QAR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	doub	1.33Å	1.34Å	Aromatic
C3	N1	sing	1.32Å	1.34Å	Aromatic
C2	N3	sing	1.33Å	1.34Å	Aromatic
N3	C3	doub	1.32Å	1.34Å	Aromatic
C5	C4	doub	1.40Å	1.40Å	Aromatic
C4	C7	sing	1.39Å	1.40Å	Aromatic
C4	N4	sing	1.39Å	1.33Å	Aromatic
C10	C5	sing	1.40Å	1.40Å	Aromatic
C5	N5	sing	1.36Å	1.33Å	Aromatic
N5	C6	doub	1.31Å	1.33Å	Aromatic
C6	N6	sing	1.38Å	1.34Å
C6	N4	sing	1.37Å	1.34Å	Aromatic
C8	C7	doub	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C9	C8	sing	1.39Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C10	C9	doub	1.38Å	1.40Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C12	C13	sing	1.40Å	1.33Å	Aromatic
C14	C13	doub	1.35Å	1.33Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
N8	C14	sing	1.35Å	1.33Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
N9	N8	sing	1.40Å	1.24Å	Aromatic
N9	C12	doub	1.31Å	1.33Å	Aromatic
C12	N6	sing	1.40Å	1.35Å
N6	HN6	sing	0.97Å	1.00Å
C9	H9	sing	1.08Å	1.08Å
N4	C2	sing	1.39Å	1.34Å	Aromatic
C2	N2	doub	1.33Å	1.35Å	Aromatic
N2	C1	sing	1.33Å	1.35Å	Aromatic
C3	C11	sing	1.51Å	1.52Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C11	H11B	sing	1.09Å	1.10Å
C1	N7	sing	1.38Å	1.32Å
N7	HN7	sing	0.97Å	1.00Å
N7	HN7A	sing	0.97Å	1.00Å
N8	HN8	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	N1	C3	118.8°	120.1°
N1	C1	N2	120.6°	119.9°
N1	C1	N7	118.4°	120.0°
N1	C3	N3	120.9°	120.1°
N1	C3	C11	119.3°	119.9°
C2	N3	C3	120.6°	120.1°
N3	C2	N4	119.2°	120.0°
N3	C2	N2	118.7°	120.0°
N3	C3	C11	119.8°	119.9°
C5	C4	C7	119.8°	119.9°
C5	C4	N4	106.3°	106.2°
C4	C5	C10	120.2°	119.5°
C4	C5	N5	107.9°	107.2°
C7	C4	N4	133.9°	133.9°
C4	C7	C8	120.1°	119.9°
C4	C7	H7	120.0°	120.0°
C4	N4	C6	108.5°	107.1°
C4	N4	C2	126.5°	126.4°
C10	C5	N5	131.9°	133.3°
C5	C10	C9	120.1°	119.7°
C5	C10	H10	119.9°	120.1°
C5	N5	C6	107.9°	109.8°
N5	C6	N6	126.3°	125.1°
N5	C6	N4	109.4°	109.8°
N6	C6	N4	124.2°	125.1°
C6	N6	C12	128.3°	120.0°
C6	N6	HN6	115.8°	120.0°
C6	N4	C2	125.0°	126.5°
C8	C7	H7	119.9°	120.1°
C7	C8	C9	119.9°	120.4°
C7	C8	H8	120.1°	119.8°
C9	C8	H8	120.1°	119.8°
C8	C9	C10	120.0°	120.5°
C8	C9	H9	120.0°	119.7°
C9	C10	H10	120.0°	120.1°
C10	C9	H9	120.0°	119.7°
C12	C13	C14	105.4°	107.9°
C12	C13	H13	127.3°	126.0°
C13	C12	N9	108.4°	108.0°
C13	C12	N6	123.6°	126.0°
C14	C13	H13	127.3°	126.1°
C13	C14	N8	107.7°	107.9°
C13	C14	H14	126.2°	126.1°
N8	C14	H14	126.1°	126.0°
C14	N8	N9	109.7°	108.0°
C14	N8	HN8	125.1°	126.0°
N8	N9	C12	108.7°	108.2°
N9	N8	HN8	125.1°	126.0°
N9	C12	N6	128.0°	126.0°
C12	N6	HN6	115.9°	120.0°
N4	C2	N2	122.1°	120.0°
C2	N2	C1	120.4°	119.8°
N2	C1	N7	121.0°	120.1°
C3	C11	H11	109.5°	109.5°
C3	C11	H11A	109.5°	109.5°
C3	C11	H11B	109.5°	109.4°
H11	C11	H11A	109.5°	109.5°
H11	C11	H11B	109.5°	109.5°
H11A	C11	H11B	109.4°	109.5°
C1	N7	HN7	109.5°	120.0°
C1	N7	HN7A	109.5°	120.0°
HN7	N7	HN7A	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	N1	C3	N3	0.2°	0.0°
N1	C1	N2	C2	0.2°	0.1°
N1	C1	N2	N7	179.8°	179.9°
C1	N1	C3	C11	179.7°	180.0°
N1	C1	N7	HN7	0.0°	180.0°
N1	C1	N7	HN7A	120.0°	0.1°
N1	C3	N3	C2	0.1°	0.0°
N1	C3	N3	C11	179.9°	180.0°
C3	N1	C1	N2	0.4°	0.1°
N1	C3	C11	H11	0.0°	89.9°
N1	C3	C11	H11A	120.0°	30.0°
N1	C3	C11	H11B	120.0°	150.0°
C3	N1	C1	N7	179.9°	180.0°
N3	C2	N4	C4	159.5°	180.0°
N3	C2	N4	C6	20.4°	0.0°
N3	C2	N4	N2	180.0°	180.0°
N3	C2	N2	C1	0.1°	0.1°
C2	N3	C3	C11	180.0°	180.0°
C3	N3	C2	N4	179.8°	180.0°
C3	N3	C2	N2	0.3°	0.0°
N3	C3	C11	H11	179.9°	90.0°
N3	C3	C11	H11A	60.1°	150.0°
N3	C3	C11	H11B	59.9°	30.0°
C5	C4	C7	N4	180.0°	179.7°
C4	C5	C10	N5	179.5°	179.9°
C4	C5	N5	C6	0.1°	0.0°
C5	C4	N4	C6	0.1°	0.4°
C5	C4	C7	C8	0.1°	0.3°
C5	C4	C7	H7	179.9°	179.7°
C4	C5	C10	C9	0.3°	0.6°
C4	C5	C10	H10	179.7°	180.0°
C5	C4	N4	C2	180.0°	179.7°
C7	C4	C5	C10	0.4°	0.0°
C7	C4	C5	N5	180.0°	180.0°
C7	C4	N4	C6	179.9°	179.9°
C4	C7	C8	H7	180.0°	179.9°
C4	C7	C8	C9	0.1°	0.0°
C4	C7	C8	H8	179.9°	180.0°
C7	C4	N4	C2	0.0°	0.0°
N4	C4	C5	C10	179.6°	179.8°
N4	C4	C5	N5	0.0°	0.2°
C4	N4	C6	N5	0.2°	0.4°
C4	N4	C6	N6	179.9°	180.0°
C4	N4	C6	C2	179.9°	180.0°
N4	C4	C7	C8	179.8°	180.0°
N4	C4	C7	H7	0.1°	0.1°
C4	N4	C2	N2	20.5°	0.0°
C10	C5	N5	C6	179.5°	180.0°
C5	C10	C9	C8	0.1°	1.0°
C5	C10	C9	H10	180.0°	179.4°
C5	C10	C9	H9	179.9°	180.0°
C5	N5	C6	N6	179.9°	179.8°
C5	N5	C6	N4	0.2°	0.2°
N5	C5	C10	C9	179.9°	179.3°
N5	C5	C10	H10	0.1°	0.1°
N5	C6	N6	N4	179.8°	179.6°
N5	C6	N6	C12	9.5°	0.5°
N5	C6	N6	HN6	170.5°	179.6°
N5	C6	N4	C2	179.9°	179.7°
C6	N6	C12	C13	163.3°	0.4°
C6	N6	C12	N9	18.0°	180.0°
C6	N6	C12	HN6	180.0°	179.9°
N6	C6	N4	C2	0.0°	0.1°
N4	C6	N6	C12	170.7°	180.0°
N4	C6	N6	HN6	9.3°	0.1°
C6	N4	C2	N2	159.6°	179.9°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.7°
C7	C8	C9	H9	179.9°	179.7°
H7	C7	C8	C9	179.9°	179.9°
H7	C7	C8	H8	0.1°	0.0°
C8	C9	C10	H9	180.0°	179.0°
C8	C9	C10	H10	179.9°	179.6°
H8	C8	C9	C10	179.9°	179.3°
H8	C8	C9	H9	0.1°	0.4°
H10	C10	C9	H9	0.1°	0.6°
C12	C13	C14	H13	180.0°	179.7°
C12	C13	C14	N8	0.1°	0.2°
C12	C13	C14	H14	180.0°	179.8°
C13	C12	N9	N8	0.2°	0.4°
C13	C12	N9	N6	178.9°	179.7°
C13	C12	N6	HN6	16.7°	179.5°
C13	C14	N8	H14	180.0°	180.0°
C13	C14	N8	N9	0.1°	0.0°
C14	C13	C12	N9	0.2°	0.4°
C14	C13	C12	N6	179.1°	179.9°
C13	C14	N8	HN8	179.9°	180.0°
H13	C13	C14	N8	179.9°	179.9°
H13	C13	C14	H14	0.0°	0.1°
H13	C13	C12	N9	179.8°	179.9°
H13	C13	C12	N6	0.9°	0.2°
C14	N8	N9	HN8	180.0°	180.0°
C14	N8	N9	C12	0.2°	0.3°
H14	C14	N8	N9	179.9°	180.0°
H14	C14	N8	HN8	0.1°	0.0°
N8	N9	C12	N6	179.1°	179.9°
N9	C12	N6	HN6	162.0°	0.1°
C12	N9	N8	HN8	179.8°	179.8°
N4	C2	N2	C1	179.9°	180.0°
C2	N2	C1	N7	179.9°	180.0°
N2	C1	N7	HN7	179.8°	0.1°
N2	C1	N7	HN7A	60.2°	180.0°
C3	C11	H11	H11A	120.0°	120.0°
C3	C11	H11	H11B	120.0°	120.0°
C3	C11	H11A	H11B	120.0°	120.0°
H11	C11	H11A	H11B	120.0°	120.1°
C1	N7	HN7	HN7A	120.0°	179.9°

Definition date:	2011-01-13
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	3QAR