A1BCK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.22Å
C	N	sing	1.35Å	1.34Å
N	C1	sing	1.47Å	1.46Å
C1	C2	sing	1.54Å	1.52Å
C2	C3	sing	1.55Å	1.52Å
C3	S	sing	1.83Å	1.72Å
O1	S	doub	1.42Å	1.44Å
S	O2	doub	1.42Å	1.44Å
C4	S	sing	1.83Å	1.78Å
C1	C4	sing	1.54Å	1.53Å
C5	C	sing	1.47Å	1.47Å
C5	C6	doub	1.37Å	1.38Å	Aromatic
C6	C7	sing	1.38Å	1.41Å	Aromatic
C7	C8	doub	1.34Å	1.35Å	Aromatic
C8	S1	sing	1.71Å	1.69Å	Aromatic
S1	C5	sing	1.76Å	1.72Å	Aromatic
C4	H7	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C6	H8	sing	1.08Å	1.08Å
C7	H9	sing	1.08Å	1.08Å
C8	H10	sing	1.08Å	1.08Å
C3	H5	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
N	H	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	N	122.9°	120.0°
O	C	C5	120.3°	120.0°
C	N	C1	122.1°	120.0°
N	C	C5	116.7°	120.0°
C	N	H	118.9°	120.0°
N	C1	C2	112.9°	109.6°
N	C1	C4	113.7°	109.7°
N	C1	H1	108.9°	109.5°
C1	N	H	119.0°	120.0°
C1	C2	C3	105.4°	106.7°
C2	C1	C4	105.0°	108.7°
C1	C2	H3	110.5°	110.0°
C1	C2	H2	110.5°	110.0°
C2	C1	H1	108.0°	109.7°
C2	C3	S	104.4°	102.5°
C2	C3	H5	110.7°	110.8°
C2	C3	H4	110.7°	110.9°
C3	C2	H3	110.5°	110.0°
C3	C2	H2	110.5°	110.0°
C3	S	O1	110.4°	109.4°
C3	S	O2	110.1°	109.4°
C3	S	C4	96.7°	97.0°
S	C3	H5	110.7°	110.8°
S	C3	H4	110.7°	110.8°
O1	S	O2	117.4°	119.9°
O1	S	C4	111.2°	109.4°
O2	S	C4	109.1°	109.4°
S	C4	C1	106.2°	105.1°
S	C4	H7	110.3°	110.3°
S	C4	H6	110.3°	110.3°
C1	C4	H7	110.3°	110.3°
C1	C4	H6	110.3°	110.5°
C4	C1	H1	108.0°	109.7°
C	C5	C6	132.9°	125.5°
C	C5	S1	115.4°	125.4°
C5	C6	C7	110.9°	113.3°
C6	C5	S1	111.7°	109.1°
C5	C6	H8	124.6°	123.4°
C6	C7	C8	113.7°	115.1°
C7	C6	H8	124.6°	123.4°
C6	C7	H9	123.2°	122.4°
C7	C8	S1	112.1°	111.0°
C8	C7	H9	123.2°	122.5°
C7	C8	H10	124.0°	124.5°
C8	S1	C5	91.7°	91.6°
S1	C8	H10	123.9°	124.5°
H7	C4	H6	109.5°	110.2°
H5	C3	H4	109.4°	110.8°
H3	C2	H2	109.5°	110.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	N	C5	179.4°	179.9°
O	C	N	C1	19.1°	0.1°
O	C	C5	C6	150.2°	0.0°
O	C	C5	S1	29.6°	179.7°
O	C	N	H	160.9°	180.0°
C	N	C1	H	180.0°	179.9°
C	N	C1	C2	171.0°	155.0°
C	N	C1	C4	69.5°	85.7°
N	C	C5	C6	30.4°	180.0°
N	C	C5	S1	149.9°	0.3°
C	N	C1	H1	51.0°	34.7°
N	C1	C2	C4	124.4°	119.8°
N	C1	C2	H1	120.5°	120.3°
N	C1	C2	C3	172.6°	167.0°
N	C1	C4	S	153.2°	147.8°
N	C1	C4	H1	121.0°	120.3°
C1	N	C	C5	161.4°	180.0°
N	C1	C4	H7	87.3°	93.4°
N	C1	C4	H6	33.7°	28.8°
N	C1	C2	H3	68.1°	47.7°
N	C1	C2	H2	53.2°	73.7°
C1	C2	C3	H3	119.3°	119.3°
C1	C2	C3	H2	119.4°	119.3°
C1	C2	C3	S	45.5°	42.4°
C2	C1	C4	S	29.3°	27.9°
C2	C1	C4	H1	115.1°	119.9°
C2	C1	C4	H7	148.8°	146.8°
C2	C1	C4	H6	90.2°	91.1°
C1	C2	C3	H5	73.6°	160.7°
C1	C2	C3	H4	164.8°	75.9°
C1	C2	H3	H2	121.9°	121.4°
C2	C1	N	H	9.0°	25.0°
C2	C3	S	H5	119.2°	118.3°
C2	C3	S	H4	119.2°	118.4°
C2	C3	S	O1	140.2°	136.6°
C2	C3	S	O2	88.6°	90.2°
C2	C3	S	C4	24.6°	23.2°
C3	C2	C1	C4	48.1°	47.2°
C2	C3	H5	H4	122.4°	123.6°
C3	C2	H3	H2	121.9°	121.4°
C3	C2	C1	H1	66.9°	72.7°
C3	S	O1	O2	127.2°	127.4°
C3	S	O1	C4	106.2°	105.2°
C3	S	O2	C4	105.0°	105.1°
C3	S	C4	C1	2.7°	2.1°
C3	S	C4	H7	122.2°	121.0°
C3	S	C4	H6	116.8°	116.9°
S	C3	H5	H4	122.4°	123.4°
S	C3	C2	H3	164.9°	76.9°
S	C3	C2	H2	73.8°	161.8°
O1	S	O2	C4	127.6°	127.4°
O1	S	C4	C1	112.3°	111.4°
O1	S	C4	H7	7.2°	7.5°
O1	S	C4	H6	128.2°	129.6°
O1	S	C3	H5	21.0°	105.1°
O1	S	C3	H4	100.6°	18.2°
O2	S	C4	C1	116.7°	115.5°
O2	S	C4	H7	123.8°	125.6°
O2	S	C4	H6	2.8°	3.5°
O2	S	C3	H5	152.2°	28.0°
O2	S	C3	H4	30.6°	151.4°
S	C4	C1	H7	119.5°	118.9°
S	C4	C1	H6	119.5°	119.0°
S	C4	H7	H6	121.5°	122.1°
C4	S	C3	H5	94.6°	141.5°
C4	S	C3	H4	143.8°	95.2°
S	C4	C1	H1	85.8°	92.0°
C1	C4	H7	H6	121.5°	122.2°
C4	C1	C2	H3	167.5°	72.1°
C4	C1	C2	H2	71.2°	166.5°
C4	C1	N	H	110.5°	94.2°
C	C5	C6	S1	179.8°	179.7°
C	C5	C6	C7	179.9°	180.0°
C	C5	S1	C8	180.0°	179.9°
C	C5	C6	H8	0.0°	0.0°
C5	C	N	H	18.5°	0.1°
C5	C6	C7	H8	180.0°	180.0°
C5	C6	C7	C8	0.1°	0.0°
C6	C5	S1	C8	0.2°	0.4°
C5	C6	C7	H9	180.0°	179.9°
C6	C7	C8	H9	180.0°	179.9°
C6	C7	C8	S1	0.1°	0.3°
C7	C6	C5	S1	0.2°	0.3°
C6	C7	C8	H10	179.9°	179.9°
C7	C8	S1	H10	180.0°	179.6°
C7	C8	S1	C5	0.1°	0.4°
C8	C7	C6	H8	179.9°	180.0°
S1	C8	C7	H9	179.9°	179.6°
S1	C5	C6	H8	179.8°	179.8°
C5	S1	C8	H10	179.8°	180.0°
H7	C4	C1	H1	33.7°	26.9°
H6	C4	C1	H1	154.7°	149.1°
H8	C6	C7	H9	0.1°	0.1°
H9	C7	C8	H10	0.1°	0.0°
H5	C3	C2	H3	45.7°	41.4°
H5	C3	C2	H2	167.0°	80.0°
H4	C3	C2	H3	75.9°	164.8°
H4	C3	C2	H2	45.4°	43.5°
H3	C2	C1	H1	52.4°	168.0°
H2	C2	C1	H1	173.7°	46.6°
H1	C1	N	H	129.0°	145.4°

Release date:	2024-10-16
Definition date:	2024-10-04
Last modified:	2024-10-11
Release status:	REL
Processing site:	RCSB
Derived from:	7HIQ