FZJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	C6	doub	1.22Å	1.24Å
C12	C10	sing	1.53Å	1.53Å
N1	C1	doub	1.32Å	1.35Å	Aromatic
N1	C2	sing	1.33Å	1.36Å	Aromatic
C1	N2	sing	1.32Å	1.35Å	Aromatic
N3	C2	sing	1.39Å	1.36Å
N3	C5	sing	1.39Å	1.37Å
C13	C10	sing	1.53Å	1.52Å
C6	C5	sing	1.47Å	1.48Å
C6	N4	sing	1.35Å	1.33Å
C10	N4	sing	1.47Å	1.47Å
C10	N5	sing	1.47Å	1.47Å
C2	C3	doub	1.40Å	1.40Å	Aromatic
C5	C9	doub	1.38Å	1.41Å
N4	C7	sing	1.37Å	1.32Å
N2	C4	doub	1.33Å	1.34Å	Aromatic
N5	C11	sing	1.35Å	1.34Å
C3	C4	sing	1.38Å	1.40Å	Aromatic
C9	C8	sing	1.40Å	1.39Å
C7	C11	sing	1.48Å	1.50Å
C7	C8	doub	1.37Å	1.39Å
C11	O1	doub	1.22Å	1.30Å
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
N3	H4	sing	0.97Å	1.00Å
C9	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
N5	H7	sing	0.97Å	1.00Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C6	C5	119.4°	120.2°
O2	C6	N4	120.5°	120.3°
C12	C10	C13	107.6°	110.0°
C12	C10	N4	112.9°	110.0°
C12	C10	N5	108.4°	110.0°
C10	C12	H11	109.5°	109.5°
C10	C12	H12	109.5°	109.4°
C10	C12	H13	109.4°	109.5°
C1	N1	C2	121.9°	120.7°
N1	C1	N2	120.6°	121.8°
N1	C1	H1	119.7°	119.1°
N1	C2	N3	118.7°	120.6°
N1	C2	C3	117.9°	118.9°
C1	N2	C4	120.3°	121.1°
N2	C1	H1	119.7°	119.1°
C2	N3	C5	126.8°	120.0°
N3	C2	C3	123.4°	120.5°
C2	N3	H4	116.6°	120.0°
N3	C5	C6	118.7°	120.7°
N3	C5	C9	124.7°	120.7°
C5	N3	H4	116.6°	120.0°
C13	C10	N4	113.1°	110.0°
C13	C10	N5	110.1°	110.0°
C10	C13	H8	109.5°	109.5°
C10	C13	H9	109.5°	109.4°
C10	C13	H10	109.5°	109.4°
C5	C6	N4	120.0°	119.4°
C6	C5	C9	116.6°	118.5°
C6	N4	C10	125.3°	131.7°
C6	N4	C7	121.2°	120.9°
N4	C10	N5	104.5°	106.8°
C10	N4	C7	113.4°	107.4°
C10	N5	C11	105.6°	108.1°
C10	N5	H7	127.2°	125.9°
C2	C3	C4	119.2°	118.3°
C2	C3	H2	120.4°	120.8°
C5	C9	C8	120.6°	119.4°
C5	C9	H5	119.7°	120.3°
N4	C7	C11	102.7°	108.4°
N4	C7	C8	123.4°	120.8°
N2	C4	C3	120.1°	119.2°
N2	C4	H3	120.0°	120.4°
N5	C11	C7	113.8°	109.4°
N5	C11	O1	120.3°	125.3°
C11	N5	H7	127.2°	126.0°
C4	C3	H2	120.4°	120.8°
C3	C4	H3	120.0°	120.4°
C9	C8	C7	118.1°	120.9°
C8	C9	H5	119.7°	120.3°
C9	C8	H6	120.9°	119.5°
C11	C7	C8	133.9°	130.8°
C7	C11	O1	125.9°	125.3°
C7	C8	H6	121.0°	119.6°
H8	C13	H9	109.5°	109.5°
H8	C13	H10	109.5°	109.5°
H9	C13	H10	109.4°	109.5°
H11	C12	H12	109.5°	109.5°
H11	C12	H13	109.5°	109.5°
H12	C12	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C6	C5	N3	1.1°	0.3°
O2	C6	C5	N4	179.5°	179.9°
O2	C6	N4	C10	1.2°	0.1°
O2	C6	C5	C9	179.8°	180.0°
O2	C6	N4	C7	179.3°	179.9°
C12	C10	C13	N4	125.4°	121.3°
C12	C10	C13	N5	118.0°	121.4°
C12	C10	N4	C6	62.0°	60.6°
C12	C10	N4	N5	117.6°	119.4°
C12	C10	N4	C7	116.2°	119.4°
C12	C10	N5	C11	119.5°	119.3°
C12	C10	N5	H7	60.5°	60.6°
C12	C10	C13	H8	180.0°	178.7°
C12	C10	C13	H9	60.0°	58.7°
C12	C10	C13	H10	60.0°	61.3°
C10	C12	H11	H12	120.0°	120.0°
C10	C12	H11	H13	120.0°	120.0°
C10	C12	H12	H13	120.0°	120.0°
N1	C1	N2	H1	180.0°	179.8°
C1	N1	C2	N3	179.1°	179.8°
C1	N1	C2	C3	0.1°	0.1°
N1	C1	N2	C4	0.3°	0.2°
C2	N1	C1	N2	0.1°	0.1°
N1	C2	N3	C3	179.0°	179.8°
N1	C2	N3	C5	171.2°	173.5°
N1	C2	C3	C4	0.1°	0.2°
C2	N1	C1	H1	179.9°	179.7°
N1	C2	C3	H2	179.9°	179.9°
N1	C2	N3	H4	8.8°	6.5°
C1	N2	C4	C3	0.2°	0.4°
C1	N2	C4	H3	179.8°	180.0°
C2	N3	C5	H4	180.0°	179.9°
C2	N3	C5	C6	173.4°	59.6°
C2	N3	C5	C9	5.3°	120.7°
N3	C2	C3	C4	179.1°	180.0°
N3	C2	C3	H2	0.9°	0.3°
N3	C5	C6	C9	178.7°	179.7°
N3	C5	C6	N4	179.4°	179.8°
C5	N3	C2	C3	9.8°	6.4°
N3	C5	C9	C8	179.7°	179.8°
N3	C5	C9	H5	0.3°	0.3°
C13	C10	N4	C6	60.5°	60.7°
C13	C10	N4	N5	119.8°	119.3°
C13	C10	N4	C7	121.2°	119.3°
C13	C10	N5	C11	123.0°	119.3°
C13	C10	N5	H7	57.0°	60.8°
C10	C13	H8	H9	120.0°	120.0°
C10	C13	H8	H10	120.0°	120.0°
C10	C13	H9	H10	120.0°	119.9°
C13	C10	C12	H11	180.0°	61.3°
C13	C10	C12	H12	60.0°	58.7°
C13	C10	C12	H13	60.0°	178.7°
C5	C6	N4	C10	178.3°	180.0°
C5	C6	N4	C7	0.2°	0.0°
C6	C5	C9	C8	1.1°	0.1°
C6	C5	N3	H4	6.6°	120.3°
C6	C5	C9	H5	179.0°	180.0°
C6	N4	C10	C7	178.2°	180.0°
C6	N4	C10	N5	179.7°	180.0°
N4	C6	C5	C9	0.7°	0.1°
C6	N4	C7	C11	179.4°	180.0°
C6	N4	C7	C8	0.7°	0.0°
N4	C10	N5	C11	1.2°	0.0°
C10	N4	C7	C11	1.1°	0.0°
C10	N4	C7	C8	179.0°	180.0°
N4	C10	N5	H7	178.8°	180.0°
N4	C10	C13	H8	54.5°	60.0°
N4	C10	C13	H9	174.6°	180.0°
N4	C10	C13	H10	65.5°	60.0°
N4	C10	C12	H11	54.4°	60.0°
N4	C10	C12	H12	65.6°	180.0°
N4	C10	C12	H13	174.4°	60.0°
N5	C10	N4	C7	1.4°	0.0°
C10	N5	C11	H7	180.0°	179.9°
C10	N5	C11	C7	0.6°	0.1°
C10	N5	C11	O1	179.0°	180.0°
N5	C10	C13	H8	62.0°	57.3°
N5	C10	C13	H9	58.0°	62.7°
N5	C10	C13	H10	178.0°	177.4°
N5	C10	C12	H11	60.9°	177.4°
N5	C10	C12	H12	179.1°	62.6°
N5	C10	C12	H13	59.1°	57.3°
C2	C3	C4	N2	0.0°	0.4°
C2	C3	C4	H2	180.0°	179.7°
C2	C3	C4	H3	180.0°	180.0°
C3	C2	N3	H4	170.2°	173.7°
C5	C9	C8	H5	180.0°	179.9°
C5	C9	C8	C7	0.7°	0.0°
C9	C5	N3	H4	174.7°	59.4°
C5	C9	C8	H6	179.4°	180.0°
N4	C7	C11	N5	0.3°	0.1°
N4	C7	C8	C9	0.2°	0.0°
N4	C7	C11	C8	179.9°	179.9°
N4	C7	C11	O1	179.8°	180.0°
N4	C7	C8	H6	179.7°	180.0°
N2	C4	C3	H3	180.0°	179.6°
C4	N2	C1	H1	179.7°	179.9°
N2	C4	C3	H2	180.0°	179.9°
N5	C11	C7	O1	179.6°	179.9°
N5	C11	C7	C8	179.8°	180.0°
C9	C8	C7	C11	179.8°	180.0°
C9	C8	C7	H6	180.0°	180.0°
C11	C7	C8	H6	0.2°	0.0°
C7	C11	N5	H7	179.4°	180.0°
C8	C7	C11	O1	0.2°	0.1°
C7	C8	C9	H5	179.4°	179.9°
O1	C11	N5	H7	1.0°	0.1°
H2	C3	C4	H3	0.0°	0.3°
H5	C9	C8	H6	0.6°	0.1°
H8	C13	H9	H10	120.0°	120.1°
H11	C12	H12	H13	120.0°	120.0°

Release date:	2018-05-09
Definition date:	2018-04-30
Last modified:	2018-05-04
Release status:	REL
Processing site:	RCSB
Derived from:	6CKI