A1BFU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.42Å
O1	C2	sing	1.43Å	1.40Å
C2	C3	sing	1.54Å	1.54Å
C3	N1	sing	1.47Å	1.49Å
N1	C4	sing	1.47Å	1.48Å
N1	S1	sing	1.66Å	1.62Å
S1	O2	doub	1.42Å	1.42Å
S1	O3	doub	1.42Å	1.43Å
S1	N2	sing	1.66Å	1.62Å
N2	C5	sing	1.47Å	1.47Å
C5	C6	sing	1.55Å	1.48Å
C6	C7	sing	1.55Å	1.51Å
C7	C8	sing	1.54Å	1.50Å
C2	C4	sing	1.53Å	1.53Å
N2	C8	sing	1.47Å	1.47Å
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	H12	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C7	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	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)
C1	O1	C2	119.9°	114.0°
O1	C1	H1	109.5°	109.4°
O1	C1	H3	109.4°	109.5°
O1	C1	H2	109.5°	109.5°
O1	C2	C3	118.7°	114.2°
O1	C2	C4	111.5°	114.1°
O1	C2	H4	113.3°	113.4°
C2	C3	N1	87.9°	87.9°
C3	C2	C4	88.6°	83.2°
C3	C2	H4	111.1°	114.2°
C2	C3	H5	114.6°	113.5°
C2	C3	H6	114.6°	113.5°
C3	N1	C4	92.4°	87.8°
C3	N1	S1	123.7°	136.1°
N1	C3	H5	114.6°	113.7°
N1	C3	H6	114.6°	113.3°
C4	N1	S1	123.3°	136.1°
N1	C4	C2	88.3°	88.0°
N1	C4	H7	114.5°	113.4°
N1	C4	H8	114.5°	113.4°
N1	S1	O2	106.5°	106.4°
N1	S1	O3	106.0°	106.4°
N1	S1	N2	112.6°	107.2°
O2	S1	O3	120.2°	123.1°
O2	S1	N2	106.5°	106.3°
O3	S1	N2	105.2°	106.4°
S1	N2	C5	120.7°	125.7°
S1	N2	C8	120.2°	125.6°
N2	C5	C6	102.2°	104.8°
C5	N2	C8	110.5°	108.7°
N2	C5	H9	111.3°	110.4°
N2	C5	H10	111.3°	110.4°
C5	C6	C7	105.7°	101.5°
C6	C5	H9	111.3°	110.4°
C6	C5	H10	111.3°	110.3°
C5	C6	H12	110.4°	111.0°
C5	C6	H11	110.4°	111.0°
C6	C7	C8	106.2°	102.9°
C7	C6	H12	110.4°	111.0°
C7	C6	H11	110.4°	111.0°
C6	C7	H13	110.3°	110.7°
C6	C7	H14	110.3°	110.8°
C7	C8	N2	104.4°	107.3°
C8	C7	H13	110.3°	110.7°
C8	C7	H14	110.3°	110.8°
C7	C8	H15	110.7°	109.9°
C7	C8	H16	110.7°	109.9°
C2	C4	H7	114.5°	113.5°
C2	C4	H8	114.5°	113.5°
C4	C2	H4	111.2°	114.4°
N2	C8	H15	110.7°	109.9°
N2	C8	H16	110.7°	110.0°
H7	C4	H8	109.5°	112.8°
H9	C5	H10	109.5°	110.3°
H12	C6	H11	109.4°	111.0°
H13	C7	H14	109.5°	110.8°
H15	C8	H16	109.5°	109.8°
H1	C1	H3	109.5°	109.5°
H1	C1	H2	109.5°	109.5°
H3	C1	H2	109.5°	109.5°
H5	C3	H6	109.5°	112.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	59.5°	150.0°
C1	O1	C2	C4	160.2°	116.5°
O1	C1	H1	H3	120.0°	120.0°
O1	C1	H1	H2	120.0°	120.0°
O1	C1	H3	H2	120.0°	120.0°
C1	O1	C2	H4	73.5°	16.9°
O1	C2	C3	C4	113.8°	113.4°
O1	C2	C3	H4	134.0°	132.8°
O1	C2	C3	N1	126.5°	139.7°
O1	C2	C4	N1	133.1°	139.8°
O1	C2	C4	H4	127.4°	133.0°
O1	C2	C4	H7	110.7°	105.5°
O1	C2	C4	H8	16.9°	25.0°
C2	O1	C1	H1	180.0°	60.0°
C2	O1	C1	H3	60.0°	60.0°
C2	O1	C1	H2	60.0°	180.0°
O1	C2	C3	H5	117.4°	24.7°
O1	C2	C3	H6	10.3°	105.7°
C2	C3	N1	H5	116.1°	114.8°
C2	C3	N1	H6	116.2°	114.7°
C3	C2	C4	N1	12.7°	26.2°
C2	C3	N1	S1	146.5°	153.0°
C3	C2	C4	H4	112.2°	113.5°
C3	C2	C4	H7	128.9°	141.0°
C3	C2	C4	H8	103.5°	88.5°
C2	C3	H5	H6	130.3°	130.8°
C3	N1	C4	S1	133.7°	179.7°
C3	N1	S1	O2	154.8°	23.1°
C3	N1	S1	O3	25.7°	156.0°
C3	N1	S1	N2	88.8°	90.4°
C3	N1	C4	H7	129.4°	142.1°
C3	N1	C4	H8	103.1°	87.5°
N1	C3	C2	H4	99.6°	87.5°
N1	C3	H5	H6	130.3°	130.7°
C4	N1	S1	O2	35.1°	156.5°
C4	N1	S1	O3	94.0°	23.6°
C4	N1	S1	N2	151.5°	90.0°
N1	C4	C2	H7	116.2°	114.8°
N1	C4	C2	H8	116.2°	114.8°
N1	C4	H7	H8	130.1°	130.7°
N1	C4	C2	H4	99.5°	87.3°
C4	N1	C3	H5	129.2°	87.5°
C4	N1	C3	H6	103.1°	142.0°
N1	S1	O2	O3	120.4°	123.0°
N1	S1	O2	N2	120.4°	114.1°
N1	S1	O3	N2	119.5°	114.1°
N1	S1	N2	C5	47.3°	90.0°
S1	N1	C4	C2	146.8°	152.9°
N1	S1	N2	C8	97.4°	90.0°
S1	N1	C4	H7	96.9°	38.1°
S1	N1	C4	H8	30.6°	92.2°
S1	N1	C3	H5	97.4°	92.2°
S1	N1	C3	H6	30.3°	38.3°
O2	S1	O3	N2	119.9°	122.9°
O2	S1	N2	C5	69.1°	23.6°
O2	S1	N2	C8	146.2°	156.4°
O3	S1	N2	C5	162.4°	156.4°
O3	S1	N2	C8	17.6°	23.6°
S1	N2	C5	C8	147.8°	180.0°
S1	N2	C5	C6	176.0°	155.9°
S1	N2	C8	C7	159.6°	179.0°
S1	N2	C5	H9	65.2°	85.3°
S1	N2	C5	H10	57.2°	37.0°
S1	N2	C8	H15	81.2°	59.5°
S1	N2	C8	H16	40.4°	61.6°
N2	C5	C6	H9	118.8°	118.9°
N2	C5	C6	H10	118.8°	118.9°
N2	C5	C6	C7	33.1°	37.0°
C5	N2	C8	C7	11.6°	1.0°
N2	C5	H9	H10	123.4°	122.3°
N2	C5	C6	H12	86.3°	81.0°
N2	C5	C6	H11	152.6°	155.1°
C5	N2	C8	H15	130.9°	120.5°
C5	N2	C8	H16	107.5°	118.5°
C5	C6	C7	H12	119.4°	118.1°
C5	C6	C7	H11	119.4°	118.0°
C5	C6	C7	C8	27.2°	35.6°
C6	C5	N2	C8	28.2°	24.1°
C6	C5	H9	H10	123.4°	122.2°
C5	C6	H12	H11	121.8°	124.0°
C5	C6	C7	H13	146.7°	153.9°
C5	C6	C7	H14	92.3°	82.9°
C6	C7	C8	H13	119.5°	118.3°
C6	C7	C8	H14	119.5°	118.4°
C6	C7	C8	N2	9.6°	22.3°
C7	C6	C5	H9	151.9°	81.8°
C7	C6	C5	H10	85.7°	156.0°
C7	C6	H12	H11	121.7°	123.9°
C6	C7	H13	H14	121.5°	123.2°
C6	C7	C8	H15	109.6°	97.2°
C6	C7	C8	H16	128.8°	141.8°
C7	C8	N2	H15	119.2°	119.5°
C7	C8	N2	H16	119.2°	119.5°
C8	C7	C6	H12	92.2°	82.5°
C8	C7	C6	H11	146.6°	153.6°
C8	C7	H13	H14	121.5°	123.3°
C7	C8	H15	H16	122.4°	121.0°
C2	C4	H7	H8	130.1°	130.9°
C4	C2	C3	H5	128.8°	88.7°
C4	C2	C3	H6	103.5°	140.8°
C8	N2	C5	H9	147.0°	94.7°
C8	N2	C5	H10	90.6°	143.0°
N2	C8	C7	H13	129.1°	140.5°
N2	C8	C7	H14	109.9°	96.2°
N2	C8	H15	H16	122.3°	121.1°
H7	C4	C2	H4	16.8°	27.5°
H8	C4	C2	H4	144.3°	158.0°
H9	C5	C6	H12	32.6°	160.1°
H9	C5	C6	H11	88.6°	36.2°
H10	C5	C6	H12	154.9°	37.9°
H10	C5	C6	H11	33.7°	86.0°
H12	C6	C7	H13	27.3°	35.8°
H12	C6	C7	H14	148.3°	159.0°
H11	C6	C7	H13	93.9°	88.1°
H11	C6	C7	H14	27.1°	35.2°
H13	C7	C8	H15	9.9°	21.1°
H13	C7	C8	H16	111.7°	99.9°
H14	C7	C8	H15	130.9°	144.3°
H14	C7	C8	H16	9.3°	23.4°
H1	C1	H3	H2	120.0°	120.0°
H4	C2	C3	H5	16.6°	157.5°
H4	C2	C3	H6	144.3°	27.1°

Release date:	2024-11-27
Definition date:	2024-11-04
Last modified:	2024-11-22
Release status:	REL
Processing site:	RCSB
Derived from:	7HNE