CIU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.55Å
C1	C6	sing	1.53Å	1.61Å
C1	HC11	sing	1.09Å	1.11Å
C1	HC12	sing	1.09Å	1.12Å
C2	C3	sing	1.53Å	1.60Å
C2	HC21	sing	1.09Å	1.12Å
C2	HC22	sing	1.09Å	1.11Å
C3	C4	sing	1.53Å	1.61Å
C3	N1	sing	1.46Å	1.50Å
C3	HC31	sing	1.09Å	1.12Å
C4	C5	sing	1.53Å	1.59Å
C4	HC41	sing	1.09Å	1.11Å
C4	HC42	sing	1.09Å	1.11Å
C5	C6	sing	1.53Å	1.62Å
C5	HC51	sing	1.09Å	1.12Å
C5	HC52	sing	1.09Å	1.11Å
C6	HC61	sing	1.09Å	1.11Å
C6	HC62	sing	1.09Å	1.12Å
N1	C7	sing	1.35Å	1.30Å
N1	HN1	sing	0.97Å	1.02Å
C7	O2	doub	1.22Å	1.22Å
C7	N2	sing	1.35Å	1.33Å
N2	C8	sing	1.40Å	1.43Å
N2	HN2	sing	0.97Å	1.02Å
C8	C9	doub	1.39Å	1.41Å	Aromatic
C8	C13	sing	1.39Å	1.44Å	Aromatic
I4	C11	sing	2.09Å	2.27Å
C9	C10	sing	1.38Å	1.41Å	Aromatic
C9	H9	sing	1.08Å	1.10Å
C10	C11	doub	1.38Å	1.44Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	sing	1.38Å	1.47Å	Aromatic
C12	C13	doub	1.38Å	1.42Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	H13	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	113.8°	109.4°
C2	C1	HC11	110.6°	109.4°
C2	C1	HC12	110.6°	109.4°
C1	C2	C3	111.8°	109.5°
C1	C2	HC21	111.3°	109.5°
C1	C2	HC22	111.4°	109.4°
C6	C1	HC11	110.7°	109.5°
C6	C1	HC12	110.6°	109.5°
C1	C6	C5	115.3°	109.4°
C1	C6	HC61	110.1°	109.4°
C1	C6	HC62	110.0°	109.5°
HC11	C1	HC12	99.6°	109.5°
C3	C2	HC21	111.3°	109.5°
C3	C2	HC22	111.3°	109.4°
C2	C3	C4	111.8°	109.5°
C2	C3	N1	107.5°	109.5°
C2	C3	HC31	109.9°	109.4°
HC21	C2	HC22	99.0°	109.5°
C4	C3	N1	111.3°	109.5°
C4	C3	HC31	106.0°	109.4°
C3	C4	C5	111.8°	109.5°
C3	C4	HC41	111.3°	109.5°
C3	C4	HC42	111.3°	109.5°
N1	C3	HC31	110.4°	109.5°
C3	N1	C7	129.2°	120.0°
C3	N1	HN1	105.3°	120.0°
C5	C4	HC41	111.4°	109.4°
C5	C4	HC42	111.3°	109.5°
C4	C5	C6	112.0°	109.5°
C4	C5	HC51	111.3°	109.5°
C4	C5	HC52	111.3°	109.5°
HC41	C4	HC42	99.0°	109.5°
C6	C5	HC51	111.3°	109.5°
C6	C5	HC52	111.3°	109.4°
C5	C6	HC61	110.1°	109.5°
C5	C6	HC62	110.1°	109.5°
HC51	C5	HC52	99.0°	109.4°
HC61	C6	HC62	100.2°	109.4°
C7	N1	HN1	105.3°	120.0°
N1	C7	O2	114.4°	120.0°
N1	C7	N2	121.2°	120.0°
O2	C7	N2	124.4°	120.0°
C7	N2	C8	135.9°	120.0°
C7	N2	HN2	106.7°	120.0°
C8	N2	HN2	117.4°	120.0°
N2	C8	C9	121.7°	120.1°
N2	C8	C13	118.3°	120.0°
C9	C8	C13	120.0°	119.9°
C8	C9	C10	121.2°	119.9°
C8	C9	H9	119.6°	120.1°
C8	C13	C12	119.8°	119.9°
C8	C13	H13	120.8°	120.1°
I4	C11	C10	119.4°	120.0°
I4	C11	C12	122.5°	119.9°
C10	C9	H9	119.2°	120.0°
C9	C10	C11	120.6°	120.1°
C9	C10	H10	118.6°	119.9°
C11	C10	H10	120.7°	120.0°
C10	C11	C12	118.1°	120.1°
C11	C12	C13	120.2°	120.1°
C11	C12	H12	121.7°	120.0°
C13	C12	H12	118.1°	119.9°
C12	C13	H13	119.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	HC11	125.3°	119.9°
C2	C1	C6	HC12	125.3°	120.0°
C2	C1	HC11	HC12	116.5°	120.0°
C1	C2	C3	HC21	125.2°	120.0°
C1	C2	C3	HC22	125.3°	119.9°
C1	C2	HC21	HC22	117.3°	120.0°
C1	C2	C3	C4	56.7°	60.0°
C1	C2	C3	N1	179.1°	180.0°
C1	C2	C3	HC31	60.7°	60.0°
C2	C1	C6	C5	45.1°	60.0°
C2	C1	C6	HC61	80.1°	180.0°
C2	C1	C6	HC62	170.4°	60.1°
C6	C1	HC11	HC12	116.5°	120.1°
C6	C1	C2	C3	50.4°	60.0°
C6	C1	C2	HC21	175.7°	180.0°
C6	C1	C2	HC22	74.9°	60.0°
C1	C6	C5	C4	44.3°	60.1°
C1	C6	C5	HC61	125.2°	119.9°
C1	C6	C5	HC62	125.2°	120.1°
C1	C6	C5	HC51	80.9°	60.0°
C1	C6	C5	HC52	169.6°	180.0°
C1	C6	HC61	HC62	115.9°	120.0°
HC11	C1	C2	C3	175.7°	60.0°
HC11	C1	C2	HC21	59.1°	60.0°
HC11	C1	C2	HC22	50.4°	179.9°
HC11	C1	C6	C5	170.4°	59.9°
HC11	C1	C6	HC61	45.2°	60.0°
HC11	C1	C6	HC62	64.4°	180.0°
HC12	C1	C2	C3	74.8°	180.0°
HC12	C1	C2	HC21	50.4°	60.0°
HC12	C1	C2	HC22	159.9°	60.0°
HC12	C1	C6	C5	80.1°	180.0°
HC12	C1	C6	HC61	154.6°	60.1°
HC12	C1	C6	HC62	45.1°	59.9°
C3	C2	HC21	HC22	117.2°	120.0°
C2	C3	C4	N1	120.2°	120.1°
C2	C3	C4	HC31	119.7°	119.9°
C2	C3	N1	HC31	119.8°	120.0°
C2	C3	C4	C5	56.7°	60.0°
C2	C3	C4	HC41	178.1°	60.0°
C2	C3	C4	HC42	68.6°	180.0°
C2	C3	N1	C7	125.4°	150.0°
C2	C3	N1	HN1	109.3°	30.0°
HC21	C2	C3	C4	178.0°	180.0°
HC21	C2	C3	N1	55.7°	60.0°
HC21	C2	C3	HC31	64.6°	60.1°
HC22	C2	C3	C4	68.6°	60.0°
HC22	C2	C3	N1	53.8°	60.1°
HC22	C2	C3	HC31	174.0°	179.9°
C4	C3	N1	HC31	117.4°	120.0°
C3	C4	C5	HC41	125.2°	120.0°
C3	C4	C5	HC42	125.3°	120.0°
C3	C4	HC41	HC42	117.2°	120.0°
C3	C4	C5	C6	49.7°	60.0°
C3	C4	C5	HC51	75.6°	60.0°
C3	C4	C5	HC52	175.0°	180.0°
C4	C3	N1	C7	111.9°	90.0°
C4	C3	N1	HN1	13.4°	90.0°
N1	C3	C4	C5	176.9°	180.0°
N1	C3	C4	HC41	57.9°	60.1°
N1	C3	C4	HC42	51.6°	60.0°
C3	N1	C7	HN1	125.3°	180.0°
C3	N1	C7	O2	18.6°	0.0°
C3	N1	C7	N2	161.6°	180.0°
HC31	C3	C4	C5	63.0°	60.0°
HC31	C3	C4	HC41	62.2°	180.0°
HC31	C3	C4	HC42	171.7°	60.0°
HC31	C3	N1	C7	5.6°	30.0°
HC31	C3	N1	HN1	130.8°	150.0°
C5	C4	HC41	HC42	117.3°	120.0°
C4	C5	C6	HC51	125.2°	120.1°
C4	C5	C6	HC52	125.3°	120.0°
C4	C5	HC51	HC52	117.2°	120.0°
C4	C5	C6	HC61	80.9°	180.0°
C4	C5	C6	HC62	169.5°	60.0°
HC41	C4	C5	C6	174.9°	60.0°
HC41	C4	C5	HC51	49.7°	179.9°
HC41	C4	C5	HC52	59.7°	60.0°
HC42	C4	C5	C6	75.5°	180.0°
HC42	C4	C5	HC51	159.2°	60.0°
HC42	C4	C5	HC52	49.8°	60.0°
C6	C5	HC51	HC52	117.2°	120.0°
C5	C6	HC61	HC62	115.9°	120.0°
HC51	C5	C6	HC61	153.8°	59.9°
HC51	C5	C6	HC62	44.3°	179.9°
HC52	C5	C6	HC61	44.4°	60.0°
HC52	C5	C6	HC62	65.2°	59.9°
N1	C7	O2	N2	179.7°	180.0°
N1	C7	N2	C8	178.6°	174.2°
N1	C7	N2	HN2	1.4°	5.8°
HN1	N1	C7	O2	143.9°	180.0°
HN1	N1	C7	N2	36.4°	0.0°
O2	C7	N2	C8	1.7°	5.8°
O2	C7	N2	HN2	178.3°	174.3°
C7	N2	C8	HN2	180.0°	180.0°
C7	N2	C8	C9	1.6°	37.4°
C7	N2	C8	C13	178.3°	142.6°
N2	C8	C9	C13	179.9°	180.0°
N2	C8	C9	C10	179.9°	180.0°
N2	C8	C9	H9	0.1°	0.1°
N2	C8	C13	C12	179.9°	179.7°
N2	C8	C13	H13	0.1°	0.0°
HN2	N2	C8	C9	178.4°	142.6°
HN2	N2	C8	C13	1.7°	37.4°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.1°	0.0°
C8	C9	C10	H10	180.0°	180.0°
C9	C8	C13	C12	0.1°	0.3°
C9	C8	C13	H13	180.0°	180.0°
C13	C8	C9	C10	0.0°	0.0°
C13	C8	C9	H9	180.0°	179.9°
C8	C13	C12	C11	0.1°	0.6°
C8	C13	C12	H13	179.9°	179.7°
C8	C13	C12	H12	179.9°	180.0°
I4	C11	C10	C9	179.2°	180.0°
I4	C11	C10	C12	179.3°	179.6°
I4	C11	C10	H10	0.7°	0.1°
I4	C11	C12	C13	179.3°	179.8°
I4	C11	C12	H12	0.7°	0.3°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.3°
H9	C9	C10	C11	179.9°	179.9°
H9	C9	C10	H10	0.0°	0.1°
C10	C11	C12	C13	0.0°	0.6°
C10	C11	C12	H12	180.0°	180.0°
H10	C10	C11	C12	180.0°	179.7°
C11	C12	C13	H12	180.0°	179.4°
C11	C12	C13	H13	180.0°	179.7°
H12	C12	C13	H13	0.0°	0.3°

Definition date:	2000-03-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1EK1