A1BSQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.46Å
N	N1	sing	1.28Å	1.38Å	Aromatic
N1	C1	doub	1.32Å	1.34Å	Aromatic
C1	C2	sing	1.47Å	1.49Å
C2	O	doub	1.22Å	1.25Å
N2	C2	sing	1.35Å	1.33Å
C3	N2	sing	1.47Å	1.46Å
C3	C4	sing	1.55Å	1.49Å
C4	C5	sing	1.54Å	1.48Å
C5	O1	sing	1.44Å	1.42Å
O1	C6	sing	1.44Å	1.45Å
C6	C3	sing	1.55Å	1.53Å
C7	C1	sing	1.47Å	1.44Å	Aromatic
C7	C8	doub	1.39Å	1.40Å	Aromatic
C8	C9	sing	1.37Å	1.39Å	Aromatic
C9	C10	doub	1.39Å	1.40Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.39Å	1.39Å	Aromatic
C12	C7	sing	1.41Å	1.41Å	Aromatic
N	C12	sing	1.37Å	1.36Å	Aromatic
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
N2	H4	sing	0.97Å	1.00Å
C3	H	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C11	H14	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N1	119.9°	124.4°
C	N	C12	128.1°	124.3°
N	C	H2	109.5°	109.5°
N	C	H1	109.5°	109.5°
N	C	H3	109.4°	109.4°
N	N1	C1	105.7°	112.0°
N1	N	C12	111.9°	111.3°
N1	C1	C2	120.0°	126.9°
N1	C1	C7	110.9°	106.3°
C1	C2	O	120.6°	120.0°
C1	C2	N2	116.9°	120.0°
C2	C1	C7	129.0°	126.8°
O	C2	N2	122.5°	120.0°
C2	N2	C3	120.8°	120.0°
C2	N2	H4	119.6°	120.0°
N2	C3	C4	111.9°	110.9°
N2	C3	C6	114.8°	110.9°
C3	N2	H4	119.6°	119.9°
N2	C3	H	108.5°	110.8°
C3	C4	C5	103.3°	104.2°
C4	C3	C6	105.7°	102.1°
C3	C4	H5	111.0°	110.5°
C3	C4	H6	111.0°	110.6°
C4	C3	H	108.1°	111.0°
C4	C5	O1	111.5°	107.3°
C5	C4	H5	111.0°	110.4°
C5	C4	H6	111.0°	110.5°
C4	C5	H7	109.0°	109.9°
C4	C5	H8	109.0°	109.9°
C5	O1	C6	107.4°	107.0°
O1	C5	H7	109.0°	109.8°
O1	C5	H8	109.0°	109.9°
O1	C6	C3	104.8°	103.5°
O1	C6	H9	110.6°	110.6°
O1	C6	H10	110.6°	110.8°
C3	C6	H9	110.6°	110.6°
C3	C6	H10	110.6°	110.6°
C6	C3	H	107.6°	110.9°
C1	C7	C8	136.2°	135.5°
C1	C7	C12	104.6°	104.3°
C7	C8	C9	119.4°	119.7°
C8	C7	C12	119.1°	120.1°
C7	C8	H11	120.3°	120.2°
C8	C9	C10	120.9°	120.5°
C9	C8	H11	120.3°	120.1°
C8	C9	H12	119.6°	119.7°
C9	C10	C11	120.5°	120.7°
C9	C10	H13	119.8°	119.6°
C10	C9	H12	119.5°	119.7°
C10	C11	C12	118.4°	119.7°
C11	C10	H13	119.8°	119.6°
C10	C11	H14	120.8°	120.2°
C11	C12	C7	121.7°	119.2°
C11	C12	N	131.4°	134.7°
C12	C11	H14	120.8°	120.1°
C7	C12	N	106.9°	106.0°
H5	C4	H6	109.5°	110.5°
H7	C5	H8	109.5°	110.0°
H9	C6	H10	109.5°	110.5°
H2	C	H1	109.5°	109.5°
H2	C	H3	109.5°	109.5°
H1	C	H3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N1	C12	175.4°	180.0°
C	N	N1	C1	176.4°	180.0°
C	N	C12	C11	3.8°	0.0°
C	N	C12	C7	175.9°	180.0°
N	C	H2	H1	120.0°	120.1°
N	C	H2	H3	120.0°	120.0°
N	C	H1	H3	120.0°	119.9°
N	N1	C1	C2	176.9°	180.0°
N	N1	C1	C7	0.6°	0.1°
N1	N	C12	C11	178.7°	179.9°
N1	N	C12	C7	1.0°	0.0°
N1	N	C	H2	0.0°	90.0°
N1	N	C	H1	120.0°	150.0°
N1	N	C	H3	120.0°	30.0°
N1	C1	C2	C7	177.0°	179.9°
N1	C1	C2	O	171.1°	180.0°
N1	C1	C2	N2	12.5°	0.1°
N1	C1	C7	C8	179.7°	180.0°
N1	C1	C7	C12	0.1°	0.1°
C1	N1	N	C12	1.0°	0.0°
C1	C2	O	N2	176.2°	180.0°
C1	C2	N2	C3	177.6°	180.0°
C2	C1	C7	C8	2.5°	0.1°
C2	C1	C7	C12	177.2°	180.0°
C1	C2	N2	H4	2.4°	0.0°
O	C2	N2	C3	1.3°	0.0°
O	C2	C1	C7	11.8°	0.1°
O	C2	N2	H4	178.7°	180.0°
C2	N2	C3	H4	180.0°	180.0°
C2	N2	C3	C4	118.9°	160.8°
C2	N2	C3	C6	120.7°	86.4°
N2	C2	C1	C7	164.5°	179.9°
C2	N2	C3	H	0.3°	37.1°
N2	C3	C4	C6	125.6°	118.2°
N2	C3	C4	H	119.4°	123.6°
N2	C3	C4	C5	102.4°	97.3°
N2	C3	C6	O1	96.2°	81.2°
N2	C3	C6	H	120.8°	123.5°
N2	C3	C4	H5	138.6°	21.3°
N2	C3	C4	H6	16.6°	144.0°
N2	C3	C6	H9	144.6°	37.3°
N2	C3	C6	H10	23.1°	160.1°
C3	C4	C5	H5	119.0°	118.7°
C3	C4	C5	H6	119.0°	118.8°
C3	C4	C5	O1	11.1°	2.0°
C4	C3	C6	O1	27.6°	37.0°
C4	C3	C6	H	115.3°	118.3°
C3	C4	H5	H6	122.9°	122.7°
C3	C4	C5	H7	131.4°	117.3°
C3	C4	C5	H8	109.1°	121.4°
C4	C3	C6	H9	91.6°	155.5°
C4	C3	C6	H10	146.9°	81.7°
C4	C3	N2	H4	61.1°	19.2°
C4	C5	O1	H7	120.3°	119.4°
C4	C5	O1	H8	120.3°	119.5°
C4	C5	O1	C6	6.3°	26.5°
C5	C4	C3	C6	23.2°	20.9°
C5	C4	H5	H6	122.9°	122.5°
C4	C5	H7	H8	119.1°	121.1°
C5	C4	C3	H	138.2°	139.1°
C5	O1	C6	C3	20.7°	40.0°
O1	C5	C4	H5	107.9°	116.7°
O1	C5	C4	H6	130.1°	120.8°
O1	C5	H7	H8	119.1°	121.1°
C5	O1	C6	H9	98.6°	158.5°
C5	O1	C6	H10	140.0°	78.6°
O1	C6	C3	H9	119.3°	118.5°
O1	C6	C3	H10	119.3°	118.7°
C6	O1	C5	H7	114.0°	92.9°
C6	O1	C5	H8	126.6°	145.9°
O1	C6	H9	H10	122.2°	123.1°
O1	C6	C3	H	143.0°	155.3°
C6	C3	C4	H5	95.8°	139.5°
C6	C3	C4	H6	142.2°	97.8°
C3	C6	H9	H10	122.2°	122.8°
C6	C3	N2	H4	59.3°	93.5°
C1	C7	C8	C12	179.6°	179.9°
C1	C7	C8	C9	179.8°	179.9°
C1	C7	C12	C11	179.2°	180.0°
C1	C7	C12	N	0.5°	0.0°
C1	C7	C8	H11	0.2°	0.1°
C7	C8	C9	H11	180.0°	179.9°
C7	C8	C9	C10	1.0°	0.0°
C8	C7	C12	C11	1.1°	0.1°
C8	C7	C12	N	179.2°	180.0°
C7	C8	C9	H12	179.0°	180.0°
C8	C9	C10	H12	180.0°	180.0°
C8	C9	C10	C11	1.3°	0.0°
C9	C8	C7	C12	0.2°	0.0°
C8	C9	C10	H13	178.7°	180.0°
C9	C10	C11	H13	180.0°	180.0°
C9	C10	C11	C12	0.3°	0.0°
C10	C9	C8	H11	179.0°	179.9°
C9	C10	C11	H14	179.7°	179.9°
C10	C11	C12	H14	180.0°	179.9°
C10	C11	C12	C7	0.8°	0.0°
C10	C11	C12	N	179.5°	180.0°
C11	C10	C9	H12	178.8°	180.0°
C11	C12	C7	N	179.7°	180.0°
C12	C11	C10	H13	179.6°	180.0°
C12	C7	C8	H11	179.9°	180.0°
C7	C12	C11	H14	179.2°	179.9°
C12	N	C	H2	174.6°	90.0°
C12	N	C	H1	54.6°	30.1°
C12	N	C	H3	65.4°	150.0°
N	C12	C11	H14	0.5°	0.0°
H5	C4	C5	H7	12.4°	123.9°
H5	C4	C5	H8	131.8°	2.7°
H5	C4	C3	H	19.2°	102.3°
H6	C4	C5	H7	109.6°	1.4°
H6	C4	C5	H8	9.9°	119.8°
H6	C4	C3	H	102.8°	20.4°
H9	C6	C3	H	23.7°	86.2°
H10	C6	C3	H	97.8°	36.6°
H11	C8	C9	H12	1.0°	0.0°
H13	C10	C11	H14	0.4°	0.1°
H13	C10	C9	H12	1.2°	0.0°
H4	N2	C3	H	179.7°	142.9°
H2	C	H1	H3	120.0°	120.0°

Release date:	2025-02-26
Definition date:	2025-01-15
Last modified:	2025-02-21
Release status:	REL
Processing site:	RCSB
Derived from:	7HUK