	179.9°	180.0°
C11	B12	O13	O14	130.1°	121.8°
C11	B12	O13	O15	117.8°	116.6°
C11	B12	O14	O15	116.0°	116.5°
C11	B12	O15	C5	0.1°	28.9°
B12	C11	C10	H10	0.8°	0.2°
C11	B12	O13	H13	180.0°	179.0°
C11	B12	O14	H14	180.0°	179.0°
O13	B12	O14	O15	113.0°	121.7°
O13	B12	O15	C5	126.1°	148.1°
O13	B12	C11	C6	119.7°	137.1°
O13	B12	O14	H14	49.0°	59.3°
O14	B12	O15	C5	123.6°	90.2°
O14	B12	C11	C6	116.4°	101.1°
O14	B12	O13	H13	49.9°	59.2°
O15	B12	C11	C6	0.5°	18.0°
B12	O15	C5	H5	116.4°	89.7°
O15	B12	O13	H13	62.3°	62.5°
O15	B12	O14	H14	63.9°	62.4°
S2	N16	C17	C20	172.6°	180.0°
S2	N16	C17	C18	160.3°	155.9°
S2	N16	C20	C19	142.4°	179.0°
S2	N16	C17	H17A	41.3°	85.3°
S2	N16	C17	H17B	80.7°	37.0°
S2	N16	C20	H20B	23.6°	59.6°
S2	N16	C20	H20A	98.8°	61.6°
N16	S2	N3	H3	13.5°	115.0°
N16	C17	C18	H17A	119.0°	118.8°
N16	C17	C18	H17B	119.0°	119.0°
N16	C17	C18	C19	10.7°	37.0°
C17	N16	C20	C19	30.3°	1.0°
C17	N16	S2	O21	172.5°	156.5°
N16	C17	H17A	H17B	122.9°	122.3°
N16	C17	C18	H18B	130.2°	81.1°
N16	C17	C18	H18A	108.8°	155.1°
C17	N16	C20	H20B	149.1°	120.4°
C17	N16	C20	H20A	88.5°	118.4°
C17	C18	C19	H18B	119.5°	118.0°
C17	C18	C19	H18A	119.5°	118.1°
C17	C18	C19	C20	29.0°	35.5°
C18	C17	N16	C20	12.2°	24.1°
C18	C17	H17A	H17B	122.9°	122.3°
C17	C18	H18B	H18A	121.4°	123.9°
C17	C18	C19	H19A	90.2°	153.9°
C17	C18	C19	H19B	148.1°	82.9°
C18	C19	C20	H19A	119.2°	118.4°
C18	C19	C20	H19B	119.1°	118.4°
C18	C19	C20	N16	35.0°	22.2°
C19	C18	C17	H17A	108.3°	81.8°
C19	C18	C17	H17B	129.6°	155.9°
C19	C18	H18B	H18A	121.4°	124.0°
C18	C19	H19A	H19B	122.5°	123.2°
C18	C19	C20	H20B	153.8°	97.2°
C18	C19	C20	H20A	83.7°	141.6°
C19	C20	N16	H20B	118.8°	119.4°
C19	C20	N16	H20A	118.8°	119.4°
C20	C19	C18	H18B	148.6°	82.5°
C20	C19	C18	H18A	90.5°	153.6°
C20	C19	H19A	H19B	122.5°	123.2°
C19	C20	H20B	H20A	123.5°	121.2°
O21	S2	N16	C20	15.7°	23.5°
O21	S2	N3	H3	124.2°	1.5°
O15	C5	C6	C11	0.7°	17.6°
O15	C5	C4	H4A	76.3°	57.1°
O15	C5	C4	H4B	164.4°	177.1°
C6	C11	C10	H10	179.9°	180.0°
C11	C6	C5	H5	117.6°	101.6°
C11	C6	C7	H7	179.9°	179.9°
C20	N16	C17	H17A	131.2°	94.7°
C20	N16	C17	H17B	106.7°	143.0°
N16	C20	C19	H19A	84.1°	140.6°
N16	C20	C19	H19B	154.2°	96.2°
N16	C20	H20B	H20A	123.5°	121.1°
H10	C10	C9	H9	0.1°	0.0°
H17A	C17	C18	H18B	11.2°	160.1°
H17A	C17	C18	H18A	132.2°	36.3°
H17B	C17	C18	H18B	110.8°	37.9°
H17B	C17	C18	H18A	10.1°	86.0°
H18B	C18	C19	H19A	29.4°	35.9°
H18B	C18	C19	H19B	92.3°	159.1°
H18A	C18	C19	H19A	150.3°	88.0°
H18A	C18	C19	H19B	28.6°	35.2°
H19A	C19	C20	H20B	34.7°	21.2°
H19A	C19	C20	H20A	157.1°	100.1°
H19B	C19	C20	H20B	87.0°	144.4°
H19B	C19	C20	H20A	35.4°	23.2°
H4A	C4	C5	H5	44.1°	178.6°
H4A	C4	N3	H3	133.2°	135.0°
H4B	C4	C5	H5	75.2°	61.5°
H4B	C4	N3	H3	107.5°	105.0°
H7	C7	C8	H8	0.1°	0.1°
H8	C8	C9	H9	0.1°	0.0°

Release date:	2024-05-01
Definition date:	2024-04-02
Last modified:	2024-04-26
Release status:	REL
Processing site:	PDBE
Derived from:	8PJM