A1BA6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	sing	1.53Å	1.53Å
C3	C2	sing	1.53Å	1.53Å
C4	C5	sing	1.53Å	1.53Å
C1	C2	sing	1.53Å	1.54Å
C2	C14	sing	1.53Å	1.53Å
C5	C6	sing	1.53Å	1.55Å
C14	C6	sing	1.53Å	1.57Å
C7	C6	sing	1.53Å	1.62Å
C7	N1	sing	1.46Å	1.49Å
C6	O1	sing	1.43Å	1.40Å
N1	C8	sing	1.38Å	1.39Å
C8	C11	doub	1.40Å	1.45Å	Aromatic
C8	N2	sing	1.33Å	1.37Å	Aromatic
C12	C11	sing	1.46Å	1.43Å	Aromatic
C12	C13	doub	1.34Å	1.38Å	Aromatic
C11	C10	sing	1.41Å	1.41Å	Aromatic
N2	C9	doub	1.32Å	1.37Å	Aromatic
C13	N4	sing	1.37Å	1.41Å	Aromatic
C10	N4	sing	1.37Å	1.40Å	Aromatic
C10	N3	doub	1.33Å	1.37Å	Aromatic
C9	N3	sing	1.31Å	1.34Å	Aromatic
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C9	H15	sing	1.08Å	1.08Å
C12	H16	sing	1.08Å	1.08Å
C14	H19	sing	1.09Å	1.10Å
C14	H20	sing	1.09Å	1.10Å
C1	H4	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C13	H17	sing	1.08Å	1.08Å
C2	H1	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
N1	H14	sing	0.97Å	1.00Å
N4	H18	sing	0.97Å	1.00Å
O1	H11	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	111.9°	109.5°
C3	C4	C5	113.5°	109.4°
C4	C3	H5	108.9°	109.4°
C4	C3	H6	108.8°	109.5°
C3	C4	H7	108.4°	109.5°
C3	C4	H8	108.5°	109.5°
C3	C2	C1	111.0°	109.5°
C3	C2	C14	109.3°	109.4°
C2	C3	H5	108.9°	109.4°
C2	C3	H6	108.9°	109.5°
C3	C2	H1	108.4°	109.5°
C4	C5	C6	113.6°	109.4°
C5	C4	H7	108.5°	109.5°
C5	C4	H8	108.4°	109.4°
C4	C5	H10	108.4°	109.5°
C4	C5	H9	108.4°	109.4°
C1	C2	C14	111.4°	109.5°
C2	C1	H4	109.5°	109.5°
C2	C1	H3	109.5°	109.4°
C2	C1	H2	109.5°	109.5°
C1	C2	H1	108.3°	109.5°
C2	C14	C6	115.8°	109.4°
C2	C14	H19	107.9°	109.5°
C2	C14	H20	107.8°	109.5°
C14	C2	H1	108.3°	109.4°
C5	C6	C14	108.1°	109.5°
C5	C6	C7	112.5°	109.4°
C5	C6	O1	105.3°	109.5°
C6	C5	H10	108.5°	109.5°
C6	C5	H9	108.4°	109.5°
C14	C6	C7	111.8°	109.4°
C14	C6	O1	109.3°	109.5°
C6	C14	H19	107.8°	109.5°
C6	C14	H20	107.9°	109.5°
C6	C7	N1	114.4°	109.4°
C7	C6	O1	109.6°	109.5°
C6	C7	H13	108.2°	109.5°
C6	C7	H12	108.2°	109.4°
C7	N1	C8	124.6°	120.0°
N1	C7	H13	108.2°	109.5°
N1	C7	H12	108.2°	109.5°
C7	N1	H14	105.6°	120.1°
C6	O1	H11	109.5°	114.0°
N1	C8	C11	125.0°	120.9°
N1	C8	N2	116.1°	120.8°
C8	N1	H14	105.5°	120.0°
C11	C8	N2	118.9°	118.3°
C8	C11	C12	140.7°	135.2°
C8	C11	C10	114.9°	118.7°
C8	N2	C9	118.6°	121.1°
C11	C12	C13	108.6°	106.8°
C12	C11	C10	104.3°	106.2°
C11	C12	H16	125.7°	126.6°
C12	C13	N4	110.3°	109.8°
C13	C12	H16	125.7°	126.6°
C12	C13	H17	124.8°	125.1°
C11	C10	N4	112.1°	107.1°
C11	C10	N3	127.3°	118.5°
N2	C9	N3	128.0°	122.7°
N2	C9	H15	116.0°	118.7°
C13	N4	C10	104.6°	110.1°
N4	C13	H17	124.9°	125.1°
C13	N4	H18	127.7°	125.0°
N4	C10	N3	120.6°	134.3°
C10	N4	H18	127.7°	124.9°
C10	N3	C9	112.2°	120.7°
N3	C9	H15	116.0°	118.6°
H5	C3	H6	109.5°	109.5°
H19	C14	H20	109.5°	109.5°
H4	C1	H3	109.5°	109.5°
H4	C1	H2	109.5°	109.5°
H3	C1	H2	109.4°	109.4°
H7	C4	H8	109.5°	109.5°
H10	C5	H9	109.5°	109.5°
H13	C7	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H5	120.4°	119.9°
C4	C3	C2	H6	120.4°	120.1°
C3	C4	C5	H7	120.6°	120.0°
C3	C4	C5	H8	120.6°	120.0°
C4	C3	C2	C1	177.0°	59.9°
C4	C3	C2	C14	53.8°	60.1°
C3	C4	C5	C6	52.7°	60.0°
C4	C3	H5	H6	118.9°	120.0°
C4	C3	C2	H1	64.1°	180.0°
C3	C4	H7	H8	118.2°	120.1°
C3	C4	C5	H10	67.9°	60.0°
C3	C4	C5	H9	173.3°	180.0°
C2	C3	C4	C5	54.1°	60.1°
C3	C2	C1	C14	122.1°	120.0°
C3	C2	C1	H1	118.9°	120.1°
C3	C2	C14	H1	118.0°	120.0°
C3	C2	C14	C6	55.6°	60.0°
C2	C3	H5	H6	118.9°	120.0°
C3	C2	C14	H19	176.5°	180.0°
C3	C2	C14	H20	65.3°	60.0°
C3	C2	C1	H4	180.0°	48.7°
C3	C2	C1	H3	60.0°	168.8°
C3	C2	C1	H2	60.0°	71.3°
C2	C3	C4	H7	174.7°	59.9°
C2	C3	C4	H8	66.5°	180.0°
C4	C5	C6	H10	120.6°	120.0°
C4	C5	C6	H9	120.6°	120.0°
C4	C5	C6	C14	49.6°	60.1°
C4	C5	C6	C7	74.4°	180.0°
C4	C5	C6	O1	166.3°	60.0°
C5	C4	C3	H5	174.5°	180.0°
C5	C4	C3	H6	66.3°	60.0°
C5	C4	H7	H8	118.2°	120.0°
C4	C5	H10	H9	118.1°	120.0°
C1	C2	C14	H1	119.0°	120.0°
C1	C2	C14	C6	178.6°	60.0°
C1	C2	C3	H5	62.6°	60.0°
C1	C2	C3	H6	56.7°	180.0°
C1	C2	C14	H19	60.4°	60.0°
C1	C2	C14	H20	57.7°	180.0°
C2	C1	H4	H3	120.0°	120.0°
C2	C1	H4	H2	120.0°	120.0°
C2	C1	H3	H2	120.0°	119.9°
C2	C14	C6	C5	52.8°	60.1°
C2	C14	C6	H19	121.0°	120.0°
C2	C14	C6	H20	120.9°	120.0°
C2	C14	C6	C7	71.6°	180.0°
C2	C14	C6	O1	166.9°	60.0°
C14	C2	C3	H5	174.2°	180.0°
C14	C2	C3	H6	66.6°	60.0°
C2	C14	H19	H20	117.1°	120.0°
C14	C2	C1	H4	57.9°	71.3°
C14	C2	C1	H3	177.9°	48.8°
C14	C2	C1	H2	62.1°	168.7°
C5	C6	C14	C7	124.4°	119.9°
C5	C6	C14	O1	114.1°	120.0°
C5	C6	C7	O1	116.8°	120.0°
C5	C6	C7	N1	166.2°	55.0°
C5	C6	C14	H19	173.8°	180.0°
C5	C6	C14	H20	68.1°	60.0°
C6	C5	C4	H7	173.3°	60.0°
C6	C5	C4	H8	67.9°	180.0°
C6	C5	H10	H9	118.1°	120.0°
C5	C6	C7	H13	73.1°	65.0°
C5	C6	C7	H12	45.5°	175.0°
C5	C6	O1	H11	180.0°	60.0°
C14	C6	C7	O1	121.3°	120.0°
C14	C6	C7	N1	44.3°	175.0°
C6	C14	H19	H20	117.1°	120.0°
C6	C14	C2	H1	62.4°	180.0°
C14	C6	C5	H10	71.0°	60.0°
C14	C6	C5	H9	170.2°	180.0°
C14	C6	C7	H13	165.0°	55.0°
C14	C6	C7	H12	76.4°	65.0°
C14	C6	O1	H11	64.1°	180.0°
C6	C7	N1	H13	120.7°	120.0°
C6	C7	N1	H12	120.7°	119.9°
C6	C7	N1	C8	70.0°	180.0°
C7	C6	C14	H19	49.4°	60.0°
C7	C6	C14	H20	167.5°	60.0°
C7	C6	C5	H10	165.0°	60.0°
C7	C6	C5	H9	46.2°	60.0°
C6	C7	H13	H12	117.8°	120.0°
C6	C7	N1	H14	167.9°	0.0°
C7	C6	O1	H11	58.8°	60.0°
N1	C7	C6	O1	77.0°	65.0°
C7	N1	C8	H14	122.1°	180.0°
C7	N1	C8	C11	179.7°	180.0°
C7	N1	C8	N2	1.6°	0.1°
N1	C7	H13	H12	117.8°	120.1°
O1	C6	C14	H19	72.1°	60.0°
O1	C6	C14	H20	46.0°	180.0°
O1	C6	C5	H10	45.7°	180.0°
O1	C6	C5	H9	73.1°	60.0°
O1	C6	C7	H13	43.7°	175.0°
O1	C6	C7	H12	162.3°	55.0°
N1	C8	C11	N2	178.7°	179.9°
N1	C8	C11	C12	0.2°	0.0°
N1	C8	C11	C10	179.4°	180.0°
N1	C8	N2	C9	179.7°	179.9°
C8	N1	C7	H13	50.6°	60.0°
C8	N1	C7	H12	169.3°	60.1°
C8	C11	C12	C10	179.7°	180.0°
C8	C11	C12	C13	179.7°	180.0°
C11	C8	N2	C9	0.9°	0.0°
C8	C11	C10	N4	179.9°	180.0°
C8	C11	C10	N3	0.1°	0.0°
C8	C11	C12	H16	0.3°	0.0°
C11	C8	N1	H14	58.2°	0.0°
N2	C8	C11	C12	178.9°	179.9°
N2	C8	C11	C10	0.7°	0.0°
C8	N2	C9	N3	0.3°	0.0°
C8	N2	C9	H15	179.7°	179.9°
N2	C8	N1	H14	120.5°	180.0°
C11	C12	C13	H16	180.0°	180.0°
C11	C12	C13	N4	0.9°	0.0°
C12	C11	C10	N4	0.2°	0.0°
C12	C11	C10	N3	179.9°	180.0°
C11	C12	C13	H17	179.1°	179.9°
C13	C12	C11	C10	0.6°	0.0°
C12	C13	N4	H17	180.0°	180.0°
C12	C13	N4	C10	0.7°	0.0°
C12	C13	N4	H18	179.3°	180.0°
C11	C10	N4	C13	0.3°	0.0°
C11	C10	N4	N3	180.0°	180.0°
C11	C10	N3	C9	0.7°	0.0°
C10	C11	C12	H16	179.3°	180.0°
C11	C10	N4	H18	179.7°	180.0°
N2	C9	N3	C10	0.5°	0.0°
N2	C9	N3	H15	180.0°	179.9°
C13	N4	C10	H18	180.0°	180.0°
C13	N4	C10	N3	179.6°	180.0°
N4	C13	C12	H16	179.1°	180.0°
N4	C10	N3	C9	179.4°	180.0°
C10	N4	C13	H17	179.3°	179.9°
C10	N3	C9	H15	179.5°	179.9°
N3	C10	N4	H18	0.4°	0.1°
H5	C3	C2	H1	56.2°	60.0°
H5	C3	C4	H7	64.9°	60.0°
H5	C3	C4	H8	53.9°	60.1°
H6	C3	C2	H1	175.5°	60.0°
H6	C3	C4	H7	54.3°	180.0°
H6	C3	C4	H8	173.2°	59.9°
H16	C12	C13	H17	0.9°	0.0°
H19	C14	C2	H1	58.5°	60.0°
H20	C14	C2	H1	176.7°	60.0°
H4	C1	H3	H2	120.0°	120.0°
H4	C1	C2	H1	61.1°	168.8°
H3	C1	C2	H1	58.9°	71.2°
H2	C1	C2	H1	178.9°	48.7°
H17	C13	N4	H18	0.7°	0.0°
H7	C4	C5	H10	52.7°	NaN°
H7	C4	C5	H9	66.1°	60.0°
H8	C4	C5	H10	171.5°	60.0°
H8	C4	C5	H9	52.8°	60.0°
H13	C7	N1	H14	71.4°	119.9°
H12	C7	N1	H14	47.2°	120.0°

Release date:	2025-06-11
Definition date:	2024-09-27
Last modified:	2025-06-06
Release status:	REL
Processing site:	RCSB
Derived from:	7HFF