ZO9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	doub	1.39Å	1.39Å	Aromatic
C	C5	sing	1.37Å	1.39Å	Aromatic
N	C4	sing	1.35Å	1.39Å	Aromatic
N	C6	doub	1.31Å	1.32Å	Aromatic
O	N2	sing	1.21Å	1.39Å	Aromatic
O	N3	sing	1.21Å	1.40Å	Aromatic
C1	C2	sing	1.38Å	1.39Å	Aromatic
N1	C3	sing	1.38Å	1.39Å	Aromatic
N1	C6	sing	1.37Å	1.38Å	Aromatic
N1	C7	sing	1.47Å	1.48Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
N2	C11	doub	1.32Å	1.32Å	Aromatic
C3	C4	sing	1.41Å	1.39Å	Aromatic
N3	C12	doub	1.31Å	1.31Å	Aromatic
C4	C5	doub	1.40Å	1.40Å	Aromatic
N4	C12	sing	1.39Å	1.34Å
C6	C11	sing	1.48Å	1.48Å
C7	C8	sing	1.53Å	1.51Å
C8	C9	sing	1.53Å	1.50Å
C8	C10	sing	1.53Å	1.49Å
C9	C10	sing	1.53Å	1.49Å
C11	C12	sing	1.48Å	1.45Å	Aromatic
C	H	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
N4	HN4	sing	0.97Å	1.00Å
N4	HN4A	sing	0.97Å	1.00Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å
C9	H9A	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C5	120.9°	120.7°
C	C1	C2	120.8°	120.5°
C1	C	H	119.6°	119.6°
C	C1	H1	119.6°	119.8°
C	C5	C4	118.9°	119.9°
C5	C	H	119.6°	119.7°
C	C5	H5	120.5°	120.0°
C4	N	C6	104.5°	109.6°
N	C4	C3	110.5°	107.2°
N	C4	C5	129.7°	133.4°
N	C6	N1	113.4°	109.8°
N	C6	C11	119.4°	125.1°
N2	O	N3	111.3°	116.1°
O	N2	C11	105.1°	109.4°
O	N3	C12	105.4°	109.5°
C1	C2	C3	117.9°	119.7°
C2	C1	H1	119.6°	119.8°
C1	C2	H2	121.0°	120.1°
C3	N1	C6	105.8°	107.2°
C3	N1	C7	126.2°	126.4°
N1	C3	C2	132.5°	134.0°
N1	C3	C4	105.7°	106.2°
C6	N1	C7	127.7°	126.4°
N1	C6	C11	126.7°	125.1°
N1	C7	C8	111.3°	109.4°
N1	C7	H7	109.0°	109.4°
N1	C7	H7A	109.0°	109.5°
C2	C3	C4	121.8°	119.8°
C3	C2	H2	121.1°	120.2°
N2	C11	C6	127.1°	128.8°
N2	C11	C12	109.2°	102.4°
C3	C4	C5	119.7°	119.4°
N3	C12	N4	124.4°	128.8°
N3	C12	C11	108.9°	102.6°
C4	C5	H5	120.5°	120.1°
N4	C12	C11	126.6°	128.7°
C12	N4	HN4	109.5°	119.9°
C12	N4	HN4A	109.5°	120.0°
C6	C11	C12	123.7°	128.8°
C7	C8	C9	119.4°	117.5°
C7	C8	C10	118.6°	117.5°
C8	C7	H7	109.0°	109.4°
C8	C7	H7A	109.0°	109.5°
C7	C8	H8	115.6°	115.6°
C9	C8	C10	59.9°	60.0°
C8	C9	C10	60.0°	60.0°
C9	C8	H8	115.9°	117.5°
C8	C9	H9	120.0°	117.5°
C8	C9	H9A	120.0°	117.5°
C8	C10	C9	60.1°	60.0°
C10	C8	H8	116.0°	117.5°
C8	C10	H10	120.0°	117.5°
C8	C10	H10A	120.0°	117.5°
C10	C9	H9	120.0°	117.5°
C10	C9	H9A	120.0°	117.5°
C9	C10	H10	120.0°	117.5°
C9	C10	H10A	120.0°	117.5°
HN4	N4	HN4A	109.5°	120.0°
H7	C7	H7A	109.5°	109.5°
H9	C9	H9A	109.5°	115.6°
H10	C10	H10A	109.5°	115.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C5	H	180.0°	179.7°
C	C1	C2	H1	180.0°	179.9°
C	C1	C2	C3	0.3°	0.0°
C1	C	C5	C4	0.4°	0.1°
C	C1	C2	H2	179.7°	179.9°
C1	C	C5	H5	179.6°	180.0°
C	C5	C4	N	177.9°	179.9°
C5	C	C1	C2	0.1°	0.1°
C	C5	C4	C3	0.4°	0.0°
C	C5	C4	H5	180.0°	179.9°
C5	C	C1	H1	179.9°	180.0°
N	C4	C3	N1	0.3°	0.0°
C4	N	C6	N1	0.8°	0.0°
N	C4	C3	C2	178.0°	180.0°
N	C4	C3	C5	178.0°	180.0°
C4	N	C6	C11	173.3°	180.0°
N	C4	C5	H5	2.1°	0.0°
N	C6	N1	C3	0.6°	0.0°
N	C6	N1	C11	171.8°	180.0°
N	C6	N1	C7	174.7°	180.0°
N	C6	C11	N2	155.9°	180.0°
C6	N	C4	C3	0.6°	0.0°
C6	N	C4	C5	177.1°	180.0°
N	C6	C11	C12	20.7°	0.1°
N2	O	N3	C12	0.8°	0.0°
O	N2	C11	C6	178.7°	180.0°
O	N2	C11	C12	1.7°	0.0°
N3	O	N2	C11	0.6°	0.0°
O	N3	C12	N4	178.8°	180.0°
O	N3	C12	C11	1.8°	0.0°
C1	C2	C3	N1	177.3°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C2	C1	C	H	179.9°	179.7°
C3	N1	C6	C7	174.1°	180.0°
N1	C3	C2	C4	177.0°	180.0°
N1	C3	C4	C5	177.7°	180.0°
C3	N1	C6	C11	172.5°	180.0°
C3	N1	C7	C8	94.8°	90.0°
N1	C3	C2	H2	2.7°	0.1°
C3	N1	C7	H7	144.9°	150.0°
C3	N1	C7	H7A	25.4°	30.0°
C6	N1	C3	C2	177.2°	180.0°
N1	C6	C11	N2	15.5°	0.0°
C6	N1	C3	C4	0.2°	0.0°
C6	N1	C7	C8	92.3°	90.0°
N1	C6	C11	C12	167.9°	180.0°
C6	N1	C7	H7	28.0°	29.9°
C6	N1	C7	H7A	147.5°	150.0°
C7	N1	C3	C2	3.0°	0.0°
C7	N1	C3	C4	174.4°	180.0°
C7	N1	C6	C11	13.5°	0.0°
N1	C7	C8	H7	120.3°	119.9°
N1	C7	C8	H7A	120.3°	120.0°
N1	C7	C8	C9	154.2°	175.0°
N1	C7	C8	C10	84.6°	116.4°
N1	C7	H7	H7A	119.2°	120.0°
N1	C7	C8	H8	60.0°	29.3°
C2	C3	C4	C5	0.0°	0.0°
C3	C2	C1	H1	179.7°	180.0°
N2	C11	C12	N3	2.3°	0.0°
N2	C11	C12	N4	179.2°	180.0°
N2	C11	C6	C12	176.6°	179.9°
C4	C3	C2	H2	179.7°	180.0°
C3	C4	C5	H5	179.6°	179.9°
N3	C12	N4	C11	176.4°	180.0°
N3	C12	C11	C6	179.5°	180.0°
N3	C12	N4	HN4	0.0°	0.1°
N3	C12	N4	HN4A	120.0°	180.0°
C4	C5	C	H	179.6°	179.7°
N4	C12	C11	C6	3.7°	0.0°
C12	N4	HN4	HN4A	120.0°	179.9°
C7	C8	C9	C10	108.0°	107.4°
C7	C8	C9	H8	145.8°	145.1°
C7	C8	C10	H8	144.5°	145.0°
C8	C7	H7	H7A	119.1°	120.0°
C7	C8	C9	H9	142.6°	145.1°
C7	C8	C9	H9A	1.5°	0.1°
C7	C8	C10	H10	0.2°	0.0°
C7	C8	C10	H10A	141.2°	145.0°
C9	C8	C10	H8	106.2°	107.5°
C8	C9	C10	H9	109.5°	107.5°
C8	C9	C10	H9A	109.5°	107.5°
C9	C8	C7	H7	85.5°	55.1°
C9	C8	C7	H7A	33.9°	64.9°
C8	C9	H9	H9A	144.7°	145.7°
C9	C8	C10	H10	109.5°	107.5°
C9	C8	C10	H10A	109.5°	107.5°
C10	C8	C7	H7	155.1°	123.7°
C10	C8	C7	H7A	35.7°	3.6°
C8	C10	H10	H10A	144.7°	145.7°
C10	C9	H9	H9A	144.7°	145.7°
C9	C10	H10	H10A	144.7°	145.7°
C11	C12	N4	HN4	176.4°	180.0°
C11	C12	N4	HN4A	63.6°	0.1°
H	C	C1	H1	0.1°	0.3°
H	C	C5	H5	0.4°	0.3°
H1	C1	C2	H2	0.3°	0.0°
H7	C7	C8	H8	60.3°	90.6°
H7A	C7	C8	H8	179.7°	149.3°
H8	C8	C9	H9	3.2°	0.0°
H8	C8	C9	H9A	144.2°	145.0°
H8	C8	C10	H10	144.3°	145.0°
H8	C8	C10	H10A	3.3°	0.0°
H9	C9	C10	H10	141.0°	145.0°
H9	C9	C10	H10A	0.0°	0.0°
H9A	C9	C10	H10	0.0°	0.0°
H9A	C9	C10	H10A	141.0°	145.0°

Release date:	2013-10-09
Definition date:	2013-08-22
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4C36