MHR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C3	doub	1.38Å	1.40Å	Aromatic
C2	C1	sing	1.39Å	1.40Å	Aromatic
C3	N1	sing	1.32Å	1.34Å	Aromatic
C1	C10	doub	1.40Å	1.49Å	Aromatic
C1	O1	sing	1.36Å	1.37Å
C11	C14	sing	1.40Å	1.39Å	Aromatic
C11	N5	doub	1.33Å	1.36Å	Aromatic
C11	C9	sing	1.48Å	1.51Å	Aromatic
N6	C12	sing	1.38Å	1.35Å
C12	N7	doub	1.33Å	1.35Å	Aromatic
C12	N5	sing	1.32Å	1.35Å	Aromatic
N7	C13	sing	1.32Å	1.34Å	Aromatic
C13	C14	doub	1.38Å	1.39Å	Aromatic
C9	C8	doub	1.36Å	1.51Å	Aromatic
C9	C10	sing	1.47Å	1.45Å	Aromatic
C8	N2	sing	1.36Å	1.36Å	Aromatic
N2	C4	sing	1.38Å	1.36Å	Aromatic
C4	N1	doub	1.33Å	1.35Å	Aromatic
C4	C10	sing	1.40Å	1.47Å	Aromatic
O1	C15	sing	1.43Å	1.43Å
C15	C16	sing	1.53Å	1.52Å
C16	C17	sing	1.53Å	1.52Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
N6	HN6	sing	0.97Å	1.00Å
N6	HN6A	sing	0.97Å	1.00Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
N2	HN2	sing	0.97Å	1.00Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H16A	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C17	H17B	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	C2	C1	121.9°	119.3°
C2	C3	N1	123.4°	121.6°
C3	C2	H2	119.1°	120.3°
C2	C3	H3	118.3°	119.2°
C2	C1	C10	115.9°	118.0°
C2	C1	O1	120.0°	121.0°
C1	C2	H2	119.1°	120.4°
C3	N1	C4	119.2°	121.9°
N1	C3	H3	118.3°	119.3°
C10	C1	O1	124.0°	121.0°
C1	C10	C9	135.0°	134.3°
C1	C10	C4	117.2°	119.5°
C1	O1	C15	118.8°	117.0°
C14	C11	N5	119.4°	118.9°
C14	C11	C9	118.8°	120.5°
C11	C14	C13	118.7°	118.4°
C11	C14	H14	120.7°	120.7°
N5	C11	C9	121.5°	120.6°
C11	N5	C12	120.6°	120.6°
C11	C9	C8	115.5°	126.8°
C11	C9	C10	132.4°	126.7°
N6	C12	N7	120.1°	119.2°
N6	C12	N5	119.7°	119.2°
C12	N6	HN6	109.5°	120.0°
C12	N6	HN6A	109.5°	120.0°
N7	C12	N5	120.2°	121.7°
C12	N7	C13	121.4°	121.0°
N7	C13	C14	119.6°	119.3°
N7	C13	H13	120.2°	120.3°
C14	C13	H13	120.2°	120.3°
C13	C14	H14	120.6°	120.8°
C8	C9	C10	103.5°	106.5°
C9	C8	N2	108.9°	109.7°
C9	C8	H8	125.6°	125.1°
C9	C10	C4	107.1°	106.2°
C8	N2	C4	111.0°	110.4°
N2	C8	H8	125.6°	125.2°
C8	N2	HN2	124.5°	124.8°
N2	C4	N1	128.6°	133.0°
N2	C4	C10	109.0°	107.2°
C4	N2	HN2	124.5°	124.8°
N1	C4	C10	122.4°	119.8°
O1	C15	C16	110.5°	109.5°
O1	C15	H15	109.1°	109.5°
O1	C15	H15A	108.9°	109.5°
C15	C16	C17	110.4°	109.5°
C16	C15	H15	109.1°	109.4°
C16	C15	H15A	108.9°	109.5°
C15	C16	H16	109.2°	109.5°
C15	C16	H16A	109.0°	109.5°
C17	C16	H16	109.2°	109.4°
C17	C16	H16A	109.0°	109.5°
C16	C17	H17	109.5°	109.5°
C16	C17	H17A	109.4°	109.5°
C16	C17	H17B	109.5°	109.5°
HN6	N6	HN6A	109.4°	120.0°
H15	C15	H15A	110.3°	109.5°
H16	C16	H16A	110.1°	109.4°
H17	C17	H17A	109.5°	109.5°
H17	C17	H17B	109.5°	109.4°
H17A	C17	H17B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	C2	C1	H2	180.0°	179.8°
C2	C3	N1	H3	180.0°	180.0°
C3	C2	C1	C10	2.8°	0.0°
C3	C2	C1	O1	179.5°	180.0°
C2	C3	N1	C4	0.8°	0.0°
C1	C2	C3	N1	0.1°	0.0°
C2	C1	C10	O1	176.5°	180.0°
C2	C1	C10	C9	173.3°	180.0°
C2	C1	C10	C4	4.4°	0.0°
C2	C1	O1	C15	61.1°	0.0°
C1	C2	C3	H3	179.8°	180.0°
C3	N1	C4	N2	179.9°	180.0°
C3	N1	C4	C10	1.2°	0.0°
N1	C3	C2	H2	179.9°	179.8°
C1	C10	C9	C11	38.3°	0.0°
C1	C10	C9	C8	176.9°	180.0°
C1	C10	C9	C4	169.7°	180.0°
C1	C10	C4	N2	177.2°	180.0°
C1	C10	C4	N1	3.8°	0.0°
C10	C1	O1	C15	115.3°	180.0°
C10	C1	C2	H2	177.2°	179.8°
O1	C1	C10	C9	10.1°	0.0°
O1	C1	C10	C4	179.0°	180.0°
C1	O1	C15	C16	174.8°	180.0°
O1	C1	C2	H2	0.5°	0.2°
C1	O1	C15	H15	65.2°	60.1°
C1	O1	C15	H15A	55.2°	60.0°
C14	C11	N5	C9	173.7°	179.8°
C14	C11	N5	C12	2.7°	0.1°
C11	C14	C13	N7	1.7°	0.1°
C11	C14	C13	H14	180.0°	180.0°
C14	C11	C9	C8	166.7°	0.0°
C14	C11	C9	C10	51.6°	180.0°
C11	C14	C13	H13	178.3°	180.0°
C11	N5	C12	N6	178.9°	180.0°
C11	N5	C12	N7	1.1°	0.1°
N5	C11	C14	C13	3.0°	0.0°
N5	C11	C9	C8	7.0°	179.8°
N5	C11	C9	C10	134.7°	0.3°
N5	C11	C14	H14	177.0°	180.0°
C9	C11	N5	C12	176.4°	179.7°
C9	C11	C14	C13	176.9°	179.7°
C11	C9	C8	C10	151.9°	180.0°
C11	C9	C8	N2	158.8°	180.0°
C11	C9	C10	C4	152.0°	180.0°
C9	C11	C14	H14	3.1°	0.3°
C11	C9	C8	H8	21.2°	0.0°
N6	C12	N7	N5	180.0°	179.9°
N6	C12	N7	C13	179.8°	180.0°
C12	N6	HN6	HN6A	120.0°	180.0°
C12	N7	C13	C14	0.1°	0.1°
N7	C12	N6	HN6	162.5°	0.0°
N7	C12	N6	HN6A	77.5°	180.0°
C12	N7	C13	H13	179.9°	180.0°
N5	C12	N7	C13	0.2°	0.2°
N5	C12	N6	HN6	17.5°	179.9°
N5	C12	N6	HN6A	102.4°	0.1°
N7	C13	C14	H13	180.0°	179.9°
N7	C13	C14	H14	178.3°	179.9°
C9	C8	N2	H8	180.0°	180.0°
C9	C8	N2	C4	3.8°	0.0°
C8	C9	C10	C4	7.2°	0.0°
C9	C8	N2	HN2	176.2°	180.0°
C10	C9	C8	N2	6.9°	0.0°
C9	C10	C4	N2	5.4°	0.0°
C9	C10	C4	N1	175.7°	180.0°
C10	C9	C8	H8	173.1°	180.0°
C8	N2	C4	HN2	180.0°	180.0°
C8	N2	C4	N1	179.8°	180.0°
C8	N2	C4	C10	0.9°	0.0°
N2	C4	N1	C10	178.7°	180.0°
C4	N2	C8	H8	176.2°	180.0°
C4	N1	C3	H3	179.2°	180.0°
N1	C4	N2	HN2	0.3°	0.0°
C10	C4	N2	HN2	179.1°	180.0°
O1	C15	C16	H15	120.0°	120.0°
O1	C15	C16	H15A	119.6°	120.0°
O1	C15	C16	C17	125.3°	180.0°
O1	C15	H15	H15A	119.6°	120.1°
O1	C15	C16	H16	5.3°	60.0°
O1	C15	C16	H16A	115.0°	59.9°
C15	C16	C17	H16	120.0°	120.0°
C15	C16	C17	H16A	119.6°	120.1°
C16	C15	H15	H15A	119.6°	120.0°
C15	C16	H16	H16A	119.6°	120.0°
C15	C16	C17	H17	7.4°	60.1°
C15	C16	C17	H17A	127.4°	60.0°
C15	C16	C17	H17B	112.6°	180.0°
C17	C16	C15	H15	114.7°	60.0°
C17	C16	C15	H15A	5.7°	60.0°
C17	C16	H16	H16A	119.6°	120.0°
C16	C17	H17	H17A	120.0°	120.1°
C16	C17	H17	H17B	120.0°	120.0°
C16	C17	H17A	H17B	120.0°	120.0°
H2	C2	C3	H3	0.2°	0.3°
H13	C13	C14	H14	1.7°	0.0°
H8	C8	N2	HN2	3.8°	0.0°
H15	C15	C16	H16	125.3°	180.0°
H15	C15	C16	H16A	5.0°	60.0°
H15A	C15	C16	H16	114.3°	60.0°
H15A	C15	C16	H16A	125.4°	180.0°
H16	C16	C17	H17	112.6°	180.0°
H16	C16	C17	H17A	7.4°	60.0°
H16	C16	C17	H17B	127.4°	60.0°
H16A	C16	C17	H17	127.0°	60.0°
H16A	C16	C17	H17A	113.0°	180.0°
H16A	C16	C17	H17B	7.0°	60.0°
H17	C17	H17A	H17B	120.0°	119.9°

Definition date:	2007-12-04
Last modified:	2011-06-04
Release status:	REL
Processing site:	PDBJ
Derived from:	3BHU