A1B5T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N	C	trip	1.14Å	1.14Å
C	C1	sing	1.43Å	1.45Å
C1	N1	doub	1.33Å	1.35Å	Aromatic
N1	C2	sing	1.32Å	1.34Å	Aromatic
C2	N2	doub	1.32Å	1.33Å	Aromatic
N2	C3	sing	1.32Å	1.33Å	Aromatic
C3	C4	doub	1.39Å	1.38Å	Aromatic
C1	C4	sing	1.40Å	1.40Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C5	C6	sing	1.51Å	1.52Å
O	C6	doub	1.21Å	1.22Å
C6	N3	sing	1.35Å	1.35Å
N3	C7	sing	1.47Å	1.47Å
C7	C8	sing	1.53Å	1.52Å
C8	C9	sing	1.53Å	1.53Å
C9	C10	sing	1.53Å	1.54Å
C10	C11	sing	1.51Å	1.52Å
N4	C11	sing	1.35Å	1.33Å
C11	O1	doub	1.21Å	1.24Å
C12	C10	sing	1.53Å	1.53Å
N3	C12	sing	1.47Å	1.47Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C10	H	sing	1.09Å	1.10Å
N4	H12	sing	0.97Å	1.00Å
N4	H11	sing	0.97Å	1.00Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.09Å	1.10Å
C3	H2	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C	C1	177.8°	179.9°
C	C1	N1	116.2°	120.5°
C	C1	C4	121.9°	120.6°
C1	N1	C2	115.9°	120.7°
N1	C1	C4	121.8°	118.9°
N1	C2	N2	127.5°	121.9°
N1	C2	H1	116.3°	119.1°
C2	N2	C3	115.0°	121.1°
N2	C2	H1	116.2°	119.1°
N2	C3	C4	123.8°	119.2°
N2	C3	H2	118.1°	120.5°
C3	C4	C1	115.8°	118.2°
C3	C4	C5	121.9°	120.9°
C4	C3	H2	118.1°	120.4°
C1	C4	C5	122.1°	120.9°
C4	C5	C6	112.9°	109.5°
C4	C5	H3	108.6°	109.5°
C4	C5	H4	108.6°	109.5°
C5	C6	O	121.4°	120.0°
C5	C6	N3	116.6°	119.9°
C6	C5	H3	108.6°	109.5°
C6	C5	H4	108.6°	109.5°
O	C6	N3	122.0°	120.0°
C6	N3	C7	124.5°	120.7°
C6	N3	C12	120.6°	120.6°
N3	C7	C8	111.3°	108.8°
C7	N3	C12	114.8°	118.7°
N3	C7	H6	109.0°	109.6°
N3	C7	H5	109.0°	109.6°
C7	C8	C9	110.7°	109.3°
C8	C7	H6	109.0°	109.6°
C8	C7	H5	109.0°	109.6°
C7	C8	H7	109.2°	109.5°
C7	C8	H8	109.2°	109.5°
C8	C9	C10	111.1°	109.5°
C9	C8	H7	109.2°	109.5°
C9	C8	H8	109.2°	109.5°
C8	C9	H9	109.1°	109.4°
C8	C9	H10	109.0°	109.5°
C9	C10	C11	111.4°	109.5°
C9	C10	C12	109.8°	109.3°
C9	C10	H	107.9°	109.5°
C10	C9	H9	109.1°	109.4°
C10	C9	H10	109.1°	109.5°
C10	C11	N4	115.7°	120.1°
C10	C11	O1	121.2°	120.0°
C11	C10	C12	111.6°	109.4°
C11	C10	H	108.1°	109.5°
N4	C11	O1	123.1°	120.0°
C11	N4	H12	120.0°	120.0°
C11	N4	H11	120.0°	120.0°
C10	C12	N3	110.6°	108.7°
C12	C10	H	107.9°	109.5°
C10	C12	H13	109.2°	109.6°
C10	C12	H14	109.2°	109.6°
N3	C12	H13	109.2°	109.6°
N3	C12	H14	109.2°	109.6°
H3	C5	H4	109.4°	109.4°
H6	C7	H5	109.5°	109.6°
H7	C8	H8	109.5°	109.5°
H12	N4	H11	120.0°	120.0°
H9	C9	H10	109.4°	109.4°
H13	C12	H14	109.4°	109.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C	C1	N1	173.7°	152.3°
N	C	C1	C4	5.0°	27.8°
C	C1	N1	C4	178.6°	179.9°
C	C1	N1	C2	177.9°	180.0°
C	C1	C4	C3	176.6°	180.0°
C	C1	C4	C5	7.8°	0.1°
C1	N1	C2	N2	1.2°	0.1°
N1	C1	C4	C3	1.9°	0.1°
N1	C1	C4	C5	173.6°	180.0°
C1	N1	C2	H1	178.8°	180.0°
N1	C2	N2	H1	180.0°	180.0°
N1	C2	N2	C3	1.6°	0.1°
C2	N1	C1	C4	0.7°	0.1°
C2	N2	C3	C4	0.1°	0.1°
C2	N2	C3	H2	179.9°	180.0°
N2	C3	C4	H2	180.0°	179.9°
N2	C3	C4	C1	1.5°	0.1°
N2	C3	C4	C5	174.0°	180.0°
C3	N2	C2	H1	178.5°	180.0°
C3	C4	C1	C5	175.5°	179.9°
C3	C4	C5	C6	98.0°	95.0°
C3	C4	C5	H3	22.5°	25.1°
C3	C4	C5	H4	141.4°	145.0°
C1	C4	C5	C6	86.7°	84.9°
C1	C4	C5	H3	152.8°	155.0°
C1	C4	C5	H4	33.8°	35.1°
C1	C4	C3	H2	178.5°	180.0°
C4	C5	C6	H3	120.5°	120.0°
C4	C5	C6	H4	120.5°	120.0°
C4	C5	C6	O	5.5°	0.0°
C4	C5	C6	N3	172.4°	180.0°
C4	C5	H3	H4	118.4°	119.9°
C5	C4	C3	H2	6.0°	0.1°
C5	C6	O	N3	177.9°	180.0°
C5	C6	N3	C7	3.1°	0.0°
C5	C6	N3	C12	179.8°	179.7°
C6	C5	H3	H4	118.4°	120.0°
O	C6	N3	C7	174.9°	180.0°
O	C6	N3	C12	1.8°	0.3°
O	C6	C5	H3	126.1°	120.0°
O	C6	C5	H4	115.0°	120.0°
C6	N3	C7	C12	176.9°	179.7°
C6	N3	C7	C8	127.9°	126.1°
C6	N3	C12	C10	126.7°	126.1°
N3	C6	C5	H3	51.9°	60.0°
N3	C6	C5	H4	67.0°	60.0°
C6	N3	C7	H6	111.8°	114.0°
C6	N3	C7	H5	7.6°	6.3°
C6	N3	C12	H13	113.1°	6.4°
C6	N3	C12	H14	6.5°	114.1°
N3	C7	C8	H6	120.3°	119.8°
N3	C7	C8	H5	120.2°	119.8°
N3	C7	C8	C9	53.0°	54.6°
C7	N3	C12	C10	56.3°	53.6°
N3	C7	H6	H5	119.2°	120.3°
N3	C7	C8	H7	173.2°	174.6°
N3	C7	C8	H8	67.2°	65.3°
C7	N3	C12	H13	63.9°	173.4°
C7	N3	C12	H14	176.5°	66.2°
C7	C8	C9	H7	120.2°	120.0°
C7	C8	C9	H8	120.2°	119.9°
C7	C8	C9	C10	54.8°	61.3°
C8	C7	N3	C12	55.2°	53.6°
C8	C7	H6	H5	119.2°	120.3°
C7	C8	H7	H8	119.4°	120.1°
C7	C8	C9	H9	65.5°	58.7°
C7	C8	C9	H10	175.0°	178.6°
C8	C9	C10	H9	120.3°	120.0°
C8	C9	C10	H10	120.2°	120.1°
C8	C9	C10	C11	179.8°	178.7°
C8	C9	C10	C12	55.7°	61.4°
C9	C8	C7	H6	67.3°	65.2°
C9	C8	C7	H5	173.3°	174.4°
C9	C8	H7	H8	119.4°	120.0°
C8	C9	C10	H	61.7°	58.6°
C8	C9	H9	H10	119.2°	120.0°
C9	C10	C11	C12	123.1°	119.8°
C9	C10	C11	H	118.4°	120.1°
C9	C10	C11	N4	116.9°	179.9°
C9	C10	C11	O1	63.8°	0.1°
C9	C10	C12	H	117.3°	120.0°
C9	C10	C12	N3	55.3°	54.7°
C10	C9	C8	H7	175.0°	178.7°
C10	C9	C8	H8	65.4°	58.6°
C10	C9	H9	H10	119.3°	120.0°
C9	C10	C12	H13	64.9°	174.4°
C9	C10	C12	H14	175.5°	65.1°
C10	C11	N4	O1	179.3°	180.0°
C11	C10	C12	H	118.7°	120.0°
C11	C10	C12	N3	179.3°	174.6°
C10	C11	N4	H12	179.4°	0.0°
C10	C11	N4	H11	0.7°	180.0°
C11	C10	C9	H9	59.5°	61.3°
C11	C10	C9	H10	60.0°	58.6°
C11	C10	C12	H13	59.1°	65.6°
C11	C10	C12	H14	60.5°	54.8°
N4	C11	C10	C12	120.1°	60.1°
N4	C11	C10	H	1.5°	60.0°
C11	N4	H12	H11	180.0°	179.9°
O1	C11	C10	C12	59.3°	119.9°
O1	C11	C10	H	177.8°	120.0°
O1	C11	N4	H12	0.0°	180.0°
O1	C11	N4	H11	180.0°	0.0°
C10	C12	N3	H13	120.2°	119.7°
C10	C12	N3	H14	120.2°	119.8°
C12	C10	C9	H9	64.6°	58.6°
C12	C10	C9	H10	175.9°	178.5°
C10	C12	H13	H14	119.5°	120.4°
C12	N3	C7	H6	65.1°	66.2°
C12	N3	C7	H5	175.5°	173.4°
N3	C12	C10	H	62.1°	65.3°
N3	C12	H13	H14	119.5°	120.4°
H6	C7	C8	H7	52.9°	54.7°
H6	C7	C8	H8	172.5°	174.9°
H5	C7	C8	H7	66.6°	65.6°
H5	C7	C8	H8	53.1°	54.5°
H7	C8	C9	H9	54.7°	61.3°
H7	C8	C9	H10	64.8°	58.6°
H8	C8	C9	H9	174.3°	178.6°
H8	C8	C9	H10	54.8°	61.4°
H	C10	C9	H9	178.1°	178.6°
H	C10	C9	H10	58.6°	61.4°
H	C10	C12	H13	177.8°	54.4°
H	C10	C12	H14	58.1°	174.9°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I7D