499

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	N2	sing	1.29Å	1.40Å	Aromatic
N1	C	doub	1.31Å	1.30Å	Aromatic
N2	C1	doub	1.31Å	1.29Å	Aromatic
N	C	sing	1.38Å	1.33Å
C	O	sing	1.35Å	1.35Å	Aromatic
C1	O	sing	1.35Å	1.35Å	Aromatic
C1	C2	sing	1.48Å	1.42Å
C2	C3	doub	1.36Å	1.37Å	Aromatic
C2	C8	sing	1.47Å	1.45Å	Aromatic
C3	N3	sing	1.37Å	1.38Å	Aromatic
C8	C7	doub	1.39Å	1.39Å	Aromatic
C8	C4	sing	1.41Å	1.40Å	Aromatic
N3	C4	sing	1.38Å	1.37Å	Aromatic
C7	C6	sing	1.39Å	1.40Å	Aromatic
C4	N4	doub	1.33Å	1.34Å	Aromatic
C6	C5	doub	1.40Å	1.40Å	Aromatic
C6	C9	sing	1.48Å	1.49Å
N4	C5	sing	1.31Å	1.35Å	Aromatic
C10	C9	doub	1.35Å	1.37Å	Aromatic
C10	N5	sing	1.37Å	1.37Å	Aromatic
C9	C16	sing	1.47Å	1.46Å	Aromatic
N5	C11	sing	1.38Å	1.38Å	Aromatic
C16	C11	doub	1.41Å	1.41Å	Aromatic
C16	C15	sing	1.39Å	1.40Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
C15	C14	doub	1.37Å	1.39Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.39Å	1.39Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C12	H2	sing	1.08Å	1.08Å
C13	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
N	H6	sing	0.97Å	1.00Å
N	H7	sing	0.97Å	1.00Å
N3	H8	sing	0.97Å	1.00Å
C7	H9	sing	1.08Å	1.08Å
C5	H10	sing	1.08Å	1.08Å
N5	H11	sing	0.97Å	1.00Å
C10	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	N1	C	105.7°	109.5°
N1	N2	C1	106.2°	109.4°
N1	C	N	131.1°	126.3°
N1	C	O	112.7°	107.4°
N2	C1	O	113.0°	107.3°
N2	C1	C2	133.6°	126.3°
N	C	O	116.2°	126.3°
C	N	H6	109.5°	120.0°
C	N	H7	109.5°	120.0°
C	O	C1	102.4°	106.3°
O	C1	C2	113.3°	126.4°
C1	C2	C3	126.1°	126.7°
C1	C2	C8	127.5°	126.8°
C3	C2	C8	106.1°	106.5°
C2	C3	N3	110.1°	109.7°
C2	C3	H1	124.9°	125.2°
C2	C8	C7	136.5°	134.1°
C2	C8	C4	106.4°	106.2°
C3	N3	C4	108.5°	110.4°
N3	C3	H1	125.0°	125.1°
C3	N3	H8	125.8°	124.8°
C7	C8	C4	117.0°	119.7°
C8	C7	C6	119.4°	118.0°
C8	C7	H9	120.3°	121.0°
C8	C4	N3	108.8°	107.2°
C8	C4	N4	125.8°	120.0°
N3	C4	N4	125.4°	132.8°
C4	N3	H8	125.7°	124.8°
C7	C6	C5	118.0°	119.1°
C7	C6	C9	120.1°	120.5°
C6	C7	H9	120.3°	121.1°
C4	N4	C5	115.2°	121.9°
C5	C6	C9	121.9°	120.5°
C6	C5	N4	124.6°	121.3°
C6	C5	H10	117.7°	119.3°
C6	C9	C10	125.4°	126.7°
C6	C9	C16	128.7°	126.6°
N4	C5	H10	117.7°	119.4°
C9	C10	N5	110.3°	109.8°
C10	C9	C16	105.9°	106.7°
C9	C10	H12	124.9°	125.1°
C10	N5	C11	109.4°	110.1°
C10	N5	H11	125.3°	125.0°
N5	C10	H12	124.9°	125.1°
C9	C16	C11	106.6°	106.0°
C9	C16	C15	134.7°	134.0°
N5	C11	C16	107.8°	107.4°
N5	C11	C12	130.5°	133.3°
C11	N5	H11	125.3°	124.9°
C11	C16	C15	118.7°	120.0°
C16	C11	C12	121.7°	119.3°
C16	C15	C14	119.7°	119.8°
C16	C15	H5	120.1°	120.1°
C11	C12	C13	118.4°	119.7°
C11	C12	H2	120.8°	120.2°
C15	C14	C13	120.7°	120.4°
C15	C14	H4	119.6°	119.8°
C14	C15	H5	120.1°	120.1°
C12	C13	C14	120.7°	120.7°
C13	C12	H2	120.8°	120.1°
C12	C13	H3	119.6°	119.6°
C14	C13	H3	119.7°	119.7°
C13	C14	H4	119.7°	119.8°
H6	N	H7	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	N1	C	N	179.4°	179.9°
N2	N1	C	O	0.5°	0.4°
N1	N2	C1	O	0.1°	0.1°
N1	N2	C1	C2	178.0°	179.7°
C	N1	N2	C1	0.2°	0.3°
N1	C	N	O	179.9°	179.6°
N1	C	O	C1	0.5°	0.3°
N1	C	N	H6	0.0°	179.6°
N1	C	N	H7	120.0°	0.3°
N2	C1	O	C	0.4°	0.2°
N2	C1	O	C2	178.3°	179.8°
N2	C1	C2	C3	5.2°	179.8°
N2	C1	C2	C8	178.4°	0.5°
N	C	O	C1	179.4°	180.0°
C	N	H6	H7	120.0°	179.9°
C	O	C1	C2	178.7°	180.0°
O	C	N	H6	179.9°	0.1°
O	C	N	H7	59.9°	180.0°
O	C1	C2	C3	172.7°	0.0°
O	C1	C2	C8	0.5°	179.7°
C1	C2	C3	C8	174.4°	179.7°
C1	C2	C3	N3	173.3°	180.0°
C1	C2	C8	C7	3.0°	0.0°
C1	C2	C8	C4	173.5°	180.0°
C1	C2	C3	H1	6.6°	0.1°
C2	C3	N3	H1	180.0°	179.9°
C3	C2	C8	C7	177.3°	179.7°
C3	C2	C8	C4	0.7°	0.3°
C2	C3	N3	C4	1.0°	0.2°
C2	C3	N3	H8	179.0°	179.9°
C8	C2	C3	N3	1.0°	0.3°
C2	C8	C7	C4	176.3°	180.0°
C2	C8	C4	N3	0.1°	0.2°
C2	C8	C7	C6	176.1°	180.0°
C2	C8	C4	N4	178.4°	180.0°
C8	C2	C3	H1	179.0°	179.8°
C2	C8	C7	H9	3.9°	0.1°
C3	N3	C4	C8	0.5°	0.0°
C3	N3	C4	H8	180.0°	179.9°
C3	N3	C4	N4	179.0°	179.8°
C7	C8	C4	N3	177.5°	179.8°
C8	C7	C6	H9	180.0°	179.9°
C7	C8	C4	N4	1.0°	0.0°
C8	C7	C6	C5	1.0°	0.1°
C8	C7	C6	C9	178.3°	180.0°
C8	C4	N3	N4	178.5°	179.8°
C4	C8	C7	C6	0.2°	0.0°
C8	C4	N4	C5	1.3°	0.0°
C8	C4	N3	H8	179.5°	179.9°
C4	C8	C7	H9	179.8°	180.0°
N3	C4	N4	C5	176.9°	179.8°
C4	N3	C3	H1	179.0°	179.9°
C7	C6	C5	C9	179.2°	180.0°
C7	C6	C5	N4	0.7°	0.1°
C7	C6	C9	C10	36.5°	50.0°
C7	C6	C9	C16	143.2°	130.0°
C7	C6	C5	H10	179.4°	180.0°
C4	N4	C5	C6	0.5°	0.1°
N4	C4	N3	H8	1.0°	0.1°
C4	N4	C5	H10	179.5°	180.0°
C6	C5	N4	H10	180.0°	179.9°
C5	C6	C9	C10	142.7°	130.0°
C5	C6	C9	C16	37.6°	50.0°
C5	C6	C7	H9	179.0°	180.0°
C9	C6	C5	N4	178.6°	180.0°
C6	C9	C10	C16	179.8°	180.0°
C6	C9	C10	N5	179.9°	179.8°
C6	C9	C16	C11	179.9°	180.0°
C6	C9	C16	C15	0.4°	0.0°
C9	C6	C7	H9	1.7°	0.1°
C9	C6	C5	H10	1.4°	0.0°
C6	C9	C10	H12	0.1°	0.0°
C9	C10	N5	H12	180.0°	179.8°
C9	C10	N5	C11	0.3°	0.4°
C10	C9	C16	C11	0.1°	0.0°
C10	C9	C16	C15	179.8°	180.0°
C9	C10	N5	H11	179.7°	179.8°
N5	C10	C9	C16	0.3°	0.2°
C10	N5	C11	H11	180.0°	179.8°
C10	N5	C11	C16	0.2°	0.4°
C10	N5	C11	C12	179.7°	179.9°
C9	C16	C11	N5	0.1°	0.3°
C9	C16	C11	C15	179.8°	180.0°
C9	C16	C11	C12	179.9°	180.0°
C9	C16	C15	C14	179.9°	180.0°
C9	C16	C15	H5	0.1°	0.0°
C16	C9	C10	H12	179.7°	180.0°
N5	C11	C16	C12	179.9°	179.7°
N5	C11	C16	C15	179.7°	179.7°
N5	C11	C12	C13	179.9°	179.7°
N5	C11	C12	H2	0.2°	0.4°
C11	N5	C10	H12	179.6°	179.8°
C11	C16	C15	C14	0.2°	0.0°
C16	C11	C12	C13	0.2°	0.1°
C16	C11	C12	H2	179.8°	180.0°
C11	C16	C15	H5	179.8°	180.0°
C16	C11	N5	H11	179.7°	179.8°
C15	C16	C11	C12	0.4°	0.0°
C16	C15	C14	H5	180.0°	180.0°
C16	C15	C14	C13	0.0°	0.1°
C16	C15	C14	H4	180.0°	180.0°
C11	C12	C13	H2	180.0°	179.9°
C11	C12	C13	C14	0.0°	0.1°
C11	C12	C13	H3	179.9°	180.0°
C12	C11	N5	H11	0.3°	0.1°
C15	C14	C13	C12	0.2°	0.2°
C15	C14	C13	H4	180.0°	179.9°
C15	C14	C13	H3	179.8°	180.0°
C12	C13	C14	H3	180.0°	179.8°
C12	C13	C14	H4	179.8°	179.9°
C14	C13	C12	H2	180.0°	179.9°
C13	C14	C15	H5	180.0°	180.0°
H1	C3	N3	H8	1.0°	0.0°
H2	C12	C13	H3	0.0°	0.1°
H3	C13	C14	H4	0.2°	0.1°
H4	C14	C15	H5	0.0°	0.0°
H11	N5	C10	H12	0.4°	0.0°

Release date:	2015-05-06
Definition date:	2015-02-16
Last modified:	2015-05-01
Release status:	REL
Processing site:	EBI
Derived from:	4Y85