A1BFS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.47Å	1.47Å
C2	C3	trip	1.17Å	1.24Å
C3	C4	sing	1.47Å	1.47Å
C4	N1	sing	1.47Å	1.46Å
N1	C5	sing	1.47Å	1.47Å
N1	C6	sing	1.47Å	1.48Å
C6	C7	sing	1.53Å	1.52Å
C7	C8	sing	1.53Å	1.52Å
C8	S1	sing	1.82Å	1.77Å
S1	O1	doub	1.42Å	1.44Å
S1	O2	doub	1.42Å	1.44Å
S1	C9	sing	1.82Å	1.76Å
C9	C10	sing	1.53Å	1.52Å
C6	C10	sing	1.53Å	1.53Å
C4	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C5	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C8	H13	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C10	H17	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	175.0°	180.0°
C2	C1	H2	109.5°	109.4°
C2	C1	H1	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C3	C4	179.6°	179.9°
C3	C4	N1	112.7°	109.5°
C3	C4	H4	108.7°	109.4°
C3	C4	H5	108.7°	109.5°
C4	N1	C5	112.3°	111.0°
C4	N1	C6	115.3°	111.0°
N1	C4	H4	108.6°	109.5°
N1	C4	H5	108.6°	109.5°
C5	N1	C6	113.2°	111.0°
N1	C5	H8	109.5°	109.5°
N1	C5	H6	109.5°	109.4°
N1	C5	H7	109.5°	109.5°
N1	C6	C7	110.8°	109.2°
N1	C6	C10	113.7°	109.3°
N1	C6	H9	107.2°	109.2°
C6	C7	C8	112.3°	110.0°
C7	C6	C10	111.4°	110.7°
C7	C6	H9	106.7°	109.2°
C6	C7	H11	108.8°	109.4°
C6	C7	H10	108.7°	109.4°
C7	C8	S1	109.6°	109.0°
C8	C7	H11	108.8°	109.4°
C8	C7	H10	108.8°	109.4°
C7	C8	H13	109.4°	109.6°
C7	C8	H12	109.4°	109.5°
C8	S1	O1	109.9°	108.6°
C8	S1	O2	109.2°	108.7°
C8	S1	C9	100.6°	101.3°
S1	C8	H13	109.4°	109.6°
S1	C8	H12	109.4°	109.6°
O1	S1	O2	118.5°	119.3°
O1	S1	C9	108.3°	108.7°
O2	S1	C9	108.8°	108.8°
S1	C9	C10	110.7°	109.0°
S1	C9	H15	109.2°	109.5°
S1	C9	H14	109.2°	109.6°
C9	C10	C6	112.8°	110.0°
C9	C10	H17	108.6°	109.4°
C9	C10	H16	108.6°	109.3°
C10	C9	H15	109.2°	109.6°
C10	C9	H14	109.1°	109.6°
C10	C6	H9	106.7°	109.2°
C6	C10	H17	108.7°	109.4°
C6	C10	H16	108.7°	109.4°
H4	C4	H5	109.5°	109.5°
H8	C5	H6	109.5°	109.4°
H8	C5	H7	109.4°	109.5°
H6	C5	H7	109.5°	109.5°
H11	C7	H10	109.5°	109.3°
H13	C8	H12	109.5°	109.6°
H17	C10	H16	109.4°	109.3°
H2	C1	H1	109.4°	109.5°
H2	C1	H3	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H15	C9	H14	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	117.7°	144.3°
C2	C1	H2	H1	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C3	C4	N1	22.8°	126.7°
C2	C3	C4	H4	143.2°	113.4°
C2	C3	C4	H5	97.7°	6.7°
C3	C2	C1	H2	180.0°	162.3°
C3	C2	C1	H1	60.0°	77.7°
C3	C2	C1	H3	60.0°	42.4°
C3	C4	N1	H4	120.5°	119.9°
C3	C4	N1	H5	120.5°	120.0°
C3	C4	N1	C5	62.8°	75.7°
C3	C4	N1	C6	68.8°	160.3°
C3	C4	H4	H5	118.5°	120.0°
C4	N1	C5	C6	132.6°	124.0°
C4	N1	C6	C7	168.5°	72.0°
C4	N1	C6	C10	42.2°	166.9°
N1	C4	H4	H5	118.5°	120.0°
C4	N1	C5	H8	180.0°	178.3°
C4	N1	C5	H6	60.0°	61.7°
C4	N1	C5	H7	60.0°	58.3°
C4	N1	C6	H9	75.4°	47.4°
C5	N1	C6	C7	60.4°	52.0°
C5	N1	C6	C10	173.4°	69.2°
C5	N1	C4	H4	176.7°	164.3°
C5	N1	C4	H5	57.7°	44.3°
N1	C5	H8	H6	120.0°	119.9°
N1	C5	H8	H7	120.0°	120.0°
N1	C5	H6	H7	120.0°	120.0°
C5	N1	C6	H9	55.7°	171.4°
N1	C6	C7	C10	127.6°	120.3°
N1	C6	C7	H9	116.4°	119.4°
N1	C6	C7	C8	170.5°	169.7°
N1	C6	C10	C9	173.7°	169.7°
N1	C6	C10	H9	117.9°	119.4°
C6	N1	C4	H4	51.7°	40.4°
C6	N1	C4	H5	170.7°	79.7°
C6	N1	C5	H8	47.3°	54.4°
C6	N1	C5	H6	167.4°	174.3°
C6	N1	C5	H7	72.6°	65.7°
N1	C6	C7	H11	69.1°	70.2°
N1	C6	C7	H10	50.1°	49.5°
N1	C6	C10	H17	65.8°	49.5°
N1	C6	C10	H16	53.2°	70.2°
C6	C7	C8	H11	120.4°	120.1°
C6	C7	C8	H10	120.4°	120.2°
C6	C7	C8	S1	63.2°	63.6°
C7	C6	C10	C9	60.3°	70.0°
C7	C6	C10	H9	116.1°	120.3°
C6	C7	H11	H10	118.7°	119.7°
C6	C7	C8	H13	176.7°	176.5°
C6	C7	C8	H12	56.8°	56.3°
C7	C6	C10	H17	60.2°	169.8°
C7	C6	C10	H16	179.2°	50.1°
C7	C8	S1	H13	120.0°	119.9°
C7	C8	S1	H12	120.0°	119.8°
C7	C8	S1	O1	171.1°	168.6°
C7	C8	S1	O2	57.3°	60.2°
C7	C8	S1	C9	57.1°	54.3°
C8	C7	C6	C10	61.9°	69.9°
C8	C7	C6	H9	54.1°	50.3°
C8	C7	H11	H10	118.7°	119.8°
C7	C8	H13	H12	119.9°	120.2°
C8	S1	O1	O2	126.5°	125.2°
C8	S1	O1	C9	109.0°	109.4°
C8	S1	O2	C9	108.9°	109.5°
C8	S1	C9	C10	56.1°	54.3°
S1	C8	C7	H11	57.2°	56.5°
S1	C8	C7	H10	176.4°	176.2°
S1	C8	H13	H12	119.9°	120.3°
C8	S1	C9	H15	176.3°	65.6°
C8	S1	C9	H14	64.1°	174.3°
O1	S1	O2	C9	124.2°	125.3°
O1	S1	C9	C10	171.3°	168.6°
O1	S1	C8	H13	68.9°	71.5°
O1	S1	C8	H12	51.1°	48.8°
O1	S1	C9	H15	68.5°	48.7°
O1	S1	C9	H14	51.2°	71.4°
O2	S1	C9	C10	58.6°	60.0°
O2	S1	C8	H13	62.8°	59.7°
O2	S1	C8	H12	177.3°	180.0°
O2	S1	C9	H15	61.6°	179.9°
O2	S1	C9	H14	178.8°	59.9°
S1	C9	C10	H15	120.2°	119.9°
S1	C9	C10	H14	120.2°	120.0°
S1	C9	C10	C6	60.7°	63.7°
C9	S1	C8	H13	177.1°	174.2°
C9	S1	C8	H12	62.9°	65.6°
S1	C9	C10	H17	59.8°	176.1°
S1	C9	C10	H16	178.8°	56.5°
S1	C9	H15	H14	119.5°	120.2°
C9	C10	C6	H17	120.5°	120.2°
C9	C10	C6	H16	120.5°	120.1°
C9	C10	C6	H9	55.7°	50.3°
C9	C10	H17	H16	118.4°	119.7°
C10	C9	H15	H14	119.4°	120.2°
C10	C6	C7	H11	58.5°	50.2°
C10	C6	C7	H10	177.7°	169.9°
C6	C10	H17	H16	118.5°	119.8°
C6	C10	C9	H15	179.1°	56.2°
C6	C10	C9	H14	59.5°	176.4°
H8	C5	H6	H7	120.0°	120.1°
H9	C6	C7	H11	174.6°	170.5°
H9	C6	C7	H10	66.3°	69.9°
H9	C6	C10	H17	176.2°	69.9°
H9	C6	C10	H16	64.8°	170.4°
H11	C7	C8	H13	62.8°	63.4°
H11	C7	C8	H12	177.2°	176.4°
H10	C7	C8	H13	56.3°	56.3°
H10	C7	C8	H12	63.6°	63.9°
H17	C10	C9	H15	60.4°	64.0°
H17	C10	C9	H14	180.0°	56.2°
H16	C10	C9	H15	58.6°	176.3°
H16	C10	C9	H14	61.0°	63.5°
H2	C1	H1	H3	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:	7HN8