A1BSL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	sing	1.43Å	1.44Å
O	C1	sing	1.36Å	1.37Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
CL	C5	sing	1.74Å	1.73Å
C5	C6	doub	1.39Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.40Å	Aromatic
C6	N	sing	1.40Å	1.43Å
N	C7	sing	1.35Å	1.37Å
O1	C7	doub	1.22Å	1.23Å
C7	N1	sing	1.35Å	1.36Å
N1	C8	sing	1.47Å	1.48Å
C8	C9	sing	1.55Å	1.53Å
C9	C10	sing	1.55Å	1.55Å
C10	C11	sing	1.51Å	1.52Å
N2	C11	sing	1.35Å	1.33Å
C11	O2	doub	1.21Å	1.23Å
C12	C10	sing	1.54Å	1.53Å
N1	C12	sing	1.47Å	1.47Å
C4	H6	sing	1.08Å	1.08Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C10	H	sing	1.09Å	1.10Å
N2	H13	sing	0.97Å	1.00Å
N2	H12	sing	0.97Å	1.00Å
C9	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
N	H7	sing	0.97Å	1.00Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	118.5°	117.0°
O	C	H2	109.5°	109.5°
O	C	H1	109.5°	109.4°
O	C	H3	109.4°	109.4°
O	C1	C2	125.1°	120.1°
O	C1	C6	115.1°	120.0°
C1	C2	C3	120.3°	120.0°
C2	C1	C6	119.8°	119.9°
C1	C2	H4	119.8°	120.0°
C2	C3	C4	120.4°	120.2°
C2	C3	H5	119.8°	119.9°
C3	C2	H4	119.9°	120.0°
C3	C4	C5	119.1°	120.1°
C3	C4	H6	120.5°	119.9°
C4	C3	H5	119.9°	119.9°
C4	C5	CL	118.2°	120.0°
C4	C5	C6	122.0°	119.9°
C5	C4	H6	120.4°	119.9°
CL	C5	C6	119.7°	120.1°
C5	C6	C1	118.4°	119.8°
C5	C6	N	121.4°	120.1°
C1	C6	N	120.1°	120.1°
C6	N	C7	120.8°	120.0°
C6	N	H7	119.6°	120.0°
N	C7	O1	123.2°	120.0°
N	C7	N1	116.1°	120.0°
C7	N	H7	119.6°	120.0°
O1	C7	N1	120.6°	119.9°
C7	N1	C8	122.6°	125.6°
C7	N1	C12	125.3°	125.7°
N1	C8	C9	103.0°	104.8°
C8	N1	C12	111.9°	108.7°
N1	C8	H8	111.1°	110.4°
N1	C8	H9	111.0°	110.3°
C8	C9	C10	103.0°	101.6°
C9	C8	H8	111.1°	110.4°
C9	C8	H9	111.1°	110.3°
C8	C9	H10	111.0°	111.0°
C8	C9	H11	111.1°	111.0°
C9	C10	C11	115.3°	110.7°
C9	C10	C12	100.7°	102.9°
C9	C10	H	109.2°	110.7°
C10	C9	H10	111.1°	111.0°
C10	C9	H11	111.0°	111.0°
C10	C11	N2	115.8°	120.0°
C10	C11	O2	121.1°	120.0°
C11	C10	C12	112.5°	110.7°
C11	C10	H	109.5°	110.7°
N2	C11	O2	122.9°	120.0°
C11	N2	H13	120.0°	120.0°
C11	N2	H12	120.0°	120.1°
C10	C12	N1	101.5°	107.3°
C12	C10	H	109.3°	110.8°
C10	C12	H14	111.4°	109.9°
C10	C12	H15	111.4°	109.9°
N1	C12	H14	111.4°	109.8°
N1	C12	H15	111.4°	109.9°
H8	C8	H9	109.5°	110.4°
H13	N2	H12	120.0°	119.9°
H10	C9	H11	109.5°	110.9°
H14	C12	H15	109.5°	110.0°
H2	C	H1	109.4°	109.5°
H2	C	H3	109.5°	109.5°
H1	C	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C2	1.5°	0.0°
C	O	C1	C6	176.9°	179.7°
O	C	H2	H1	120.0°	120.0°
O	C	H2	H3	120.0°	120.0°
O	C	H1	H3	120.0°	120.0°
O	C1	C2	C6	178.3°	179.7°
O	C1	C2	C3	176.3°	179.9°
O	C1	C6	C5	176.6°	179.7°
O	C1	C6	N	6.8°	0.3°
C1	O	C	H2	180.0°	180.0°
C1	O	C	H1	60.0°	60.0°
C1	O	C	H3	60.0°	60.0°
O	C1	C2	H4	3.7°	0.3°
C1	C2	C3	H4	180.0°	179.6°
C1	C2	C3	C4	0.5°	0.6°
C2	C1	C6	C5	1.8°	0.0°
C2	C1	C6	N	174.7°	180.0°
C1	C2	C3	H5	179.5°	180.0°
C2	C3	C4	H5	180.0°	179.4°
C2	C3	C4	C5	1.2°	0.6°
C3	C2	C1	C6	2.0°	0.3°
C2	C3	C4	H6	178.9°	179.7°
C3	C4	C5	H6	180.0°	179.7°
C3	C4	C5	CL	174.9°	179.7°
C3	C4	C5	C6	1.3°	0.3°
C4	C3	C2	H4	179.5°	179.7°
C4	C5	CL	C6	176.3°	180.0°
C4	C5	C6	C1	0.2°	0.0°
C4	C5	C6	N	176.4°	180.0°
C5	C4	C3	H5	178.8°	180.0°
CL	C5	C6	C1	176.4°	180.0°
CL	C5	C6	N	0.2°	0.0°
CL	C5	C4	H6	5.0°	0.0°
C5	C6	C1	N	176.6°	180.0°
C5	C6	N	C7	92.5°	91.0°
C6	C5	C4	H6	178.7°	180.0°
C5	C6	N	H7	87.5°	89.0°
C1	C6	N	C7	91.0°	89.0°
C1	C6	N	H7	89.0°	91.0°
C6	C1	C2	H4	178.0°	180.0°
C6	N	C7	H7	180.0°	180.0°
C6	N	C7	O1	5.4°	4.7°
C6	N	C7	N1	172.5°	175.2°
N	C7	O1	N1	177.8°	179.9°
N	C7	N1	C8	179.5°	0.1°
N	C7	N1	C12	6.3°	179.7°
O1	C7	N1	C8	2.5°	180.0°
O1	C7	N1	C12	171.6°	0.2°
O1	C7	N	H7	174.6°	175.3°
C7	N1	C8	C12	174.8°	179.8°
C7	N1	C8	C9	177.8°	156.1°
C7	N1	C12	C10	150.5°	179.2°
C7	N1	C8	H8	63.3°	37.2°
C7	N1	C8	H9	58.8°	85.1°
C7	N1	C12	H14	90.8°	61.5°
C7	N1	C12	H15	31.8°	59.7°
N1	C7	N	H7	7.5°	4.8°
N1	C8	C9	H8	119.0°	118.9°
N1	C8	C9	H9	118.9°	118.8°
N1	C8	C9	C10	28.8°	37.0°
C8	N1	C12	C10	24.2°	1.0°
N1	C8	H8	H9	123.0°	122.3°
N1	C8	C9	H10	90.2°	81.1°
N1	C8	C9	H11	147.7°	155.1°
C8	N1	C12	H14	94.5°	118.4°
C8	N1	C12	H15	142.9°	120.5°
C8	C9	C10	H10	118.9°	118.0°
C8	C9	C10	H11	119.0°	118.1°
C8	C9	C10	C11	164.7°	153.8°
C8	C9	C10	C12	43.4°	35.5°
C9	C8	N1	C12	2.9°	24.1°
C9	C8	H8	H9	123.0°	122.3°
C8	C9	C10	H	71.6°	83.0°
C8	C9	H10	H11	123.0°	123.9°
C9	C10	C11	C12	114.7°	113.5°
C9	C10	C11	H	123.5°	123.2°
C9	C10	C11	N2	135.8°	177.6°
C9	C10	C11	O2	50.0°	2.5°
C9	C10	C12	H	114.8°	118.4°
C9	C10	C12	N1	40.6°	22.2°
C10	C9	C8	H8	147.7°	155.9°
C10	C9	C8	H9	90.2°	81.8°
C10	C9	H10	H11	123.0°	123.9°
C9	C10	C12	H14	78.1°	141.6°
C9	C10	C12	H15	159.3°	97.2°
C10	C11	N2	O2	174.1°	179.9°
C11	C10	C12	H	121.9°	123.2°
C11	C10	C12	N1	163.9°	140.6°
C10	C11	N2	H13	174.1°	0.0°
C10	C11	N2	H12	5.9°	179.9°
C11	C10	C9	H10	45.8°	35.8°
C11	C10	C9	H11	76.3°	88.1°
C11	C10	C12	H14	45.2°	100.1°
C11	C10	C12	H15	77.4°	21.1°
N2	C11	C10	C12	109.5°	64.1°
N2	C11	C10	H	12.3°	59.3°
C11	N2	H13	H12	180.0°	180.0°
O2	C11	C10	C12	64.7°	116.0°
O2	C11	C10	H	173.5°	120.7°
O2	C11	N2	H13	0.0°	180.0°
O2	C11	N2	H12	180.0°	0.0°
C10	C12	N1	H14	118.7°	119.4°
C10	C12	N1	H15	118.7°	119.5°
C12	C10	C9	H10	75.5°	82.5°
C12	C10	C9	H11	162.4°	153.6°
C10	C12	H14	H15	123.7°	121.1°
C12	N1	C8	H8	121.9°	142.9°
C12	N1	C8	H9	116.0°	94.7°
N1	C12	C10	H	74.2°	96.2°
N1	C12	H14	H15	123.7°	121.1°
H6	C4	C3	H5	1.1°	0.2°
H8	C8	C9	H10	28.8°	37.8°
H8	C8	C9	H11	93.3°	86.0°
H9	C8	C9	H10	150.9°	160.1°
H9	C8	C9	H11	28.8°	36.3°
H	C10	C9	H10	169.5°	159.0°
H	C10	C9	H11	47.4°	35.1°
H	C10	C12	H14	167.0°	23.2°
H	C10	C12	H15	44.5°	144.4°
H2	C	H1	H3	120.0°	120.0°
H5	C3	C2	H4	0.5°	0.3°

Release date:	2025-02-26
Definition date:	2025-01-14
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HWV