A1BF0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.50Å
C2	C3	sing	1.51Å	1.51Å
C3	O1	doub	1.21Å	1.23Å
C3	N1	sing	1.35Å	1.35Å
N1	C4	sing	1.47Å	1.46Å
C4	C5	sing	1.53Å	1.52Å
C5	C6	sing	1.53Å	1.53Å
C6	C7	sing	1.53Å	1.53Å
C7	C8	sing	1.53Å	1.53Å
C7	N2	sing	1.46Å	1.47Å
N2	S1	sing	1.66Å	1.66Å
S1	O2	doub	1.42Å	1.44Å
S1	O3	doub	1.42Å	1.43Å
S1	C9	sing	1.81Å	1.75Å
N1	C8	sing	1.47Å	1.46Å
C4	H7	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H14	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	H5	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
N2	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	110.3°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H3	109.5°	109.4°
C2	C1	H2	109.5°	109.4°
C1	C2	H5	109.3°	109.5°
C1	C2	H4	109.3°	109.5°
C2	C3	O1	119.7°	120.0°
C2	C3	N1	119.5°	120.1°
C3	C2	H5	109.3°	109.5°
C3	C2	H4	109.3°	109.4°
O1	C3	N1	120.5°	120.0°
C3	N1	C4	123.5°	120.6°
C3	N1	C8	121.8°	120.7°
N1	C4	C5	110.7°	108.8°
C4	N1	C8	114.3°	118.7°
N1	C4	H7	109.2°	109.6°
N1	C4	H6	109.2°	109.6°
C4	C5	C6	111.3°	109.3°
C5	C4	H7	109.2°	109.6°
C5	C4	H6	109.2°	109.6°
C4	C5	H8	109.0°	109.5°
C4	C5	H9	109.0°	109.5°
C5	C6	C7	111.5°	109.6°
C6	C5	H8	109.0°	109.5°
C6	C5	H9	109.0°	109.5°
C5	C6	H10	108.9°	109.5°
C5	C6	H11	109.0°	109.5°
C6	C7	C8	113.7°	109.3°
C6	C7	N2	114.6°	109.5°
C7	C6	H10	108.9°	109.4°
C7	C6	H11	109.0°	109.4°
C6	C7	H12	107.0°	109.5°
C8	C7	N2	106.5°	109.5°
C7	C8	N1	113.0°	108.8°
C8	C7	H12	107.0°	109.5°
C7	C8	H13	108.6°	109.6°
C7	C8	H14	108.6°	109.6°
C7	N2	S1	138.8°	120.0°
N2	C7	H12	107.6°	109.5°
C7	N2	H15	101.7°	120.0°
N2	S1	O2	112.0°	104.3°
N2	S1	O3	106.0°	104.3°
N2	S1	C9	106.3°	104.5°
S1	N2	H15	101.7°	120.0°
O2	S1	O3	120.0°	121.0°
O2	S1	C9	106.4°	110.5°
O3	S1	C9	105.2°	110.5°
S1	C9	H17	109.5°	109.5°
S1	C9	H18	109.5°	109.5°
S1	C9	H16	109.5°	109.5°
N1	C8	H13	108.6°	109.6°
N1	C8	H14	108.6°	109.6°
H7	C4	H6	109.4°	109.7°
H8	C5	H9	109.5°	109.6°
H10	C6	H11	109.5°	109.4°
H13	C8	H14	109.5°	109.7°
H1	C1	H3	109.5°	109.5°
H1	C1	H2	109.4°	109.5°
H3	C1	H2	109.5°	109.5°
H5	C2	H4	109.5°	109.4°
H17	C9	H18	109.5°	109.5°
H17	C9	H16	109.5°	109.5°
H18	C9	H16	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H5	120.1°	120.0°
C1	C2	C3	H4	120.1°	120.1°
C1	C2	C3	O1	70.4°	0.0°
C1	C2	C3	N1	104.2°	180.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H3	H2	120.0°	119.9°
C1	C2	H5	H4	119.6°	120.0°
C2	C3	O1	N1	174.5°	180.0°
C2	C3	N1	C4	175.6°	0.0°
C2	C3	N1	C8	11.6°	179.7°
C3	C2	C1	H1	180.0°	180.0°
C3	C2	C1	H3	60.0°	60.0°
C3	C2	C1	H2	60.0°	60.0°
C3	C2	H5	H4	119.7°	119.9°
O1	C3	N1	C4	9.9°	180.0°
O1	C3	N1	C8	162.9°	0.3°
O1	C3	C2	H5	169.5°	120.0°
O1	C3	C2	H4	49.7°	120.0°
C3	N1	C4	C8	173.3°	179.7°
C3	N1	C4	C5	121.0°	126.7°
C3	N1	C8	C7	176.2°	126.7°
C3	N1	C4	H7	118.7°	6.9°
C3	N1	C4	H6	0.9°	113.5°
C3	N1	C8	H13	63.3°	113.5°
C3	N1	C8	H14	55.7°	6.9°
N1	C3	C2	H5	16.0°	60.0°
N1	C3	C2	H4	135.8°	59.9°
N1	C4	C5	H7	120.2°	119.8°
N1	C4	C5	H6	120.2°	119.8°
N1	C4	C5	C6	61.1°	54.6°
C4	N1	C8	C7	2.8°	53.6°
N1	C4	H7	H6	119.5°	120.3°
N1	C4	C5	H8	178.6°	65.3°
N1	C4	C5	H9	59.1°	174.5°
C4	N1	C8	H13	123.3°	66.2°
C4	N1	C8	H14	117.7°	173.4°
C4	C5	C6	H8	120.3°	119.9°
C4	C5	C6	H9	120.3°	120.0°
C4	C5	C6	C7	13.6°	61.3°
C5	C4	N1	C8	52.2°	53.6°
C5	C4	H7	H6	119.4°	120.3°
C4	C5	H8	H9	119.2°	120.2°
C4	C5	C6	H10	106.7°	178.7°
C4	C5	C6	H11	133.9°	58.7°
C5	C6	C7	H10	120.3°	120.0°
C5	C6	C7	H11	120.3°	120.1°
C5	C6	C7	C8	39.9°	61.4°
C5	C6	C7	N2	162.8°	178.7°
C6	C5	C4	H7	59.1°	174.4°
C6	C5	C4	H6	178.7°	65.2°
C6	C5	H8	H9	119.1°	120.0°
C5	C6	H10	H11	119.1°	120.0°
C5	C6	C7	H12	78.0°	58.6°
C6	C7	C8	N2	127.2°	119.9°
C6	C7	C8	H12	117.9°	119.9°
C6	C7	N2	H12	118.9°	120.1°
C6	C7	N2	S1	35.4°	145.0°
C6	C7	C8	N1	50.4°	54.6°
C7	C6	C5	H8	133.9°	58.6°
C7	C6	C5	H9	106.6°	178.7°
C7	C6	H10	H11	119.1°	119.9°
C6	C7	C8	H13	170.9°	65.2°
C6	C7	C8	H14	70.1°	174.4°
C6	C7	N2	H15	158.9°	35.0°
C8	C7	N2	H12	114.5°	120.1°
C8	C7	N2	S1	91.2°	95.2°
C7	C8	N1	H13	120.5°	119.8°
C7	C8	N1	H14	120.5°	119.8°
C8	C7	C6	H10	160.2°	178.6°
C8	C7	C6	H11	80.4°	58.7°
C7	C8	H13	H14	118.4°	120.3°
C8	C7	N2	H15	32.3°	84.8°
C7	N2	S1	H15	123.5°	180.0°
C7	N2	S1	O2	49.9°	51.0°
C7	N2	S1	O3	177.5°	178.9°
C7	N2	S1	C9	65.9°	65.0°
N2	C7	C8	N1	177.5°	174.6°
N2	C7	C6	H10	76.9°	58.7°
N2	C7	C6	H11	42.5°	61.2°
N2	C7	C8	H13	61.9°	54.8°
N2	C7	C8	H14	57.0°	65.6°
N2	S1	O2	O3	125.2°	116.8°
N2	S1	O2	C9	115.7°	111.7°
N2	S1	O3	C9	112.4°	111.7°
S1	N2	C7	H12	154.3°	24.9°
N2	S1	C9	H17	180.0°	60.0°
N2	S1	C9	H18	60.0°	180.0°
N2	S1	C9	H16	60.0°	60.0°
O2	S1	O3	C9	119.6°	131.5°
O2	S1	C9	H17	60.5°	171.6°
O2	S1	C9	H18	179.5°	68.4°
O2	S1	C9	H16	59.6°	51.6°
O2	S1	N2	H15	73.6°	128.9°
O3	S1	C9	H17	67.8°	51.7°
O3	S1	C9	H18	52.2°	68.3°
O3	S1	C9	H16	172.2°	171.6°
O3	S1	N2	H15	59.0°	1.0°
S1	C9	H17	H18	120.0°	120.0°
S1	C9	H17	H16	120.0°	120.0°
S1	C9	H18	H16	120.0°	120.0°
C9	S1	N2	H15	170.6°	115.0°
C8	N1	C4	H7	68.0°	173.4°
C8	N1	C4	H6	172.4°	66.2°
N1	C8	C7	H12	67.5°	65.3°
N1	C8	H13	H14	118.4°	120.4°
H7	C4	C5	H8	61.2°	54.5°
H7	C4	C5	H9	179.3°	65.7°
H6	C4	C5	H8	58.4°	174.9°
H6	C4	C5	H9	61.1°	54.7°
H8	C5	C6	H10	13.6°	61.4°
H8	C5	C6	H11	105.8°	178.6°
H9	C5	C6	H10	133.1°	58.7°
H9	C5	C6	H11	13.7°	61.3°
H10	C6	C7	H12	42.3°	61.4°
H11	C6	C7	H12	161.7°	178.7°
H12	C7	C8	H13	53.0°	174.9°
H12	C7	C8	H14	171.9°	54.5°
H12	C7	N2	H15	82.2°	155.1°
H1	C1	H3	H2	120.0°	120.0°
H1	C1	C2	H5	59.9°	60.0°
H1	C1	C2	H4	59.9°	60.0°
H3	C1	C2	H5	60.1°	60.1°
H3	C1	C2	H4	179.9°	180.0°
H2	C1	C2	H5	179.9°	180.0°
H2	C1	C2	H4	60.1°	60.0°
H17	C9	H18	H16	120.0°	120.0°

Release date:	2024-11-27
Definition date:	2024-11-04
Last modified:	2024-11-22
Release status:	REL
Processing site:	RCSB
Derived from:	7HO3