NUJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C4	sing	1.43Å	1.41Å
C4	C3	sing	1.54Å	1.53Å
C4	C5	sing	1.54Å	1.52Å
C3	C2	sing	1.54Å	1.54Å
C5	C2	sing	1.54Å	1.54Å
C1	N1	sing	1.47Å	1.47Å
C2	N1	sing	1.47Å	1.45Å
C9	C8	sing	1.51Å	1.50Å
C7	C8	doub	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.40Å	1.40Å	Aromatic
N1	C6	sing	1.39Å	1.41Å
C8	N2	sing	1.33Å	1.34Å	Aromatic
C6	N3	doub	1.33Å	1.35Å	Aromatic
N2	C10	doub	1.32Å	1.33Å	Aromatic
N3	C10	sing	1.32Å	1.34Å	Aromatic
C10	C11	sing	1.51Å	1.50Å
C4	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.09Å	1.10Å
C1	H6	sing	1.09Å	1.10Å
C1	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
C9	H14	sing	1.09Å	1.10Å
C9	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
O1	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C4	C3	118.4°	113.6°
O1	C4	C5	118.8°	113.6°
O1	C4	H1	110.7°	112.9°
C4	O1	H17	109.5°	114.0°
C3	C4	C5	89.1°	87.1°
C4	C3	C2	88.7°	87.1°
C3	C4	H1	109.0°	113.6°
C4	C3	H12	114.4°	113.6°
C4	C3	H13	114.4°	113.6°
C4	C5	C2	88.7°	87.1°
C5	C4	H1	109.0°	113.6°
C4	C5	H2	114.4°	113.6°
C4	C5	H3	114.4°	113.6°
C3	C2	C5	88.1°	87.1°
C3	C2	N1	118.4°	113.6°
C3	C2	H11	108.7°	113.7°
C2	C3	H12	114.4°	113.6°
C2	C3	H13	114.4°	113.5°
C5	C2	N1	121.1°	113.6°
C2	C5	H2	114.4°	113.6°
C2	C5	H3	114.4°	113.6°
C5	C2	H11	108.7°	113.6°
C1	N1	C2	121.4°	120.0°
C1	N1	C6	122.2°	120.0°
N1	C1	H5	109.5°	109.4°
N1	C1	H6	109.4°	109.4°
N1	C1	H7	109.5°	109.5°
C2	N1	C6	113.7°	120.0°
N1	C2	H11	109.8°	112.8°
C9	C8	C7	122.3°	120.4°
C9	C8	N2	117.0°	120.4°
C8	C9	H14	109.5°	109.5°
C8	C9	H15	109.5°	109.5°
C8	C9	H16	109.5°	109.5°
C8	C7	C6	117.8°	118.3°
C7	C8	N2	120.7°	119.2°
C8	C7	H4	121.1°	120.8°
C7	C6	N1	121.7°	120.5°
C7	C6	N3	120.7°	119.0°
C6	C7	H4	121.1°	120.8°
N1	C6	N3	117.5°	120.5°
C8	N2	C10	118.5°	121.0°
C6	N3	C10	117.6°	120.6°
N2	C10	N3	124.7°	121.9°
N2	C10	C11	117.7°	119.1°
N3	C10	C11	117.6°	119.0°
C10	C11	H8	109.5°	109.5°
C10	C11	H9	109.5°	109.5°
C10	C11	H10	109.5°	109.5°
H2	C5	H3	109.5°	112.9°
H5	C1	H6	109.5°	109.5°
H5	C1	H7	109.5°	109.5°
H6	C1	H7	109.5°	109.5°
H8	C11	H9	109.4°	109.5°
H8	C11	H10	109.5°	109.4°
H9	C11	H10	109.5°	109.5°
H12	C3	H13	109.5°	112.9°
H14	C9	H15	109.5°	109.5°
H14	C9	H16	109.5°	109.5°
H15	C9	H16	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C4	C3	C5	122.6°	114.5°
O1	C4	C3	H1	127.6°	130.9°
O1	C4	C5	H1	127.9°	130.9°
O1	C4	C3	C2	140.1°	139.9°
O1	C4	C5	C2	139.8°	140.0°
O1	C4	C5	H2	23.5°	25.4°
O1	C4	C5	H3	104.0°	105.5°
O1	C4	C3	H12	103.6°	105.5°
O1	C4	C3	H13	23.8°	25.5°
C3	C4	C5	H1	109.8°	114.5°
C4	C3	C2	H12	116.3°	114.6°
C4	C3	C2	H13	116.3°	114.5°
C3	C4	C5	C2	17.5°	25.4°
C4	C3	C2	N1	107.4°	89.1°
C3	C4	C5	H2	98.8°	89.1°
C3	C4	C5	H3	133.8°	139.9°
C4	C3	C2	H11	126.5°	140.0°
C4	C3	H12	H13	129.9°	131.3°
C3	C4	O1	H17	180.0°	180.0°
C4	C5	C2	H2	116.3°	114.6°
C4	C5	C2	H3	116.3°	114.6°
C4	C5	C2	N1	105.0°	89.1°
C4	C5	H2	H3	129.9°	131.3°
C4	C5	C2	H11	126.5°	140.1°
C5	C4	C3	H12	133.8°	140.0°
C5	C4	C3	H13	98.8°	89.1°
C5	C4	O1	H17	74.0°	82.5°
C3	C2	C5	N1	122.3°	114.5°
C3	C2	C5	H11	109.1°	114.7°
C3	C2	N1	C1	94.5°	37.8°
C3	C2	N1	H11	125.6°	131.3°
C3	C2	N1	C6	67.4°	142.5°
C2	C3	C4	H1	92.3°	89.1°
C3	C2	C5	H2	98.9°	89.1°
C3	C2	C5	H3	133.7°	140.0°
C2	C3	H12	H13	129.9°	131.2°
C5	C2	N1	C1	11.9°	59.7°
C5	C2	N1	H11	128.0°	131.2°
C5	C2	N1	C6	173.8°	120.0°
C2	C5	C4	H1	92.3°	89.1°
C2	C5	H2	H3	129.9°	131.2°
C5	C2	C3	H12	133.7°	140.0°
C5	C2	C3	H13	98.9°	89.1°
C1	N1	C2	C6	161.9°	179.7°
C1	N1	C6	C7	6.5°	4.9°
C1	N1	C6	N3	173.3°	175.0°
N1	C1	H5	H6	120.0°	120.0°
N1	C1	H5	H7	120.0°	120.0°
N1	C1	H6	H7	120.0°	120.0°
C1	N1	C2	H11	140.0°	169.1°
C2	N1	C6	C7	155.2°	175.3°
C2	N1	C6	N3	25.0°	4.7°
N1	C2	C5	H2	138.7°	156.3°
N1	C2	C5	H3	11.3°	25.4°
C2	N1	C1	H5	180.0°	89.7°
C2	N1	C1	H6	60.0°	30.3°
C2	N1	C1	H7	60.0°	150.3°
N1	C2	C3	H12	9.0°	25.4°
N1	C2	C3	H13	136.3°	156.3°
C9	C8	C7	N2	179.9°	180.0°
C9	C8	C7	C6	180.0°	180.0°
C9	C8	N2	C10	179.9°	180.0°
C9	C8	C7	H4	0.1°	0.0°
C8	C9	H14	H15	120.0°	120.0°
C8	C9	H14	H16	120.0°	120.0°
C8	C9	H15	H16	120.0°	120.0°
C8	C7	C6	H4	180.0°	180.0°
C8	C7	C6	N1	179.9°	180.0°
C8	C7	C6	N3	0.1°	0.1°
C7	C8	N2	C10	0.1°	0.0°
C7	C8	C9	H14	179.9°	90.0°
C7	C8	C9	H15	59.9°	149.9°
C7	C8	C9	H16	60.1°	30.0°
C7	C6	N1	N3	179.8°	179.9°
C6	C7	C8	N2	0.1°	0.1°
C7	C6	N3	C10	0.2°	0.0°
N1	C6	N3	C10	180.0°	180.0°
N1	C6	C7	H4	0.1°	0.0°
C6	N1	C1	H5	19.7°	90.0°
C6	N1	C1	H6	139.7°	150.0°
C6	N1	C1	H7	100.3°	30.0°
C6	N1	C2	H11	58.2°	11.2°
C8	N2	C10	N3	0.1°	0.0°
C8	N2	C10	C11	179.9°	180.0°
N2	C8	C7	H4	179.9°	180.0°
N2	C8	C9	H14	0.0°	90.0°
N2	C8	C9	H15	120.0°	30.0°
N2	C8	C9	H16	120.0°	150.0°
C6	N3	C10	N2	0.1°	0.0°
C6	N3	C10	C11	180.0°	180.0°
N3	C6	C7	H4	179.9°	180.0°
N2	C10	N3	C11	179.8°	179.9°
N2	C10	C11	H8	0.0°	90.0°
N2	C10	C11	H9	120.0°	30.0°
N2	C10	C11	H10	120.0°	150.1°
N3	C10	C11	H8	179.9°	90.0°
N3	C10	C11	H9	60.2°	150.0°
N3	C10	C11	H10	59.8°	30.0°
C10	C11	H8	H9	120.0°	120.0°
C10	C11	H8	H10	120.0°	120.0°
C10	C11	H9	H10	120.0°	120.0°
H1	C4	C5	H2	151.4°	156.3°
H1	C4	C5	H3	24.0°	25.4°
H1	C4	C3	H12	24.0°	25.4°
H1	C4	C3	H13	151.4°	156.4°
H1	C4	O1	H17	53.2°	48.7°
H2	C5	C2	H11	10.2°	25.5°
H3	C5	C2	H11	117.2°	105.4°
H5	C1	H6	H7	120.0°	120.0°
H8	C11	H9	H10	120.0°	119.9°
H11	C2	C3	H12	117.2°	105.4°
H11	C2	C3	H13	10.2°	25.5°
H14	C9	H15	H16	120.0°	120.0°

Release date:	2019-08-07
Definition date:	2019-05-28
Last modified:	2019-08-02
Release status:	REL
Processing site:	RCSB
Derived from:	5QQZ