SV1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C8	doub	1.21Å	1.21Å
C8	C7	sing	1.51Å	1.51Å
C8	O2	sing	1.34Å	1.34Å
C7	C6	sing	1.51Å	1.51Å
C6	C5	sing	1.38Å	1.40Å	Aromatic
C6	C1	doub	1.40Å	1.41Å	Aromatic
C5	C4	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.39Å	1.39Å	Aromatic
C3	N	sing	1.40Å	1.37Å
C3	C2	doub	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.40Å	1.40Å	Aromatic
C1	C	sing	1.47Å	1.51Å
C	O	doub	1.21Å	1.21Å
O2	C9	sing	1.45Å	1.45Å
C9	C10	sing	1.53Å	1.51Å
C10	C11	sing	1.51Å	1.51Å
C11	C16	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
C14	C13	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C	H	sing	1.08Å	1.08Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
N	HN1	sing	0.97Å	1.00Å
N	HN2	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C16	H16	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C8	C7	124.8°	120.0°
O1	C8	O2	123.9°	120.0°
C7	C8	O2	111.3°	120.0°
C8	C7	C6	110.3°	109.5°
C8	C7	H71	109.3°	109.4°
C8	C7	H72	109.3°	109.5°
C8	O2	C9	118.4°	117.1°
C7	C6	C5	118.3°	120.0°
C7	C6	C1	123.6°	120.0°
C6	C7	H71	109.3°	109.5°
C6	C7	H72	109.2°	109.5°
C5	C6	C1	118.1°	120.0°
C6	C5	C4	122.2°	120.2°
C6	C5	H5	118.9°	119.9°
C6	C1	C2	118.9°	119.7°
C6	C1	C	124.2°	120.2°
C5	C4	C3	120.3°	120.3°
C4	C5	H5	118.9°	119.9°
C5	C4	H4	119.8°	119.8°
C4	C3	N	120.9°	120.0°
C4	C3	C2	118.1°	120.0°
C3	C4	H4	119.8°	119.9°
N	C3	C2	121.0°	120.0°
C3	N	HN1	109.5°	120.0°
C3	N	HN2	109.5°	120.0°
C3	C2	C1	122.4°	119.8°
C3	C2	H2	118.8°	120.1°
C2	C1	C	116.9°	120.2°
C1	C2	H2	118.8°	120.1°
C1	C	O	124.4°	120.0°
C1	C	H	117.8°	120.0°
O	C	H	117.8°	120.0°
O2	C9	C10	109.2°	109.5°
O2	C9	H91C	109.5°	109.5°
O2	C9	H92C	109.5°	109.4°
C9	C10	C11	114.2°	109.5°
C10	C9	H91C	109.5°	109.5°
C10	C9	H92C	109.6°	109.5°
C9	C10	H101	108.3°	109.5°
C9	C10	H102	108.3°	109.5°
C10	C11	C16	120.8°	120.0°
C10	C11	C12	120.9°	120.0°
C11	C10	H101	108.3°	109.4°
C11	C10	H102	108.3°	109.4°
C16	C11	C12	118.3°	120.0°
C11	C16	C15	120.8°	119.9°
C11	C16	H16	119.6°	120.0°
C11	C12	C13	120.8°	120.0°
C11	C12	H12	119.6°	119.9°
C16	C15	C14	120.2°	120.1°
C15	C16	H16	119.6°	120.1°
C16	C15	H15	119.9°	120.0°
C15	C14	C13	119.7°	120.0°
C14	C15	H15	119.9°	119.9°
C15	C14	H14	120.2°	120.1°
C14	C13	C12	120.2°	120.0°
C13	C14	H14	120.2°	120.0°
C14	C13	H13	119.9°	120.0°
C13	C12	H12	119.6°	120.0°
C12	C13	H13	119.9°	120.0°
H71	C7	H72	109.5°	109.5°
HN1	N	HN2	109.5°	120.0°
H91C	C9	H92C	109.5°	109.4°
H101	C10	H102	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C8	C7	O2	178.1°	179.7°
O1	C8	C7	C6	75.0°	0.0°
O1	C8	O2	C9	5.7°	0.0°
O1	C8	C7	H71	164.8°	120.1°
O1	C8	C7	H72	45.1°	120.0°
C8	C7	C6	H71	120.1°	120.0°
C8	C7	C6	H72	120.1°	120.0°
C8	C7	C6	C5	27.5°	95.0°
C8	C7	C6	C1	149.6°	84.7°
C7	C8	O2	C9	172.5°	179.7°
C8	C7	H71	H72	119.6°	119.9°
O2	C8	C7	C6	103.1°	179.7°
C8	O2	C9	C10	87.9°	180.0°
O2	C8	C7	H71	17.0°	60.2°
O2	C8	C7	H72	136.8°	59.7°
C8	O2	C9	H91C	32.1°	59.9°
C8	O2	C9	H92C	152.2°	60.0°
C7	C6	C5	C1	177.2°	179.7°
C7	C6	C5	C4	178.1°	180.0°
C7	C6	C1	C2	177.9°	179.8°
C7	C6	C1	C	0.1°	0.0°
C6	C7	H71	H72	119.6°	120.0°
C7	C6	C5	H5	1.9°	0.1°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	C3	0.8°	0.0°
C5	C6	C1	C2	0.8°	0.5°
C5	C6	C1	C	177.2°	179.7°
C5	C6	C7	H71	92.7°	25.0°
C5	C6	C7	H72	147.6°	145.0°
C6	C5	C4	H4	179.2°	179.9°
C1	C6	C5	C4	0.9°	0.3°
C6	C1	C2	C3	0.8°	0.5°
C6	C1	C2	C	178.2°	179.7°
C6	C1	C	O	5.5°	180.0°
C6	C1	C	H	174.5°	0.0°
C1	C6	C7	H71	90.2°	155.3°
C1	C6	C7	H72	29.5°	35.3°
C1	C6	C5	H5	179.1°	179.8°
C6	C1	C2	H2	179.2°	179.7°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	N	179.7°	180.0°
C5	C4	C3	C2	0.7°	0.0°
C4	C3	N	C2	179.6°	180.0°
C4	C3	C2	C1	0.7°	0.3°
C3	C4	C5	H5	179.2°	180.0°
C4	C3	N	HN1	180.0°	0.0°
C4	C3	N	HN2	60.0°	180.0°
C4	C3	C2	H2	179.3°	180.0°
N	C3	C2	C1	179.7°	179.7°
N	C3	C4	H4	0.3°	0.1°
C3	N	HN1	HN2	120.0°	180.0°
N	C3	C2	H2	0.3°	0.0°
C3	C2	C1	H2	180.0°	179.7°
C3	C2	C1	C	177.4°	179.7°
C2	C3	C4	H4	179.3°	179.9°
C2	C3	N	HN1	0.4°	180.0°
C2	C3	N	HN2	120.4°	0.0°
C2	C1	C	O	176.5°	0.3°
C2	C1	C	H	3.6°	179.7°
C1	C	O	H	180.0°	180.0°
C	C1	C2	H2	2.6°	0.0°
O2	C9	C10	H91C	119.9°	120.0°
O2	C9	C10	H92C	119.9°	120.0°
O2	C9	C10	C11	174.8°	180.0°
O2	C9	H91C	H92C	120.1°	119.9°
O2	C9	C10	H101	54.1°	60.0°
O2	C9	C10	H102	64.5°	60.1°
C9	C10	C11	H101	120.7°	120.0°
C9	C10	C11	H102	120.7°	120.0°
C9	C10	C11	C16	83.6°	90.0°
C9	C10	C11	C12	96.9°	90.2°
C10	C9	H91C	H92C	120.2°	120.1°
C9	C10	H101	H102	117.8°	120.1°
C10	C11	C16	C12	179.5°	179.8°
C10	C11	C16	C15	179.8°	179.9°
C10	C11	C12	C13	179.6°	179.8°
C11	C10	C9	H91C	65.3°	60.0°
C11	C10	C9	H92C	54.9°	60.0°
C11	C10	H101	H102	117.9°	119.9°
C10	C11	C16	H16	0.2°	0.0°
C10	C11	C12	H12	0.4°	0.1°
C11	C16	C15	H16	180.0°	179.9°
C11	C16	C15	C14	0.5°	0.0°
C16	C11	C12	C13	0.1°	0.4°
C16	C11	C10	H101	155.7°	30.0°
C16	C11	C10	H102	37.0°	150.0°
C16	C11	C12	H12	179.9°	179.7°
C11	C16	C15	H15	179.5°	180.0°
C12	C11	C16	C15	0.3°	0.3°
C11	C12	C13	C14	0.0°	0.4°
C11	C12	C13	H12	180.0°	179.9°
C12	C11	C10	H101	23.8°	149.8°
C12	C11	C10	H102	142.4°	29.8°
C12	C11	C16	H16	179.6°	179.8°
C11	C12	C13	H13	180.0°	179.8°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	0.4°	0.0°
C16	C15	C14	H14	179.6°	180.0°
C15	C14	C13	H14	180.0°	180.0°
C15	C14	C13	C12	0.2°	0.1°
C14	C15	C16	H16	179.5°	180.0°
C15	C14	C13	H13	179.8°	180.0°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	H12	180.0°	179.8°
C13	C14	C15	H15	179.6°	180.0°
C12	C13	C14	H14	179.8°	179.8°
H5	C5	C4	H4	0.8°	0.0°
H91C	C9	C10	H101	174.0°	180.0°
H91C	C9	C10	H102	55.4°	60.0°
H92C	C9	C10	H101	65.8°	60.0°
H92C	C9	C10	H102	175.6°	180.0°
H16	C16	C15	H15	0.5°	0.0°
H12	C12	C13	H13	0.0°	0.1°
H15	C15	C14	H14	0.4°	0.0°
H14	C14	C13	H13	0.2°	0.0°

Release date:	2013-02-08
Definition date:	2012-12-04
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	3ZEB