0JJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C9	sing	1.51Å	1.53Å
C10	N6	sing	1.47Å	1.48Å
N5	C9	doub	1.31Å	1.34Å	Aromatic
N5	N4	sing	1.29Å	1.24Å	Aromatic
C9	N3	sing	1.35Å	1.39Å	Aromatic
N6	C11	sing	1.39Å	1.34Å
N4	C8	doub	1.32Å	1.33Å	Aromatic
C11	C12	doub	1.39Å	1.40Å	Aromatic
C11	C14	sing	1.42Å	1.39Å	Aromatic
C12	C13	sing	1.39Å	1.40Å	Aromatic
N3	N1	sing	1.40Å	1.24Å	Aromatic
N3	C8	sing	1.37Å	1.39Å	Aromatic
N1	C3	doub	1.32Å	1.35Å	Aromatic
C8	C2	sing	1.41Å	1.39Å	Aromatic
C14	N8	doub	1.33Å	1.34Å	Aromatic
C14	C15	sing	1.42Å	1.40Å	Aromatic
N8	C18	sing	1.31Å	1.33Å	Aromatic
C13	N7	doub	1.31Å	1.33Å	Aromatic
S1	C4	sing	1.77Å	1.69Å	Aromatic
S1	N2	sing	1.70Å	1.66Å	Aromatic
C3	C4	sing	1.48Å	1.39Å
C3	C1	sing	1.41Å	1.40Å	Aromatic
C2	C1	doub	1.36Å	1.39Å	Aromatic
C18	C17	doub	1.40Å	1.40Å	Aromatic
N7	C15	sing	1.34Å	1.35Å	Aromatic
C15	C16	doub	1.41Å	1.40Å	Aromatic
C4	C6	doub	1.38Å	1.34Å	Aromatic
N2	C5	doub	1.30Å	1.34Å	Aromatic
C17	C16	sing	1.38Å	1.40Å	Aromatic
C17	O1	sing	1.36Å	1.37Å
C6	C5	sing	1.37Å	1.35Å	Aromatic
C5	C7	sing	1.51Å	1.53Å
O1	C19	sing	1.43Å	1.44Å
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.08Å	1.08Å
C1	H5	sing	1.08Å	1.08Å
C2	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
N6	H9	sing	0.97Å	1.00Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C18	H13	sing	1.08Å	1.08Å
C19	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å
C19	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C10	N6	110.9°	109.5°
C10	C9	N5	128.7°	126.2°
C10	C9	N3	123.4°	126.1°
C9	C10	H7	109.1°	109.5°
C9	C10	H8	109.1°	109.5°
C10	N6	C11	123.4°	120.0°
N6	C10	H7	109.1°	109.5°
N6	C10	H8	109.1°	109.5°
C10	N6	H9	105.9°	120.0°
C9	N5	N4	110.0°	110.3°
N5	C9	N3	107.9°	107.7°
N5	N4	C8	111.5°	109.3°
C9	N3	N1	134.3°	133.9°
C9	N3	C8	103.5°	106.0°
N6	C11	C12	122.5°	121.0°
N6	C11	C14	119.1°	121.0°
C11	N6	H9	105.9°	120.0°
N4	C8	N3	107.1°	106.9°
N4	C8	C2	133.4°	133.7°
C12	C11	C14	118.3°	118.0°
C11	C12	C13	119.2°	119.8°
C11	C12	H10	120.4°	120.1°
C11	C14	N8	119.8°	121.0°
C11	C14	C15	119.9°	118.6°
C12	C13	N7	121.0°	121.8°
C13	C12	H10	120.4°	120.2°
C12	C13	H11	119.5°	119.1°
N1	N3	C8	122.2°	120.2°
N3	N1	C3	122.0°	120.4°
N3	C8	C2	119.5°	119.4°
N1	C3	C4	119.4°	119.6°
N1	C3	C1	120.3°	120.8°
C8	C2	C1	117.4°	119.2°
C8	C2	H6	121.3°	120.4°
N8	C14	C15	120.3°	120.4°
C14	N8	C18	121.4°	121.6°
C14	C15	N7	120.1°	120.3°
C14	C15	C16	119.3°	118.7°
N8	C18	C17	121.5°	121.5°
N8	C18	H13	119.3°	119.3°
C13	N7	C15	121.4°	121.6°
N7	C13	H11	119.5°	119.2°
C4	S1	N2	95.8°	95.2°
S1	C4	C3	122.8°	127.8°
S1	C4	C6	107.3°	104.4°
S1	N2	C5	106.6°	107.6°
C4	C3	C1	120.3°	119.6°
C3	C4	C6	129.9°	127.8°
C3	C1	C2	118.6°	120.1°
C3	C1	H5	120.7°	120.0°
C2	C1	H5	120.7°	119.9°
C1	C2	H6	121.3°	120.4°
C18	C17	C16	118.6°	119.7°
C18	C17	O1	118.0°	120.1°
C17	C18	H13	119.2°	119.2°
N7	C15	C16	120.6°	121.0°
C15	C16	C17	118.9°	118.2°
C15	C16	H12	120.5°	120.9°
C4	C6	C5	113.6°	114.3°
C4	C6	H4	123.2°	122.9°
N2	C5	C6	116.7°	118.5°
N2	C5	C7	121.2°	120.7°
C16	C17	O1	123.5°	120.2°
C17	C16	H12	120.6°	120.9°
C17	O1	C19	117.3°	117.0°
C6	C5	C7	122.1°	120.8°
C5	C6	H4	123.2°	122.8°
C5	C7	H1	109.5°	109.5°
C5	C7	H2	109.5°	109.4°
C5	C7	H3	109.5°	109.5°
O1	C19	H14	109.5°	109.5°
O1	C19	H15	109.4°	109.5°
O1	C19	H16	109.5°	109.5°
H1	C7	H2	109.4°	109.5°
H1	C7	H3	109.5°	109.5°
H2	C7	H3	109.5°	109.4°
H7	C10	H8	109.5°	109.5°
H14	C19	H15	109.5°	109.4°
H14	C19	H16	109.5°	109.5°
H15	C19	H16	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C10	N6	H7	120.2°	120.0°
C9	C10	N6	H8	120.2°	120.0°
C10	C9	N5	N3	179.8°	179.9°
C10	C9	N5	N4	179.9°	180.0°
C9	C10	N6	C11	79.6°	180.0°
C10	C9	N3	N1	0.1°	0.1°
C10	C9	N3	C8	180.0°	180.0°
C9	C10	H7	H8	119.4°	120.0°
C9	C10	N6	H9	42.3°	0.0°
N6	C10	C9	N5	135.7°	89.9°
N6	C10	C9	N3	44.1°	89.9°
C10	N6	C11	H9	121.9°	180.0°
C10	N6	C11	C12	5.3°	0.0°
C10	N6	C11	C14	174.9°	179.7°
N6	C10	H7	H8	119.3°	120.0°
C9	N5	N4	C8	0.0°	0.1°
N5	C9	N3	N1	179.9°	180.0°
N5	C9	N3	C8	0.2°	0.1°
N5	C9	C10	H7	104.1°	150.1°
N5	C9	C10	H8	15.5°	30.1°
N4	N5	C9	N3	0.2°	0.1°
N5	N4	C8	N3	0.1°	0.0°
N5	N4	C8	C2	179.9°	179.6°
C9	N3	C8	N4	0.2°	0.0°
C9	N3	N1	C8	179.9°	179.9°
C9	N3	N1	C3	179.8°	180.0°
C9	N3	C8	C2	180.0°	179.7°
N3	C9	C10	H7	76.1°	30.1°
N3	C9	C10	H8	164.3°	150.1°
N6	C11	C12	C14	179.8°	179.7°
N6	C11	C12	C13	179.9°	180.0°
N6	C11	C14	N8	0.3°	0.1°
N6	C11	C14	C15	179.9°	179.7°
C11	N6	C10	H7	160.1°	60.0°
C11	N6	C10	H8	40.6°	60.0°
N6	C11	C12	H10	0.2°	0.0°
N4	C8	N3	N1	179.9°	180.0°
N4	C8	N3	C2	179.8°	179.7°
N4	C8	C2	C1	179.7°	179.9°
N4	C8	C2	H6	0.3°	0.1°
C11	C12	C13	H10	180.0°	179.9°
C12	C11	C14	N8	179.9°	179.8°
C12	C11	C14	C15	0.1°	0.6°
C11	C12	C13	N7	0.3°	0.0°
C12	C11	N6	H9	127.2°	180.0°
C11	C12	C13	H11	179.7°	180.0°
C14	C11	C12	C13	0.4°	0.3°
C11	C14	N8	C15	179.8°	179.6°
C11	C14	N8	C18	179.8°	180.0°
C11	C14	C15	N7	0.2°	0.6°
C11	C14	C15	C16	179.6°	179.7°
C14	C11	N6	H9	53.0°	0.3°
C14	C11	C12	H10	179.6°	179.8°
C12	C13	N7	H11	180.0°	180.0°
C12	C13	N7	C15	0.0°	0.0°
N1	N3	C8	C2	0.1°	0.3°
N3	N1	C3	C4	179.2°	180.0°
N3	N1	C3	C1	0.5°	0.2°
C8	N3	N1	C3	0.4°	0.1°
N3	C8	C2	C1	0.0°	0.3°
N3	C8	C2	H6	180.0°	179.8°
N1	C3	C4	S1	5.8°	179.7°
N1	C3	C4	C1	178.7°	179.7°
N1	C3	C1	C2	0.4°	0.3°
N1	C3	C4	C6	172.3°	0.3°
N1	C3	C1	H5	179.6°	179.8°
C8	C2	C1	C3	0.2°	0.0°
C8	C2	C1	H6	180.0°	180.0°
C8	C2	C1	H5	179.8°	180.0°
C14	N8	C18	C17	0.1°	0.8°
N8	C14	C15	N7	179.6°	179.8°
N8	C14	C15	C16	0.1°	0.0°
C14	N8	C18	H13	179.9°	179.9°
C15	C14	N8	C18	0.0°	0.3°
C14	C15	N7	C13	0.3°	0.3°
C14	C15	N7	C16	179.4°	179.8°
C14	C15	C16	C17	0.2°	0.3°
C14	C15	C16	H12	179.8°	179.7°
N8	C18	C17	H13	180.0°	179.2°
N8	C18	C17	C16	0.0°	1.0°
N8	C18	C17	O1	179.6°	180.0°
C13	N7	C15	C16	179.7°	180.0°
N7	C13	C12	H10	179.6°	180.0°
S1	C4	C3	C6	178.1°	180.0°
S1	C4	C3	C1	175.5°	0.0°
C4	S1	N2	C5	0.6°	0.1°
S1	C4	C6	C5	0.3°	0.1°
S1	C4	C6	H4	179.7°	179.9°
N2	S1	C4	C3	179.0°	180.0°
N2	S1	C4	C6	0.5°	0.0°
S1	N2	C5	C6	0.5°	0.3°
S1	N2	C5	C7	180.0°	180.0°
C4	C3	C1	C2	179.1°	180.0°
C3	C4	C6	C5	178.7°	179.9°
C3	C4	C6	H4	1.3°	0.1°
C4	C3	C1	H5	0.9°	0.1°
C3	C1	C2	H5	180.0°	179.9°
C1	C3	C4	C6	6.4°	180.0°
C3	C1	C2	H6	179.9°	180.0°
C18	C17	C16	C15	0.2°	0.7°
C18	C17	C16	O1	179.6°	178.9°
C18	C17	O1	C19	160.4°	0.0°
C18	C17	C16	H12	179.8°	179.3°
N7	C15	C16	C17	179.7°	180.0°
C15	N7	C13	H11	180.0°	180.0°
N7	C15	C16	H12	0.3°	0.0°
C15	C16	C17	H12	180.0°	180.0°
C15	C16	C17	O1	179.5°	179.7°
C4	C6	C5	N2	0.2°	0.3°
C4	C6	C5	H4	180.0°	180.0°
C4	C6	C5	C7	179.6°	180.0°
N2	C5	C6	C7	179.5°	179.8°
N2	C5	C7	H1	0.0°	90.2°
N2	C5	C7	H2	120.0°	29.8°
N2	C5	C7	H3	120.0°	149.7°
N2	C5	C6	H4	179.9°	179.8°
C16	C17	O1	C19	20.0°	178.9°
C16	C17	C18	H13	180.0°	179.7°
O1	C17	C16	H12	0.5°	0.3°
O1	C17	C18	H13	0.4°	0.8°
C17	O1	C19	H14	180.0°	60.0°
C17	O1	C19	H15	60.0°	60.0°
C17	O1	C19	H16	60.0°	180.0°
C6	C5	C7	H1	179.4°	90.0°
C6	C5	C7	H2	59.4°	150.0°
C6	C5	C7	H3	60.6°	30.0°
C5	C7	H1	H2	120.0°	120.0°
C5	C7	H1	H3	120.0°	120.0°
C5	C7	H2	H3	120.0°	119.9°
C7	C5	C6	H4	0.4°	0.0°
O1	C19	H14	H15	120.0°	120.0°
O1	C19	H14	H16	120.0°	120.0°
O1	C19	H15	H16	120.0°	120.0°
H1	C7	H2	H3	120.0°	120.1°
H5	C1	C2	H6	0.1°	0.0°
H7	C10	N6	H9	77.9°	120.0°
H8	C10	N6	H9	162.5°	120.0°
H10	C12	C13	H11	0.4°	0.1°
H14	C19	H15	H16	120.0°	120.0°

Definition date:	2012-01-23
Last modified:	2012-05-25
Release status:	REL
Processing site:	RCSB
Derived from:	4DEG