Z0O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.22Å	1.23Å
C	N3	sing	1.35Å	1.36Å
C	N	sing	1.35Å	1.38Å
N3	C9	sing	1.47Å	1.48Å
C9	C12	sing	1.53Å	1.52Å
C9	C11	sing	1.53Å	1.52Å
C9	C10	sing	1.53Å	1.52Å
N	C1	sing	1.40Å	1.42Å
C1	C8	sing	1.40Å	1.40Å	Aromatic
C1	C2	doub	1.38Å	1.39Å	Aromatic
C8	C7	doub	1.36Å	1.37Å	Aromatic
C7	C6	sing	1.41Å	1.41Å	Aromatic
C6	C3	sing	1.42Å	1.41Å	Aromatic
C6	N2	doub	1.34Å	1.37Å	Aromatic
C3	C2	sing	1.40Å	1.41Å	Aromatic
C3	N1	doub	1.34Å	1.37Å	Aromatic
N2	C5	sing	1.31Å	1.32Å	Aromatic
C5	C4	doub	1.40Å	1.39Å	Aromatic
C4	N1	sing	1.31Å	1.32Å	Aromatic
N3	H3	sing	0.97Å	1.00Å
N	H	sing	0.97Å	1.00Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C12	H123	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C11	H113	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C10	H103	sing	1.09Å	1.10Å
C8	H8	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	N3	125.0°	120.0°
O	C	N	124.2°	120.0°
N3	C	N	110.9°	120.0°
C	N3	C9	127.4°	120.0°
C	N3	H3	116.3°	120.0°
C	N	C1	129.4°	120.0°
C	N	H	115.3°	120.0°
N3	C9	C12	106.4°	109.5°
N3	C9	C11	110.9°	109.5°
N3	C9	C10	110.6°	109.5°
C9	N3	H3	116.3°	120.0°
C12	C9	C11	109.5°	109.5°
C12	C9	C10	109.5°	109.5°
C9	C12	H121	109.5°	109.4°
C9	C12	H122	109.5°	109.5°
C9	C12	H123	109.4°	109.5°
C11	C9	C10	109.9°	109.5°
C9	C11	H111	109.5°	109.5°
C9	C11	H112	109.5°	109.5°
C9	C11	H113	109.5°	109.5°
C9	C10	H101	109.5°	109.5°
C9	C10	H102	109.5°	109.5°
C9	C10	H103	109.5°	109.5°
N	C1	C8	116.5°	119.6°
N	C1	C2	123.3°	119.7°
C1	N	H	115.3°	119.9°
C8	C1	C2	120.2°	120.7°
C1	C8	C7	120.9°	120.9°
C1	C8	H8	119.6°	119.6°
C1	C2	C3	119.8°	119.5°
C1	C2	H2	120.1°	120.2°
C8	C7	C6	120.5°	119.9°
C7	C8	H8	119.6°	119.5°
C8	C7	H7	119.8°	120.0°
C7	C6	C3	119.1°	119.5°
C7	C6	N2	120.1°	121.0°
C6	C7	H7	119.8°	120.0°
C3	C6	N2	120.9°	119.5°
C6	C3	C2	119.6°	119.4°
C6	C3	N1	121.1°	119.6°
C6	N2	C5	116.3°	119.8°
C2	C3	N1	119.2°	121.0°
C3	C2	H2	120.1°	120.3°
C3	N1	C4	116.2°	119.7°
N2	C5	C4	122.7°	120.7°
N2	C5	H5	118.7°	119.6°
C5	C4	N1	122.8°	120.7°
C4	C5	H5	118.6°	119.6°
C5	C4	H4	118.6°	119.7°
N1	C4	H4	118.6°	119.6°
H121	C12	H122	109.5°	109.5°
H121	C12	H123	109.5°	109.5°
H122	C12	H123	109.5°	109.5°
H111	C11	H112	109.5°	109.4°
H111	C11	H113	109.4°	109.5°
H112	C11	H113	109.5°	109.5°
H101	C10	H102	109.5°	109.5°
H101	C10	H103	109.5°	109.5°
H102	C10	H103	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	N3	N	179.8°	179.8°
O	C	N3	C9	0.2°	0.0°
O	C	N	C1	2.3°	4.6°
O	C	N3	H3	179.7°	180.0°
O	C	N	H	177.7°	175.5°
C	N3	C9	H3	180.0°	180.0°
C	N3	C9	C12	176.5°	60.0°
C	N3	C9	C11	57.5°	180.0°
C	N3	C9	C10	64.7°	60.0°
N3	C	N	C1	178.0°	175.2°
N3	C	N	H	2.0°	4.8°
N	C	N3	C9	180.0°	179.7°
C	N	C1	H	180.0°	180.0°
C	N	C1	C8	179.2°	35.2°
C	N	C1	C2	0.2°	145.1°
N	C	N3	H3	0.0°	0.2°
N3	C9	C12	C11	119.9°	120.0°
N3	C9	C12	C10	119.6°	120.0°
N3	C9	C11	C10	122.6°	120.0°
N3	C9	C12	H121	180.0°	60.0°
N3	C9	C12	H122	60.0°	180.0°
N3	C9	C12	H123	60.0°	60.0°
N3	C9	C11	H111	180.0°	60.0°
N3	C9	C11	H112	60.0°	180.0°
N3	C9	C11	H113	60.0°	60.0°
N3	C9	C10	H101	180.0°	60.0°
N3	C9	C10	H102	60.0°	180.0°
N3	C9	C10	H103	60.0°	60.0°
C12	C9	C11	C10	120.3°	120.0°
C12	C9	N3	H3	3.5°	120.0°
C9	C12	H121	H122	120.0°	120.0°
C9	C12	H121	H123	120.0°	120.0°
C9	C12	H122	H123	119.9°	120.0°
C12	C9	C11	H111	62.9°	180.0°
C12	C9	C11	H112	57.1°	60.1°
C12	C9	C11	H113	177.1°	60.0°
C12	C9	C10	H101	63.1°	60.0°
C12	C9	C10	H102	176.9°	60.0°
C12	C9	C10	H103	56.9°	180.0°
C11	C9	N3	H3	122.5°	0.0°
C11	C9	C12	H121	60.1°	60.0°
C11	C9	C12	H122	179.9°	60.0°
C11	C9	C12	H123	59.9°	180.0°
C9	C11	H111	H112	120.0°	120.0°
C9	C11	H111	H113	120.0°	120.1°
C9	C11	H112	H113	120.0°	120.1°
C11	C9	C10	H101	57.2°	180.0°
C11	C9	C10	H102	62.8°	60.0°
C11	C9	C10	H103	177.2°	60.0°
C10	C9	N3	H3	115.3°	120.0°
C10	C9	C12	H121	60.4°	180.0°
C10	C9	C12	H122	59.6°	60.0°
C10	C9	C12	H123	179.6°	60.0°
C10	C9	C11	H111	57.4°	60.0°
C10	C9	C11	H112	177.4°	60.0°
C10	C9	C11	H113	62.6°	180.0°
C9	C10	H101	H102	120.0°	120.0°
C9	C10	H101	H103	120.0°	120.0°
C9	C10	H102	H103	120.0°	120.0°
N	C1	C8	C2	179.1°	179.7°
N	C1	C8	C7	177.9°	180.0°
N	C1	C2	C3	178.3°	179.7°
N	C1	C8	H8	2.1°	0.0°
N	C1	C2	H2	1.7°	0.0°
C1	C8	C7	H8	180.0°	180.0°
C1	C8	C7	C6	0.6°	0.0°
C8	C1	C2	C3	0.7°	0.6°
C8	C1	N	H	0.8°	144.8°
C8	C1	C2	H2	179.3°	179.7°
C1	C8	C7	H7	179.4°	180.0°
C2	C1	C8	C7	1.2°	0.3°
C1	C2	C3	C6	0.4°	0.5°
C1	C2	C3	H2	180.0°	179.8°
C1	C2	C3	N1	177.6°	179.7°
C2	C1	N	H	179.8°	34.9°
C2	C1	C8	H8	178.8°	179.7°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C3	0.5°	0.1°
C8	C7	C6	N2	178.6°	180.0°
C7	C6	C3	N2	178.1°	180.0°
C7	C6	C3	C2	1.0°	0.2°
C7	C6	C3	N1	177.0°	180.0°
C7	C6	N2	C5	177.3°	180.0°
C6	C7	C8	H8	179.4°	180.0°
C6	C3	C2	N1	178.1°	179.8°
C3	C6	N2	C5	0.8°	0.0°
C6	C3	N1	C4	0.3°	0.0°
C6	C3	C2	H2	179.6°	179.7°
C3	C6	C7	H7	179.5°	180.0°
N2	C6	C3	C2	179.1°	179.8°
N2	C6	C3	N1	1.1°	0.1°
C6	N2	C5	C4	0.2°	0.1°
N2	C6	C7	H7	1.4°	0.0°
C6	N2	C5	H5	179.8°	180.0°
C2	C3	N1	C4	178.3°	179.8°
C3	N1	C4	C5	0.8°	0.0°
N1	C3	C2	H2	2.4°	0.1°
C3	N1	C4	H4	179.2°	180.0°
N2	C5	C4	H5	180.0°	179.9°
N2	C5	C4	N1	1.0°	0.1°
N2	C5	C4	H4	178.9°	180.0°
C5	C4	N1	H4	180.0°	179.9°
N1	C4	C5	H5	178.9°	180.0°
H121	C12	H122	H123	120.0°	120.0°
H111	C11	H112	H113	119.9°	120.0°
H101	C10	H102	H103	120.0°	120.0°
H8	C8	C7	H7	0.6°	0.0°
H5	C5	C4	H4	1.1°	0.1°

Release date:	2013-06-26
Definition date:	2012-10-05
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4BDD