Obsolete: 3JI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C7	doub	0.00Å	1.22Å
C7	N2	sing	0.00Å	1.34Å
C7	C8	sing	0.00Å	1.52Å
N2	C6	sing	0.00Å	1.43Å
C6	C5	sing	0.00Å	1.40Å	Aromatic
C6	C2	doub	0.00Å	1.42Å	Aromatic
C5	N1	doub	0.00Å	1.35Å	Aromatic
N1	C4	sing	0.00Å	1.34Å	Aromatic
C4	C3	doub	0.00Å	1.39Å	Aromatic
C3	C2	sing	0.00Å	1.39Å	Aromatic
C2	C1	sing	0.00Å	1.50Å
C1	O2	doub	0.00Å	1.22Å
C1	O1	sing	0.00Å	1.33Å
C8	C9	sing	0.00Å	1.53Å
C9	C10	sing	0.00Å	1.53Å
C10	C11	sing	0.00Å	1.51Å
C11	C16	sing	0.00Å	1.39Å	Aromatic
C11	C12	doub	0.00Å	1.39Å	Aromatic
C16	C15	doub	0.00Å	1.39Å	Aromatic
C15	C14	sing	0.00Å	1.39Å	Aromatic
C14	C13	doub	0.00Å	1.39Å	Aromatic
C13	C12	sing	0.00Å	1.39Å	Aromatic
N1	O1L	sing	0.00Å	2.27Å
N2	H2	sing	0.00Å	1.00Å
C8	H81C	sing	0.00Å	1.10Å
C8	H82C	sing	0.00Å	1.10Å
C5	H5	sing	0.00Å	1.08Å
C4	H4	sing	0.00Å	1.08Å
C3	H3	sing	0.00Å	1.08Å
O1	H1	sing	0.00Å	0.95Å
C9	H91C	sing	0.00Å	1.10Å
C9	H92C	sing	0.00Å	1.10Å
C10	H101	sing	0.00Å	1.10Å
C10	H102	sing	0.00Å	1.10Å
C16	H16	sing	0.00Å	1.08Å
C12	H12	sing	0.00Å	1.08Å
C15	H15	sing	0.00Å	1.08Å
C14	H14	sing	0.00Å	1.08Å
C13	H13	sing	0.00Å	1.08Å
O1L	H1L	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C7	N2	124.1°	90.0°
O3	C7	C8	120.0°	90.0°
N2	C7	C8	115.9°	90.0°
C7	N2	C6	125.7°	90.0°
C7	N2	H2	117.1°	90.0°
C7	C8	C9	109.3°	90.0°
C7	C8	H81C	109.5°	90.0°
C7	C8	H82C	109.5°	90.0°
N2	C6	C5	123.4°	90.0°
N2	C6	C2	118.9°	90.0°
C6	N2	H2	117.1°	90.0°
C5	C6	C2	117.7°	90.0°
C6	C5	N1	123.3°	90.0°
C6	C5	H5	118.3°	90.0°
C6	C2	C3	118.7°	90.0°
C6	C2	C1	121.7°	90.0°
C5	N1	C4	117.7°	90.0°
C5	N1	O1L	120.4°	90.0°
N1	C5	H5	118.3°	90.0°
N1	C4	C3	123.8°	90.0°
C4	N1	O1L	120.9°	90.0°
N1	C4	H4	118.1°	90.0°
C4	C3	C2	118.9°	90.0°
C3	C4	H4	118.1°	90.0°
C4	C3	H3	120.6°	90.0°
C3	C2	C1	119.6°	90.0°
C2	C3	H3	120.6°	90.0°
C2	C1	O2	120.9°	90.0°
C2	C1	O1	115.5°	90.0°
O2	C1	O1	123.6°	90.0°
C1	O1	H1	109.5°	90.0°
C8	C9	C10	112.1°	90.0°
C9	C8	H81C	109.5°	90.0°
C9	C8	H82C	109.5°	90.0°
C8	C9	H91C	108.8°	90.0°
C8	C9	H92C	108.8°	90.0°
C9	C10	C11	109.8°	90.0°
C10	C9	H91C	108.8°	90.0°
C10	C9	H92C	108.8°	90.0°
C9	C10	H101	109.4°	90.0°
C9	C10	H102	109.4°	90.0°
C10	C11	C16	120.2°	90.0°
C10	C11	C12	120.1°	90.0°
C11	C10	H101	109.4°	90.0°
C11	C10	H102	109.4°	90.0°
C16	C11	C12	119.6°	90.0°
C11	C16	C15	120.2°	90.0°
C11	C16	H16	119.9°	90.0°
C11	C12	C13	120.1°	90.0°
C11	C12	H12	120.0°	90.0°
C16	C15	C14	120.1°	90.0°
C15	C16	H16	119.9°	90.0°
C16	C15	H15	120.0°	90.0°
C15	C14	C13	119.8°	90.0°
C14	C15	H15	119.9°	90.0°
C15	C14	H14	120.1°	90.0°
C14	C13	C12	120.2°	90.0°
C13	C14	H14	120.1°	90.0°
C14	C13	H13	119.9°	90.0°
C13	C12	H12	119.9°	90.0°
C12	C13	H13	119.9°	90.0°
N1	O1L	H1L	109.5°	90.0°
H81C	C8	H82C	109.5°	90.0°
H91C	C9	H92C	109.5°	90.0°
H101	C10	H102	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C7	N2	C8	179.0°	90.0°
O3	C7	N2	C6	3.5°	90.0°
O3	C7	C8	C9	60.1°	90.0°
O3	C7	N2	H2	176.5°	90.0°
O3	C7	C8	H81C	179.9°	90.0°
O3	C7	C8	H82C	59.9°	90.0°
C7	N2	C6	H2	180.0°	90.0°
C7	N2	C6	C5	4.3°	90.0°
C7	N2	C6	C2	173.9°	90.0°
N2	C7	C8	C9	119.0°	90.0°
N2	C7	C8	H81C	1.0°	90.0°
N2	C7	C8	H82C	121.0°	90.0°
C8	C7	N2	C6	175.5°	90.0°
C7	C8	C9	H81C	120.0°	90.0°
C7	C8	C9	H82C	120.0°	90.0°
C7	C8	C9	C10	174.9°	90.0°
C8	C7	N2	H2	4.5°	90.0°
C7	C8	H81C	H82C	120.1°	90.0°
C7	C8	C9	H91C	64.7°	90.0°
C7	C8	C9	H92C	54.5°	90.0°
N2	C6	C5	C2	178.2°	90.0°
N2	C6	C5	N1	179.0°	90.0°
N2	C6	C2	C3	179.0°	90.0°
N2	C6	C2	C1	1.4°	90.0°
N2	C6	C5	H5	1.0°	90.0°
C6	C5	N1	H5	180.0°	90.0°
C6	C5	N1	C4	0.6°	90.0°
C5	C6	C2	C3	0.7°	90.0°
C5	C6	C2	C1	179.7°	90.0°
C6	C5	N1	O1L	168.4°	90.0°
C5	C6	N2	H2	175.7°	90.0°
C2	C6	C5	N1	0.8°	90.0°
C6	C2	C3	C4	0.4°	90.0°
C6	C2	C3	C1	179.6°	90.0°
C6	C2	C1	O2	29.6°	90.0°
C6	C2	C1	O1	150.2°	90.0°
C2	C6	N2	H2	6.1°	90.0°
C2	C6	C5	H5	179.2°	90.0°
C6	C2	C3	H3	179.6°	90.0°
C5	N1	C4	O1L	168.9°	90.0°
C5	N1	C4	C3	0.2°	90.0°
C5	N1	C4	H4	179.8°	90.0°
C5	N1	O1L	H1L	180.0°	90.0°
N1	C4	C3	H4	180.0°	90.0°
N1	C4	C3	C2	0.1°	90.0°
C4	N1	C5	H5	179.4°	90.0°
N1	C4	C3	H3	179.9°	90.0°
C4	N1	O1L	H1L	11.4°	90.0°
C4	C3	C2	H3	180.0°	90.0°
C4	C3	C2	C1	179.9°	90.0°
C3	C4	N1	O1L	168.7°	90.0°
C3	C2	C1	O2	150.9°	90.0°
C3	C2	C1	O1	29.3°	90.0°
C2	C3	C4	H4	179.9°	90.0°
C2	C1	O2	O1	179.8°	90.0°
C1	C2	C3	H3	0.1°	90.0°
C2	C1	O1	H1	179.8°	90.0°
O2	C1	O1	H1	0.0°	90.0°
C8	C9	C10	H91C	120.4°	90.0°
C8	C9	C10	H92C	120.4°	90.0°
C8	C9	C10	C11	179.2°	90.0°
C9	C8	H81C	H82C	120.1°	90.0°
C8	C9	H91C	H92C	118.8°	90.0°
C8	C9	C10	H101	60.8°	90.0°
C8	C9	C10	H102	59.1°	90.0°
C9	C10	C11	H101	120.0°	90.0°
C9	C10	C11	H102	120.1°	90.0°
C9	C10	C11	C16	97.0°	90.0°
C9	C10	C11	C12	83.0°	90.0°
C10	C9	C8	H81C	54.9°	90.0°
C10	C9	C8	H82C	65.1°	90.0°
C10	C9	H91C	H92C	118.8°	90.0°
C9	C10	H101	H102	119.9°	90.0°
C10	C11	C16	C12	180.0°	90.0°
C10	C11	C16	C15	180.0°	90.0°
C10	C11	C12	C13	179.9°	90.0°
C11	C10	C9	H91C	58.8°	90.0°
C11	C10	C9	H92C	60.4°	90.0°
C11	C10	H101	H102	119.8°	90.0°
C10	C11	C16	H16	0.1°	90.0°
C10	C11	C12	H12	0.1°	90.0°
C11	C16	C15	H16	180.0°	90.0°
C11	C16	C15	C14	0.2°	90.0°
C16	C11	C12	C13	0.0°	90.0°
C16	C11	C10	H101	23.1°	90.0°
C16	C11	C10	H102	143.0°	90.0°
C16	C11	C12	H12	179.9°	90.0°
C11	C16	C15	H15	179.8°	90.0°
C12	C11	C16	C15	0.1°	90.0°
C11	C12	C13	C14	0.0°	90.0°
C11	C12	C13	H12	180.0°	90.0°
C12	C11	C10	H101	156.9°	90.0°
C12	C11	C10	H102	37.0°	90.0°
C12	C11	C16	H16	179.9°	90.0°
C11	C12	C13	H13	180.0°	90.0°
C16	C15	C14	H15	180.0°	90.0°
C16	C15	C14	C13	0.2°	90.0°
C16	C15	C14	H14	179.8°	90.0°
C15	C14	C13	H14	180.0°	90.0°
C15	C14	C13	C12	0.1°	90.0°
C14	C15	C16	H16	179.8°	90.0°
C15	C14	C13	H13	179.9°	90.0°
C14	C13	C12	H13	180.0°	90.0°
C14	C13	C12	H12	180.0°	90.0°
C13	C14	C15	H15	179.8°	90.0°
C12	C13	C14	H14	179.9°	90.0°
O1L	N1	C5	H5	11.6°	90.0°
O1L	N1	C4	H4	11.3°	90.0°
H81C	C8	C9	H91C	175.3°	90.0°
H81C	C8	C9	H92C	65.5°	90.0°
H82C	C8	C9	H91C	55.3°	90.0°
H82C	C8	C9	H92C	174.5°	90.0°
H4	C4	C3	H3	0.1°	90.0°
H91C	C9	C10	H101	178.8°	90.0°
H91C	C9	C10	H102	61.3°	90.0°
H92C	C9	C10	H101	59.6°	90.0°
H92C	C9	C10	H102	179.5°	90.0°
H16	C16	C15	H15	0.2°	90.0°
H12	C12	C13	H13	0.0°	90.0°
H15	C15	C14	H14	0.2°	90.0°
H14	C14	C13	H13	0.1°	90.0°

Release date:	2016-01-27
Definition date:	2015-11-27
Last modified:	2019-10-21
Release status:	OBS
Processing site:	EBI
Derived from:	5FP3