APT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C13	sing	1.51Å	1.55Å
C8	N4	sing	1.46Å	1.45Å
C8	H82	sing	1.09Å	1.12Å
C8	H81	sing	1.09Å	1.11Å
N9	C9	doub	1.33Å	1.31Å	Aromatic
N9	C14	sing	1.32Å	1.31Å	Aromatic
C9	N3	sing	1.34Å	1.32Å	Aromatic
C9	C12	sing	1.42Å	1.51Å	Aromatic
N3	C10	doub	1.32Å	1.31Å	Aromatic
N3	H3	sing	0.97Å	1.02Å
C10	N2	sing	1.38Å	1.27Å
C10	N1	sing	1.33Å	1.30Å	Aromatic
N2	H21	sing	0.97Å	1.02Å
N2	H22	sing	0.97Å	1.02Å
N1	C11	doub	1.32Å	1.32Å	Aromatic
C11	O6	sing	1.35Å	1.37Å
C11	C12	sing	1.42Å	1.47Å	Aromatic
O6	HO6	sing	0.97Å	0.95Å
C12	N7	doub	1.33Å	1.36Å	Aromatic
N7	C13	sing	1.32Å	1.37Å	Aromatic
C13	C14	doub	1.39Å	1.41Å	Aromatic
C14	H9	sing	1.08Å	1.10Å
N4	C6	sing	1.39Å	1.46Å
N4	HN4	sing	0.97Å	1.02Å
C1	C2	doub	1.37Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.36Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.40Å	1.38Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
C3	C7	sing	1.47Å	1.48Å
C4	C5	sing	1.37Å	1.41Å	Aromatic
C4	H4	sing	1.08Å	1.10Å
C5	C6	doub	1.39Å	1.42Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C7	O2	sing	1.35Å	1.25Å
C7	O3	doub	1.21Å	1.26Å
O2	HO2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C8	N4	116.9°	109.5°
C13	C8	H82	109.5°	109.4°
C13	C8	H81	109.5°	109.4°
C8	C13	N7	122.9°	119.7°
C8	C13	C14	117.5°	119.7°
N4	C8	H82	109.5°	109.5°
N4	C8	H81	109.5°	109.5°
C8	N4	C6	131.4°	120.0°
C8	N4	HN4	104.6°	120.0°
H82	C8	H81	100.6°	109.4°
C9	N9	C14	123.1°	119.6°
N9	C9	N3	124.2°	121.8°
N9	C9	C12	117.2°	119.5°
N9	C14	C13	121.7°	120.8°
N9	C14	H9	115.2°	119.6°
N3	C9	C12	118.6°	118.7°
C9	N3	C10	119.4°	120.5°
C9	N3	H3	120.5°	119.7°
C9	C12	C11	114.5°	118.2°
C9	C12	N7	119.6°	119.9°
C10	N3	H3	120.1°	119.8°
N3	C10	N2	115.3°	118.6°
N3	C10	N1	128.3°	122.8°
N2	C10	N1	116.4°	118.6°
C10	N2	H21	115.3°	120.0°
C10	N2	H22	110.1°	120.0°
C10	N1	C11	118.7°	121.4°
H21	N2	H22	110.1°	120.0°
N1	C11	O6	114.0°	120.8°
N1	C11	C12	120.5°	118.4°
O6	C11	C12	125.5°	120.8°
C11	O6	HO6	114.0°	106.8°
C11	C12	N7	125.9°	121.9°
C12	N7	C13	118.7°	119.6°
N7	C13	C14	119.6°	120.6°
C13	C14	H9	123.1°	119.6°
C6	N4	HN4	104.6°	120.0°
N4	C6	C1	115.0°	119.9°
N4	C6	C5	126.2°	120.0°
C2	C1	C6	121.0°	120.1°
C2	C1	H1	120.2°	120.0°
C1	C2	C3	122.0°	119.9°
C1	C2	H2	119.1°	120.1°
C6	C1	H1	118.8°	119.9°
C1	C6	C5	118.8°	120.1°
C3	C2	H2	118.9°	120.0°
C2	C3	C4	118.7°	119.9°
C2	C3	C7	117.9°	120.1°
C4	C3	C7	123.5°	120.1°
C3	C4	C5	119.4°	119.9°
C3	C4	H4	120.0°	120.1°
C3	C7	O2	120.7°	120.0°
C3	C7	O3	118.4°	120.0°
C5	C4	H4	120.6°	120.0°
C4	C5	C6	120.1°	120.1°
C4	C5	H5	119.6°	119.9°
C6	C5	H5	120.3°	120.0°
O2	C7	O3	121.0°	120.0°
C7	O2	HO2	120.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C8	N4	H82	125.3°	120.0°
C13	C8	N4	H81	125.3°	120.0°
C13	C8	H82	H81	115.3°	119.9°
C8	C13	C14	N9	178.9°	179.9°
C8	C13	N7	C12	178.5°	180.0°
C8	C13	N7	C14	179.2°	180.0°
C8	C13	C14	H9	1.1°	0.1°
C13	C8	N4	C6	62.6°	180.0°
C13	C8	N4	HN4	62.6°	0.1°
N4	C8	H82	H81	115.3°	120.0°
N4	C8	C13	N7	118.5°	85.0°
N4	C8	C13	C14	62.2°	95.0°
C8	N4	C6	HN4	125.2°	179.9°
C8	N4	C6	C1	172.4°	180.0°
C8	N4	C6	C5	6.6°	0.3°
H82	C8	C13	N7	116.2°	155.0°
H82	C8	C13	C14	63.0°	25.1°
H82	C8	N4	C6	62.6°	60.0°
H82	C8	N4	HN4	172.2°	119.9°
H81	C8	C13	N7	6.7°	35.1°
H81	C8	C13	C14	172.5°	145.0°
H81	C8	N4	C6	172.1°	60.0°
H81	C8	N4	HN4	62.7°	120.1°
N9	C9	N3	C12	179.3°	179.6°
N9	C9	N3	C10	178.9°	179.8°
N9	C9	N3	H3	1.1°	0.1°
N9	C9	C12	C11	179.9°	179.9°
N9	C9	C12	N7	0.4°	0.0°
C9	N9	C14	C13	0.4°	0.0°
C9	N9	C14	H9	179.6°	180.0°
C14	N9	C9	N3	178.6°	179.6°
C14	N9	C9	C12	0.7°	0.0°
N9	C14	C13	N7	0.4°	0.0°
N9	C14	C13	H9	180.0°	180.0°
C9	N3	C10	H3	180.0°	179.7°
C9	N3	C10	N2	178.7°	179.7°
C9	N3	C10	N1	0.9°	0.6°
N3	C9	C12	C11	0.5°	0.3°
N3	C9	C12	N7	179.0°	179.6°
C12	C9	N3	C10	0.4°	0.6°
C12	C9	N3	H3	179.6°	179.7°
C9	C12	C11	N1	1.0°	0.0°
C9	C12	C11	O6	179.6°	180.0°
C9	C12	C11	N7	179.4°	179.9°
C9	C12	N7	C13	0.3°	0.0°
N3	C10	N2	N1	179.7°	179.7°
N3	C10	N2	H21	180.0°	179.7°
N3	C10	N2	H22	54.7°	0.7°
N3	C10	N1	C11	0.3°	0.3°
H3	N3	C10	N2	1.3°	0.1°
H3	N3	C10	N1	179.1°	179.7°
C10	N2	H21	H22	125.3°	179.6°
N2	C10	N1	C11	179.3°	179.9°
N1	C10	N2	H21	0.3°	0.1°
N1	C10	N2	H22	125.7°	179.7°
C10	N1	C11	O6	179.8°	180.0°
C10	N1	C11	C12	0.7°	0.0°
N1	C11	O6	C12	179.4°	180.0°
N1	C11	O6	HO6	180.0°	90.0°
N1	C11	C12	N7	178.4°	180.0°
O6	C11	C12	N7	1.0°	0.1°
C12	C11	O6	HO6	0.6°	90.0°
C11	C12	N7	C13	179.1°	179.9°
C12	N7	C13	C14	0.7°	0.0°
N7	C13	C14	H9	179.6°	180.0°
N4	C6	C1	C2	178.5°	180.0°
N4	C6	C1	C5	179.0°	179.7°
N4	C6	C1	H1	1.5°	0.0°
N4	C6	C5	C4	178.5°	179.7°
N4	C6	C5	H5	1.4°	0.3°
HN4	N4	C6	C1	47.1°	0.1°
HN4	N4	C6	C5	131.8°	179.8°
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.6°	0.0°
C1	C2	C3	C7	179.2°	180.0°
C2	C1	C6	C5	0.5°	0.3°
C6	C1	C2	C3	0.1°	0.0°
C6	C1	C2	H2	179.9°	180.0°
C1	C6	C5	C4	0.4°	0.6°
C1	C6	C5	H5	179.7°	180.0°
H1	C1	C2	C3	180.0°	180.0°
H1	C1	C2	H2	0.1°	0.0°
H1	C1	C6	C5	179.5°	179.7°
C2	C3	C4	C7	179.8°	180.0°
C2	C3	C4	C5	0.7°	0.3°
C2	C3	C4	H4	179.3°	180.0°
C2	C3	C7	O2	179.9°	180.0°
C2	C3	C7	O3	0.0°	0.0°
H2	C2	C3	C4	179.5°	180.0°
H2	C2	C3	C7	0.7°	0.0°
C3	C4	C5	H4	180.0°	179.8°
C3	C4	C5	C6	0.3°	0.5°
C3	C4	C5	H5	179.7°	180.0°
C4	C3	C7	O2	0.1°	0.0°
C4	C3	C7	O3	179.8°	180.0°
C7	C3	C4	C5	179.0°	179.7°
C7	C3	C4	H4	0.9°	0.0°
C3	C7	O2	O3	179.9°	180.0°
C3	C7	O2	HO2	180.0°	180.0°
C4	C5	C6	H5	180.0°	179.5°
H4	C4	C5	C6	179.7°	179.7°
H4	C4	C5	H5	0.3°	0.2°
O3	C7	O2	HO2	0.1°	0.0°

Definition date:	1999-07-08
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	1QCJ