ZT2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.38Å	1.40Å	Aromatic
C1	C3	doub	1.38Å	1.37Å	Aromatic
C2	C5	doub	1.38Å	1.41Å	Aromatic
C3	C7	sing	1.40Å	1.38Å	Aromatic
C4	C6	sing	1.38Å	1.37Å	Aromatic
C4	C8	doub	1.40Å	1.40Å	Aromatic
C5	C10	sing	1.38Å	1.39Å	Aromatic
C6	C11	doub	1.39Å	1.37Å	Aromatic
C7	C10	doub	1.39Å	1.38Å	Aromatic
C7	C13	sing	1.48Å	1.49Å
C8	C9	sing	1.42Å	1.37Å	Aromatic
C8	C15	sing	1.47Å	1.46Å
C9	C12	doub	1.40Å	1.37Å	Aromatic
C9	C16	sing	1.47Å	1.44Å
C10	C17	sing	1.51Å	1.50Å
C11	C12	sing	1.40Å	1.35Å	Aromatic
C11	O22	sing	1.36Å	1.37Å
C12	O23	sing	1.36Å	1.39Å
C13	C14	sing	1.46Å	1.46Å
C13	C15	doub	1.38Å	1.35Å
C14	C17	sing	1.51Å	1.51Å
C14	O20	doub	1.21Å	1.23Å
C16	O19	sing	1.35Å	1.27Å
C16	O21	doub	1.22Å	1.24Å
C18	O22	sing	1.44Å	1.44Å
C18	O23	sing	1.44Å	1.43Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
O19	H19	sing	0.97Å	0.95Å
C18	H181	sing	1.09Å	1.10Å
C18	H182	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C3	116.8°	120.2°
C1	C2	C5	123.6°	120.1°
C2	C1	H1	121.6°	119.9°
C1	C2	H2	118.2°	119.9°
C1	C3	C7	120.7°	120.0°
C3	C1	H1	121.6°	119.9°
C1	C3	H3	119.7°	120.0°
C2	C5	C10	117.8°	120.2°
C5	C2	H2	118.2°	120.0°
C2	C5	H5	121.1°	119.8°
C3	C7	C10	122.5°	119.5°
C3	C7	C13	129.7°	130.7°
C7	C3	H3	119.7°	120.0°
C6	C4	C8	124.3°	120.2°
C4	C6	C11	116.6°	120.6°
C6	C4	H4	117.8°	119.9°
C4	C6	H6	121.7°	119.7°
C4	C8	C9	116.6°	119.7°
C4	C8	C15	110.0°	120.2°
C8	C4	H4	117.8°	120.0°
C5	C10	C7	118.7°	120.0°
C5	C10	C17	128.2°	131.2°
C10	C5	H5	121.1°	119.9°
C6	C11	C12	120.7°	120.2°
C6	C11	O22	127.9°	131.3°
C11	C6	H6	121.7°	119.7°
C10	C7	C13	107.7°	109.8°
C7	C10	C17	113.1°	108.8°
C7	C13	C14	107.3°	108.5°
C7	C13	C15	137.0°	125.7°
C9	C8	C15	133.4°	120.2°
C8	C9	C12	119.6°	119.5°
C8	C9	C16	128.9°	120.3°
C8	C15	C13	137.1°	120.0°
C8	C15	H15	111.4°	120.0°
C12	C9	C16	111.5°	120.3°
C9	C12	C11	122.2°	119.9°
C9	C12	O23	124.9°	131.5°
C9	C16	O19	111.3°	119.9°
C9	C16	O21	116.1°	120.0°
C10	C17	C14	102.4°	106.6°
C10	C17	H171	111.2°	110.1°
C10	C17	H172	111.2°	110.0°
C12	C11	O22	111.4°	108.5°
C11	C12	O23	112.8°	108.7°
C11	O22	C18	100.8°	105.4°
C12	O23	C18	99.4°	105.5°
C14	C13	C15	115.7°	125.7°
C13	C14	C17	109.2°	106.3°
C13	C14	O20	122.3°	126.8°
C13	C15	H15	111.5°	120.0°
C17	C14	O20	128.3°	126.9°
C14	C17	H171	111.2°	110.1°
C14	C17	H172	111.2°	109.9°
O19	C16	O21	132.4°	120.0°
C16	O19	H19	109.5°	117.0°
O22	C18	O23	113.0°	103.8°
O22	C18	H181	108.6°	110.5°
O22	C18	H182	108.6°	110.6°
O23	C18	H181	108.6°	110.5°
O23	C18	H182	108.6°	110.7°
H171	C17	H172	109.5°	110.0°
H181	C18	H182	109.5°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C3	H1	180.0°	179.8°
C1	C2	C5	H2	180.0°	180.0°
C2	C1	C3	C7	0.6°	0.0°
C1	C2	C5	C10	0.7°	0.0°
C2	C1	C3	H3	179.4°	180.0°
C1	C2	C5	H5	179.3°	180.0°
C3	C1	C2	C5	1.0°	0.0°
C1	C3	C7	H3	180.0°	180.0°
C1	C3	C7	C10	0.0°	0.1°
C1	C3	C7	C13	178.5°	180.0°
C3	C1	C2	H2	179.0°	180.0°
C2	C5	C10	H5	180.0°	180.0°
C2	C5	C10	C7	0.1°	0.1°
C2	C5	C10	C17	179.5°	180.0°
C5	C2	C1	H1	179.0°	179.8°
C3	C7	C10	C5	0.3°	0.1°
C3	C7	C10	C13	178.8°	180.0°
C3	C7	C10	C17	179.9°	180.0°
C3	C7	C13	C14	177.3°	180.0°
C3	C7	C13	C15	5.9°	0.0°
C7	C3	C1	H1	179.4°	179.8°
C6	C4	C8	H4	180.0°	179.8°
C4	C6	C11	H6	180.0°	180.0°
C6	C4	C8	C9	0.1°	0.0°
C6	C4	C8	C15	179.6°	180.0°
C4	C6	C11	C12	0.7°	0.0°
C4	C6	C11	O22	179.6°	180.0°
C8	C4	C6	C11	0.3°	0.0°
C4	C8	C9	C15	179.3°	180.0°
C4	C8	C9	C12	0.1°	0.0°
C4	C8	C9	C16	179.1°	180.0°
C4	C8	C15	C13	117.6°	49.4°
C8	C4	C6	H6	179.8°	180.0°
C4	C8	C15	H15	62.4°	130.6°
C5	C10	C7	C17	179.6°	180.0°
C5	C10	C7	C13	179.0°	179.9°
C5	C10	C17	C14	177.8°	179.9°
C10	C5	C2	H2	179.2°	180.0°
C5	C10	C17	H171	58.9°	60.7°
C5	C10	C17	H172	63.4°	60.7°
C6	C11	C12	C9	0.7°	0.0°
C6	C11	C12	O22	179.7°	180.0°
C6	C11	C12	O23	179.3°	180.0°
C6	C11	O22	C18	170.1°	162.6°
C11	C6	C4	H4	179.7°	179.7°
C10	C7	C13	C14	4.1°	0.0°
C10	C7	C13	C15	172.8°	180.0°
C7	C10	C17	C14	1.8°	0.1°
C10	C7	C3	H3	180.0°	180.0°
C7	C10	C5	H5	179.9°	180.0°
C7	C10	C17	H171	120.7°	119.3°
C7	C10	C17	H172	117.0°	119.2°
C7	C13	C15	C8	6.6°	10.4°
C13	C7	C10	C17	1.3°	0.0°
C7	C13	C14	C15	177.6°	180.0°
C7	C13	C14	C17	5.3°	0.1°
C7	C13	C14	O20	179.0°	180.0°
C13	C7	C3	H3	1.5°	0.0°
C7	C13	C15	H15	173.4°	169.5°
C8	C9	C12	C16	179.3°	179.9°
C8	C9	C12	C11	0.3°	0.0°
C8	C9	C12	O23	179.7°	180.0°
C9	C8	C15	C13	61.7°	130.6°
C8	C9	C16	O19	157.2°	90.1°
C8	C9	C16	O21	27.0°	90.0°
C9	C8	C4	H4	179.9°	179.7°
C9	C8	C15	H15	118.3°	49.4°
C15	C8	C9	C12	179.4°	180.0°
C15	C8	C9	C16	0.2°	0.1°
C8	C15	C13	C14	170.1°	169.6°
C8	C15	C13	H15	180.0°	180.0°
C15	C8	C4	H4	0.5°	0.2°
C9	C12	C11	O23	180.0°	180.0°
C9	C12	C11	O22	179.5°	180.0°
C12	C9	C16	O19	23.6°	90.0°
C12	C9	C16	O21	152.2°	90.0°
C9	C12	O23	C18	171.1°	162.6°
C16	C9	C12	C11	179.6°	180.0°
C16	C9	C12	O23	0.4°	0.0°
C9	C16	O19	O21	174.9°	180.0°
C9	C16	O19	H19	174.9°	180.0°
C10	C17	C14	C13	4.3°	0.1°
C10	C17	C14	H171	118.9°	119.4°
C10	C17	C14	H172	118.9°	119.2°
C10	C17	C14	O20	179.7°	179.9°
C17	C10	C5	H5	0.5°	0.0°
C10	C17	H171	H172	123.3°	121.5°
C12	C11	O22	C18	9.6°	17.4°
C11	C12	O23	C18	8.9°	17.4°
C12	C11	C6	H6	179.3°	180.0°
O22	C11	C12	O23	0.4°	0.0°
C11	O22	C18	O23	15.9°	27.3°
O22	C11	C6	H6	0.4°	0.1°
C11	O22	C18	H181	136.5°	145.8°
C11	O22	C18	H182	104.6°	91.4°
C12	O23	C18	O22	15.4°	27.3°
C12	O23	C18	H181	136.0°	145.8°
C12	O23	C18	H182	105.1°	91.3°
C13	C14	C17	O20	175.3°	180.0°
C14	C13	C15	H15	9.9°	10.5°
C13	C14	C17	H171	123.2°	119.3°
C13	C14	C17	H172	114.5°	119.3°
C15	C13	C14	C17	172.3°	179.9°
C15	C13	C14	O20	3.3°	0.0°
C14	C17	H171	H172	123.2°	121.3°
O20	C14	C17	H171	61.4°	60.7°
O20	C14	C17	H172	60.8°	60.7°
O21	C16	O19	H19	0.0°	0.0°
O22	C18	O23	H181	120.5°	118.5°
O22	C18	O23	H182	120.5°	118.7°
O22	C18	H181	H182	118.4°	122.8°
O23	C18	H181	H182	118.4°	122.9°
H1	C1	C2	H2	1.0°	0.2°
H1	C1	C3	H3	0.6°	0.2°
H2	C2	C5	H5	0.8°	0.0°
H4	C4	C6	H6	0.3°	0.2°

Definition date:	2011-07-01
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZT2