QEI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.55Å	1.55Å
C1	C3	sing	1.51Å	1.52Å
C1	N1	sing	1.47Å	1.50Å
C2	C4	sing	1.55Å	1.52Å
C2	O1	sing	1.43Å	1.43Å
C3	C5	doub	1.31Å	1.33Å
C4	C5	sing	1.51Å	1.51Å
C4	O2	sing	1.43Å	1.41Å
C6	N1	sing	1.47Å	1.52Å
C6	C7	sing	1.51Å	1.47Å
C9	C10	doub	1.40Å	1.45Å	Aromatic
C9	C11	sing	1.41Å	1.46Å
C9	C7	sing	1.46Å	1.45Å	Aromatic
C10	N2	sing	1.36Å	1.36Å	Aromatic
C10	N3	sing	1.34Å	1.35Å
C11	N4	sing	1.35Å	1.33Å
C11	O3	doub	1.22Å	1.21Å
C7	C8	doub	1.34Å	1.39Å	Aromatic
C8	N2	sing	1.37Å	1.34Å	Aromatic
N3	C12	doub	1.31Å	1.34Å
C12	N5	sing	1.37Å	1.36Å
C12	N4	sing	1.36Å	1.35Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
O1	HO1	sing	0.97Å	0.95Å
O2	HO2	sing	0.97Å	0.95Å
N1	HN1	sing	1.01Å	1.00Å
C8	H8	sing	1.08Å	1.08Å
N2	HN2	sing	0.97Å	1.00Å
N5	HN5	sing	0.97Å	1.00Å
N5	HN5A	sing	0.97Å	1.00Å
N4	HN4	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	101.7°	104.7°
C2	C1	N1	114.2°	110.4°
C1	C2	C4	107.0°	101.4°
C1	C2	O1	112.2°	111.1°
C2	C1	H1	110.6°	110.4°
C1	C2	H2	108.4°	111.0°
C3	C1	N1	106.4°	110.4°
C1	C3	C5	114.0°	111.1°
C3	C1	H1	118.0°	110.3°
C1	C3	H3	123.0°	124.4°
C1	N1	C6	126.9°	111.0°
N1	C1	H1	106.2°	110.4°
C1	N1	HN1	104.0°	111.0°
C4	C2	O1	106.6°	111.0°
C2	C4	C5	104.4°	104.7°
C2	C4	O2	108.7°	110.4°
C4	C2	H2	113.8°	111.0°
C2	C4	H4	113.5°	110.4°
O1	C2	H2	108.8°	110.9°
C2	O1	HO1	109.5°	114.1°
C3	C5	C4	110.4°	111.1°
C5	C3	H3	123.0°	124.5°
C3	C5	H5	124.8°	124.4°
C5	C4	O2	110.2°	110.4°
C5	C4	H4	112.1°	110.4°
C4	C5	H5	124.8°	124.5°
O2	C4	H4	108.0°	110.5°
C4	O2	HO2	109.5°	114.0°
N1	C6	C7	95.3°	109.5°
N1	C6	H6	114.5°	109.5°
N1	C6	H6A	117.3°	109.5°
C6	N1	HN1	104.0°	111.0°
C6	C7	C9	125.8°	126.6°
C6	C7	C8	125.6°	126.7°
C7	C6	H6	114.5°	109.5°
C7	C6	H6A	117.3°	109.4°
C10	C9	C11	118.6°	119.1°
C10	C9	C7	102.6°	106.3°
C9	C10	N2	109.2°	107.3°
C9	C10	N3	115.9°	119.1°
C11	C9	C7	138.8°	134.6°
C9	C11	N4	119.3°	118.3°
C9	C11	O3	120.7°	120.9°
C9	C7	C8	108.6°	106.7°
N2	C10	N3	134.8°	133.6°
C10	N2	C8	110.5°	110.1°
C10	N2	HN2	124.7°	125.0°
C10	N3	C12	123.7°	121.2°
N4	C11	O3	120.1°	120.8°
C11	N4	C12	120.6°	120.2°
C11	N4	HN4	119.7°	120.0°
C7	C8	N2	109.0°	109.6°
C7	C8	H8	125.5°	125.2°
N2	C8	H8	125.5°	125.2°
C8	N2	HN2	124.7°	124.9°
N3	C12	N5	112.3°	119.0°
N3	C12	N4	122.0°	122.1°
N5	C12	N4	119.5°	118.9°
C12	N5	HN5	108.9°	120.0°
C12	N5	HN5A	125.6°	120.0°
C12	N4	HN4	119.7°	119.9°
H6	C6	H6A	99.1°	109.4°
HN5	N5	HN5A	125.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	N1	119.8°	118.8°
C2	C1	C3	H1	121.1°	118.8°
C2	C1	N1	H1	122.2°	122.4°
C1	C2	C4	O1	120.2°	118.1°
C1	C2	C4	H2	119.8°	118.0°
C1	C2	O1	H2	120.0°	124.0°
C2	C1	C3	C5	5.0°	16.4°
C1	C2	C4	C5	16.0°	24.6°
C1	C2	C4	O2	133.6°	94.2°
C2	C1	N1	C6	156.2°	155.0°
C2	C1	C3	H3	174.9°	163.6°
C1	C2	C4	H4	106.3°	143.4°
C1	C2	O1	HO1	55.3°	180.0°
C2	C1	N1	HN1	36.2°	31.0°
C3	C1	N1	H1	126.5°	122.3°
C3	C1	C2	C4	12.9°	24.6°
C3	C1	C2	O1	103.7°	142.7°
C1	C3	C5	H3	180.0°	180.0°
C1	C3	C5	C4	5.2°	0.0°
C3	C1	N1	C6	92.5°	89.7°
C3	C1	C2	H2	136.1°	93.4°
C1	C3	C5	H5	174.8°	180.0°
C3	C1	N1	HN1	147.5°	146.4°
N1	C1	C2	C4	101.2°	143.4°
N1	C1	C2	O1	142.2°	98.5°
N1	C1	C3	C5	114.8°	135.3°
C1	N1	C6	HN1	120.0°	124.0°
C1	N1	C6	C7	135.4°	180.0°
N1	C1	C2	H2	22.0°	25.4°
N1	C1	C3	H3	65.2°	44.7°
C1	N1	C6	H6	15.4°	60.0°
C1	N1	C6	H6A	100.1°	60.0°
C4	C2	O1	H2	123.2°	123.9°
C2	C4	C5	C3	13.3°	16.4°
C2	C4	C5	O2	116.5°	118.8°
C2	C4	C5	H4	123.2°	118.8°
C2	C4	O2	H4	123.5°	122.4°
C4	C2	C1	H1	139.0°	94.2°
C2	C4	C5	H5	166.7°	163.6°
C4	C2	O1	HO1	61.6°	68.0°
C2	C4	O2	HO2	77.9°	180.0°
O1	C2	C4	C5	104.3°	142.7°
O1	C2	C4	O2	13.3°	23.9°
O1	C2	C1	H1	22.4°	23.9°
O1	C2	C4	H4	133.5°	98.5°
C3	C5	C4	H5	180.0°	179.9°
C3	C5	C4	O2	129.8°	102.3°
C5	C3	C1	H1	126.1°	102.4°
C3	C5	C4	H4	109.9°	135.3°
C5	C4	O2	H4	122.7°	122.4°
C5	C4	C2	H2	135.8°	93.4°
C4	C5	C3	H3	174.8°	180.0°
C5	C4	O2	HO2	168.3°	64.7°
O2	C4	C2	H2	106.6°	147.8°
O2	C4	C5	H5	50.1°	77.6°
N1	C6	C7	H6	120.0°	120.1°
N1	C6	C7	H6A	124.5°	120.0°
N1	C6	C7	C9	78.8°	80.0°
N1	C6	C7	C8	101.1°	100.0°
C6	N1	C1	H1	34.0°	32.6°
N1	C6	H6	H6A	125.7°	120.0°
C6	C7	C9	C10	180.0°	180.0°
C6	C7	C9	C11	0.1°	0.2°
C6	C7	C9	C8	179.9°	180.0°
C6	C7	C8	N2	180.0°	179.7°
C7	C6	H6	H6A	125.7°	120.0°
C7	C6	N1	HN1	104.6°	56.0°
C6	C7	C8	H8	0.0°	0.0°
C10	C9	C11	C7	179.9°	179.8°
C9	C10	N2	N3	180.0°	180.0°
C10	C9	C11	N4	0.3°	0.1°
C10	C9	C11	O3	179.9°	180.0°
C10	C9	C7	C8	0.0°	0.0°
C9	C10	N2	C8	0.0°	0.4°
C9	C10	N3	C12	0.3°	0.0°
C9	C10	N2	HN2	179.9°	179.9°
C11	C9	C10	N2	180.0°	180.0°
C11	C9	C10	N3	0.0°	0.1°
C9	C11	N4	O3	179.9°	179.9°
C11	C9	C7	C8	179.9°	179.7°
C9	C11	N4	C12	0.2°	0.0°
C9	C11	N4	HN4	179.8°	180.0°
C7	C9	C10	N2	0.0°	0.2°
C7	C9	C10	N3	179.9°	179.8°
C7	C9	C11	N4	179.9°	179.7°
C7	C9	C11	O3	0.0°	0.2°
C9	C7	C8	N2	0.0°	0.3°
C9	C7	C6	H6	161.2°	40.1°
C9	C7	C6	H6A	45.7°	160.0°
C9	C7	C8	H8	180.0°	180.0°
C10	N2	C8	C7	0.0°	0.5°
C10	N2	C8	HN2	180.0°	179.5°
N2	C10	N3	C12	179.7°	180.0°
C10	N2	C8	H8	180.0°	179.9°
N3	C10	N2	C8	179.9°	179.6°
C10	N3	C12	N5	151.7°	180.0°
C10	N3	C12	N4	0.4°	0.0°
N3	C10	N2	HN2	0.1°	0.0°
C11	N4	C12	N3	0.1°	0.0°
C11	N4	C12	N5	150.1°	180.0°
C11	N4	C12	HN4	180.0°	180.0°
O3	C11	N4	C12	179.9°	180.0°
O3	C11	N4	HN4	0.1°	0.1°
C7	C8	N2	H8	180.0°	179.7°
C8	C7	C6	H6	18.9°	139.9°
C8	C7	C6	H6A	134.4°	20.0°
C7	C8	N2	HN2	180.0°	180.0°
N3	C12	N5	N4	152.9°	180.0°
N3	C12	N5	HN5	180.0°	0.0°
N3	C12	N5	HN5A	0.0°	179.9°
N3	C12	N4	HN4	179.9°	180.0°
C12	N5	HN5	HN5A	180.0°	179.9°
N5	C12	N4	HN4	29.9°	0.0°
N4	C12	N5	HN5	27.1°	179.9°
N4	C12	N5	HN5A	152.8°	0.1°
H1	C1	C2	H2	97.8°	147.8°
H1	C1	C3	H3	53.9°	77.6°
H1	C1	N1	HN1	86.0°	91.4°
H2	C2	C4	H4	13.5°	25.4°
H2	C2	O1	HO1	175.2°	55.9°
H3	C3	C5	H5	5.2°	0.0°
H4	C4	C5	H5	70.1°	44.8°
H4	C4	O2	HO2	45.6°	57.7°
H6	C6	N1	HN1	135.4°	176.1°
H6A	C6	N1	HN1	19.9°	64.0°
H8	C8	N2	HN2	0.0°	0.3°

Definition date:	2007-12-13
Last modified:	2021-03-01
Release status:	REL
Processing site:	PDBJ
Derived from:	3BLO