12I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.31Å	1.34Å	Aromatic
N1	C3	doub	1.34Å	1.35Å	Aromatic
C2	N9	doub	1.32Å	1.35Å	Aromatic
C3	C4	sing	1.42Å	1.49Å	Aromatic
C3	C17	sing	1.40Å	1.39Å	Aromatic
N3	C8	sing	1.38Å	1.43Å
N3	C9	sing	1.47Å	1.47Å
N3	C12	sing	1.47Å	1.46Å
C4	C5	sing	1.40Å	1.40Å	Aromatic
C4	C8	doub	1.42Å	1.51Å	Aromatic
N4	C10	sing	1.47Å	1.46Å
N4	C11	sing	1.47Å	1.45Å
N4	C13	sing	1.47Å	1.46Å
C5	C6	doub	1.36Å	1.40Å	Aromatic
C6	C7	sing	1.39Å	1.39Å	Aromatic
C7	C17	doub	1.36Å	1.39Å	Aromatic
C8	N9	sing	1.33Å	1.36Å	Aromatic
C9	C10	sing	1.53Å	1.53Å
C11	C12	sing	1.53Å	1.53Å
C2	H2	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C9	H91C	sing	1.09Å	1.10Å
C9	H92C	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C13	H133	sing	1.09Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C3	121.3°	120.5°
N1	C2	N9	122.0°	122.9°
N1	C2	H2	119.0°	118.6°
N1	C3	C4	120.1°	118.7°
N1	C3	C17	119.4°	122.0°
C2	N9	C8	124.8°	121.5°
N9	C2	H2	119.0°	118.5°
C4	C3	C17	120.6°	119.3°
C3	C4	C5	116.6°	119.7°
C3	C4	C8	116.1°	118.2°
C3	C17	C7	120.3°	119.6°
C3	C17	H17	119.9°	120.2°
C8	N3	C9	118.8°	111.0°
C8	N3	C12	123.4°	111.0°
N3	C8	C4	128.1°	120.9°
N3	C8	N9	116.1°	120.9°
C9	N3	C12	117.8°	110.9°
N3	C9	C10	107.1°	109.4°
N3	C9	H91C	110.0°	109.5°
N3	C9	H92C	110.1°	109.5°
N3	C12	C11	109.5°	109.4°
N3	C12	H121	109.5°	109.5°
N3	C12	H122	109.4°	109.5°
C5	C4	C8	127.3°	122.1°
C4	C5	C6	120.7°	119.5°
C4	C5	H5	119.6°	120.3°
C4	C8	N9	115.7°	118.2°
C10	N4	C11	120.6°	110.9°
C10	N4	C13	119.7°	110.9°
N4	C10	C9	107.4°	109.3°
N4	C10	H101	110.0°	109.6°
N4	C10	H102	110.0°	109.5°
C11	N4	C13	119.7°	111.0°
N4	C11	C12	107.0°	109.3°
N4	C11	H111	110.1°	109.5°
N4	C11	H112	110.1°	109.5°
N4	C13	H131	109.5°	109.5°
N4	C13	H132	109.5°	109.4°
N4	C13	H133	109.5°	109.5°
C5	C6	C7	122.1°	120.9°
C6	C5	H5	119.7°	120.2°
C5	C6	H6	118.9°	119.6°
C6	C7	C17	119.7°	121.0°
C7	C6	H6	119.0°	119.5°
C6	C7	H7	120.2°	119.5°
C7	C17	H17	119.8°	120.2°
C17	C7	H7	120.2°	119.5°
C10	C9	H91C	110.1°	109.5°
C10	C9	H92C	110.1°	109.5°
C9	C10	H101	110.0°	109.4°
C9	C10	H102	110.0°	109.5°
C11	C12	H121	109.5°	109.5°
C11	C12	H122	109.5°	109.5°
C12	C11	H111	110.1°	109.5°
C12	C11	H112	110.1°	109.5°
H91C	C9	H92C	109.5°	109.5°
H121	C12	H122	109.4°	109.4°
H101	C10	H102	109.5°	109.5°
H111	C11	H112	109.4°	109.5°
H131	C13	H132	109.4°	109.4°
H131	C13	H133	109.5°	109.5°
H132	C13	H133	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N9	H2	180.0°	180.0°
C2	N1	C3	C4	0.3°	0.0°
C2	N1	C3	C17	179.7°	180.0°
N1	C2	N9	C8	0.1°	0.0°
C3	N1	C2	N9	0.4°	0.0°
N1	C3	C4	C17	179.9°	180.0°
N1	C3	C4	C5	179.7°	180.0°
N1	C3	C4	C8	0.2°	0.0°
N1	C3	C17	C7	179.8°	180.0°
C3	N1	C2	H2	179.6°	180.0°
N1	C3	C17	H17	0.2°	0.0°
C2	N9	C8	N3	179.4°	180.0°
C2	N9	C8	C4	0.5°	0.0°
C3	C4	C8	N3	179.2°	180.0°
C3	C4	C5	C8	179.5°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C4	C3	C17	C7	0.2°	0.0°
C3	C4	C8	N9	0.6°	0.0°
C4	C3	C17	H17	179.8°	180.0°
C3	C4	C5	H5	179.7°	179.9°
C17	C3	C4	C5	0.3°	0.0°
C17	C3	C4	C8	179.9°	180.0°
C3	C17	C7	C6	0.0°	0.0°
C3	C17	C7	H17	180.0°	180.0°
C3	C17	C7	H7	179.9°	180.0°
C8	N3	C9	C12	178.6°	123.9°
N3	C8	C4	C5	1.3°	0.0°
N3	C8	C4	N9	178.7°	180.0°
C8	N3	C9	C10	128.7°	176.8°
C8	N3	C12	C11	174.7°	176.8°
C8	N3	C9	H91C	111.7°	63.3°
C8	N3	C9	H92C	9.0°	56.8°
C8	N3	C12	H121	65.3°	56.8°
C8	N3	C12	H122	54.6°	63.2°
C9	N3	C8	C4	179.5°	143.4°
N3	C9	C10	N4	56.8°	58.4°
C9	N3	C8	N9	1.9°	36.6°
N3	C9	C10	H91C	119.6°	119.9°
N3	C9	C10	H92C	119.6°	120.0°
C9	N3	C12	C11	3.9°	59.3°
N3	C9	H91C	H92C	121.1°	120.1°
C9	N3	C12	H121	116.1°	179.3°
C9	N3	C12	H122	123.9°	60.7°
N3	C9	C10	H101	62.9°	61.6°
N3	C9	C10	H102	176.5°	178.3°
C12	N3	C8	C4	2.0°	92.7°
N3	C12	C11	N4	53.0°	58.4°
C12	N3	C8	N9	176.7°	87.3°
C12	N3	C9	C10	52.7°	59.3°
N3	C12	C11	H121	120.0°	120.0°
N3	C12	C11	H122	120.0°	120.0°
C12	N3	C9	H91C	66.9°	60.6°
C12	N3	C9	H92C	172.3°	179.3°
N3	C12	H121	H122	119.9°	120.1°
N3	C12	C11	H111	66.6°	178.4°
N3	C12	C11	H112	172.7°	61.6°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	0.1°	0.0°
C5	C4	C8	N9	180.0°	179.9°
C4	C5	C6	H6	179.9°	180.0°
C8	C4	C5	C6	179.8°	180.0°
C8	C4	C5	H5	0.3°	0.0°
C10	N4	C11	C13	179.6°	123.8°
N4	C10	C9	H101	119.7°	120.0°
N4	C10	C9	H102	119.7°	119.9°
C10	N4	C11	C12	48.9°	59.4°
N4	C10	C9	H91C	62.8°	61.5°
N4	C10	C9	H92C	176.4°	178.4°
N4	C10	H101	H102	121.0°	120.1°
C10	N4	C11	H111	70.7°	179.3°
C10	N4	C11	H112	168.6°	60.6°
C10	N4	C13	H131	180.0°	60.0°
C10	N4	C13	H132	60.0°	180.0°
C10	N4	C13	H133	60.0°	60.0°
C11	N4	C10	C9	7.0°	59.4°
N4	C11	C12	H111	119.6°	120.0°
N4	C11	C12	H112	119.6°	120.0°
N4	C11	C12	H121	67.0°	178.4°
N4	C11	C12	H122	173.0°	61.6°
C11	N4	C10	H101	112.7°	60.6°
C11	N4	C10	H102	126.6°	179.3°
N4	C11	H111	H112	121.1°	120.1°
C11	N4	C13	H131	0.4°	63.7°
C11	N4	C13	H132	120.3°	56.2°
C11	N4	C13	H133	119.6°	176.2°
C13	N4	C10	C9	173.4°	176.8°
C13	N4	C11	C12	130.7°	176.8°
C13	N4	C10	H101	66.9°	63.2°
C13	N4	C10	H102	53.7°	56.9°
C13	N4	C11	H111	109.7°	56.9°
C13	N4	C11	H112	11.1°	63.2°
N4	C13	H131	H132	120.0°	119.9°
N4	C13	H131	H133	120.0°	120.0°
N4	C13	H132	H133	120.0°	120.0°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	C17	0.0°	0.0°
C5	C6	C7	H7	180.0°	180.0°
C6	C7	C17	H7	180.0°	180.0°
C6	C7	C17	H17	179.9°	180.0°
C7	C6	C5	H5	179.9°	180.0°
C17	C7	C6	H6	180.0°	180.0°
C8	N9	C2	H2	179.9°	180.0°
C10	C9	H91C	H92C	121.1°	120.0°
C9	C10	H101	H102	120.9°	120.0°
C11	C12	H121	H122	120.0°	120.0°
C12	C11	H111	H112	121.1°	120.0°
H17	C17	C7	H7	0.1°	0.0°
H91C	C9	C10	H101	177.5°	178.4°
H91C	C9	C10	H102	56.9°	58.4°
H92C	C9	C10	H101	56.7°	58.4°
H92C	C9	C10	H102	63.9°	61.7°
H121	C12	C11	H111	173.4°	61.6°
H121	C12	C11	H112	52.7°	58.5°
H122	C12	C11	H111	53.4°	58.4°
H122	C12	C11	H112	67.3°	178.4°
H5	C5	C6	H6	0.1°	0.1°
H131	C13	H132	H133	120.0°	120.0°
H6	C6	C7	H7	0.0°	0.0°

Release date:	2012-10-19
Definition date:	2011-11-14
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4A7G