7CE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	O1	sing	1.43Å	1.44Å
O1	C11	sing	1.36Å	1.42Å
C11	C12	sing	1.39Å	1.42Å	Aromatic
C11	C10	doub	1.39Å	1.45Å	Aromatic
C12	C13	doub	1.38Å	1.41Å	Aromatic
C13	C14	sing	1.38Å	1.42Å	Aromatic
C14	C15	doub	1.38Å	1.41Å	Aromatic
C15	C10	sing	1.39Å	1.43Å	Aromatic
C10	N3	sing	1.40Å	1.42Å
N3	C2	sing	1.39Å	1.42Å
C2	N	doub	1.33Å	1.41Å	Aromatic
C2	C3	sing	1.39Å	1.41Å	Aromatic
N	C1	sing	1.32Å	1.36Å	Aromatic
C1	C	doub	1.39Å	1.39Å	Aromatic
C3	C4	doub	1.39Å	1.42Å	Aromatic
C4	N1	sing	1.37Å	1.39Å	Aromatic
C4	C	sing	1.41Å	1.44Å	Aromatic
N1	C5	sing	1.38Å	1.42Å	Aromatic
C5	C6	doub	1.36Å	1.39Å	Aromatic
C5	C7	sing	1.47Å	1.45Å
C6	C	sing	1.46Å	1.40Å	Aromatic
C7	C9	doub	1.36Å	1.38Å	Aromatic
C7	O	sing	1.35Å	1.40Å	Aromatic
C9	N2	sing	1.34Å	1.42Å	Aromatic
N2	C8	doub	1.30Å	1.34Å	Aromatic
C8	O	sing	1.34Å	1.37Å	Aromatic
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C16	H163	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
N3	H3	sing	0.97Å	1.00Å
C3	HA	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
N1	HB	sing	0.97Å	1.00Å
C6	H6	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	O1	C11	118.4°	117.0°
O1	C16	H161	109.5°	109.5°
O1	C16	H162	109.5°	109.5°
O1	C16	H163	109.5°	109.5°
O1	C11	C12	121.9°	120.1°
O1	C11	C10	117.6°	120.1°
C12	C11	C10	120.2°	119.8°
C11	C12	C13	119.8°	120.1°
C11	C12	H12	120.1°	120.0°
C11	C10	C15	118.7°	119.8°
C11	C10	N3	117.7°	120.1°
C12	C13	C14	120.2°	120.2°
C13	C12	H12	120.1°	120.0°
C12	C13	H13	119.9°	119.9°
C13	C14	C15	120.8°	120.2°
C14	C13	H13	119.9°	119.9°
C13	C14	H14	119.6°	119.9°
C14	C15	C10	120.3°	120.0°
C15	C14	H14	119.6°	119.9°
C14	C15	H15	119.9°	120.1°
C15	C10	N3	123.6°	120.1°
C10	C15	H15	119.9°	120.0°
C10	N3	C2	131.0°	120.0°
C10	N3	H3	114.5°	120.0°
N3	C2	N	117.0°	119.3°
N3	C2	C3	120.1°	119.3°
C2	N3	H3	114.5°	120.0°
N	C2	C3	122.6°	121.4°
C2	N	C1	119.1°	122.1°
C2	C3	C4	116.1°	118.8°
C2	C3	HA	121.9°	120.6°
N	C1	C	122.6°	120.2°
N	C1	H1	118.7°	119.9°
C1	C	C4	117.7°	119.2°
C1	C	C6	134.5°	134.6°
C	C1	H1	118.7°	119.9°
C3	C4	N1	129.8°	134.3°
C3	C4	C	121.8°	118.2°
C4	C3	HA	121.9°	120.6°
N1	C4	C	108.3°	107.5°
C4	N1	C5	106.6°	109.9°
C4	N1	HB	126.7°	125.1°
C4	C	C6	107.7°	106.2°
N1	C5	C6	110.2°	109.5°
N1	C5	C7	123.0°	125.3°
C5	N1	HB	126.7°	125.1°
C6	C5	C7	126.8°	125.2°
C5	C6	C	107.1°	106.9°
C5	C6	H6	126.4°	126.6°
C5	C7	C9	132.4°	126.6°
C5	C7	O	118.8°	126.6°
C	C6	H6	126.4°	126.5°
C9	C7	O	108.8°	106.8°
C7	C9	N2	106.8°	107.5°
C7	C9	H9	126.6°	126.3°
C7	O	C8	105.5°	107.7°
C9	N2	C8	106.8°	108.9°
N2	C9	H9	126.6°	126.2°
N2	C8	O	112.1°	109.1°
N2	C8	H8	123.9°	125.4°
O	C8	H8	124.0°	125.5°
H161	C16	H162	109.5°	109.5°
H161	C16	H163	109.5°	109.4°
H162	C16	H163	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	O1	C11	C12	25.3°	0.0°
C16	O1	C11	C10	160.6°	179.7°
O1	C16	H161	H162	120.0°	120.1°
O1	C16	H161	H163	120.0°	120.0°
O1	C16	H162	H163	120.0°	120.0°
O1	C11	C12	C10	173.9°	179.8°
O1	C11	C12	C13	172.5°	180.0°
O1	C11	C10	C15	172.9°	179.7°
O1	C11	C10	N3	4.7°	0.0°
C11	O1	C16	H161	180.0°	179.9°
C11	O1	C16	H162	60.0°	60.0°
C11	O1	C16	H163	60.0°	60.0°
O1	C11	C12	H12	7.5°	0.1°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.4°	0.0°
C12	C11	C10	C15	1.3°	0.5°
C12	C11	C10	N3	178.9°	179.7°
C11	C12	C13	H13	179.6°	180.0°
C10	C11	C12	C13	1.5°	0.3°
C11	C10	C15	C14	0.1°	0.5°
C11	C10	C15	N3	177.4°	179.7°
C11	C10	N3	C2	136.5°	155.5°
C10	C11	C12	H12	178.5°	179.7°
C11	C10	C15	H15	179.9°	179.8°
C11	C10	N3	H3	43.5°	24.6°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.8°	0.0°
C12	C13	C14	H14	179.2°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C10	1.0°	0.3°
C14	C13	C12	H12	179.6°	180.0°
C13	C14	C15	H15	179.0°	179.9°
C14	C15	C10	H15	180.0°	179.7°
C14	C15	C10	N3	177.5°	179.7°
C15	C14	C13	H13	179.2°	180.0°
C15	C10	N3	C2	41.0°	24.8°
C10	C15	C14	H14	179.1°	179.7°
C15	C10	N3	H3	139.0°	155.1°
C10	N3	C2	H3	180.0°	179.9°
C10	N3	C2	N	178.6°	6.6°
C10	N3	C2	C3	4.6°	173.7°
N3	C10	C15	H15	2.5°	0.1°
N3	C2	N	C3	173.9°	179.7°
N3	C2	N	C1	172.2°	180.0°
N3	C2	C3	C4	170.8°	180.0°
N3	C2	C3	HA	9.2°	0.0°
C2	N	C1	C	0.4°	0.0°
N	C2	C3	C4	2.9°	0.3°
N	C2	N3	H3	1.4°	173.4°
N	C2	C3	HA	177.1°	179.7°
C2	N	C1	H1	179.6°	180.0°
C3	C2	N	C1	1.7°	0.2°
C2	C3	C4	HA	180.0°	180.0°
C2	C3	C4	N1	175.4°	180.0°
C2	C3	C4	C	2.2°	0.0°
C3	C2	N3	H3	175.4°	6.3°
N	C1	C	H1	180.0°	179.9°
N	C1	C	C4	1.0°	0.2°
N	C1	C	C6	176.8°	180.0°
C1	C	C4	C3	0.4°	0.2°
C1	C	C4	N1	177.7°	179.7°
C1	C	C4	C6	178.3°	179.8°
C1	C	C6	C5	177.5°	179.7°
C1	C	C6	H6	2.5°	0.2°
C3	C4	N1	C	177.9°	179.9°
C3	C4	N1	C5	178.4°	180.0°
C3	C4	C	C6	178.7°	180.0°
C3	C4	N1	HB	1.5°	0.1°
C4	N1	C5	HB	180.0°	180.0°
C4	N1	C5	C6	0.3°	0.0°
C4	N1	C5	C7	179.7°	180.0°
N1	C4	C	C6	0.6°	0.1°
N1	C4	C3	HA	4.6°	0.0°
C	C4	N1	C5	0.5°	0.0°
C4	C	C6	C5	0.4°	0.1°
C	C4	C3	HA	177.8°	179.9°
C4	C	C1	H1	179.0°	179.8°
C	C4	N1	HB	179.4°	180.0°
C4	C	C6	H6	179.6°	180.0°
N1	C5	C6	C7	179.9°	180.0°
N1	C5	C6	C	0.1°	0.0°
N1	C5	C7	C9	15.8°	180.0°
N1	C5	C7	O	161.2°	0.3°
N1	C5	C6	H6	179.9°	179.9°
C5	C6	C	H6	180.0°	179.9°
C6	C5	C7	C9	164.3°	0.0°
C6	C5	C7	O	18.7°	179.7°
C6	C5	N1	HB	179.7°	180.0°
C7	C5	C6	C	179.9°	180.0°
C5	C7	C9	O	177.2°	179.7°
C5	C7	C9	N2	176.4°	180.0°
C5	C7	O	C8	177.0°	179.9°
C7	C5	N1	HB	0.3°	0.0°
C7	C5	C6	H6	0.1°	0.1°
C5	C7	C9	H9	3.7°	0.0°
C6	C	C1	H1	3.2°	0.1°
C7	C9	N2	H9	180.0°	180.0°
C7	C9	N2	C8	0.8°	0.0°
C9	C7	O	C8	0.6°	0.4°
O	C7	C9	N2	0.9°	0.2°
C7	O	C8	N2	0.1°	0.3°
O	C7	C9	H9	179.1°	179.8°
C7	O	C8	H8	179.8°	179.8°
C9	N2	C8	O	0.4°	0.2°
C9	N2	C8	H8	179.6°	179.9°
N2	C8	O	H8	180.0°	179.9°
C8	N2	C9	H9	179.2°	180.0°
H161	C16	H162	H163	120.0°	119.9°
H12	C12	C13	H13	0.4°	0.0°
H13	C13	C14	H14	0.8°	0.0°
H14	C14	C15	H15	0.9°	0.1°

Release date:	2013-12-04
Definition date:	2013-09-05
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4C4F