D8Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C1	doub	1.38Å	1.42Å	Aromatic
N1	C1	sing	1.32Å	1.35Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	N1	doub	1.32Å	1.36Å	Aromatic
CL1	C12	sing	1.74Å	1.73Å
C3	C2	sing	1.39Å	1.41Å	Aromatic
N2	C2	sing	1.39Å	1.36Å
N2	HN2	sing	0.97Å	1.00Å
N2	HN2A	sing	0.97Å	1.00Å
C6	C3	sing	1.51Å	1.52Å
C3	C4	doub	1.38Å	1.42Å	Aromatic
C4	C5	sing	1.39Å	1.42Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	C6	sing	1.53Å	1.57Å
C6	H6	sing	1.09Å	1.10Å
C6	H6A	sing	1.09Å	1.10Å
C8	C7	sing	1.51Å	1.53Å
C7	H7	sing	1.09Å	1.10Å
C7	H7A	sing	1.09Å	1.10Å
C13	C8	doub	1.38Å	1.43Å	Aromatic
C8	C9	sing	1.38Å	1.42Å	Aromatic
C10	C9	doub	1.38Å	1.42Å	Aromatic
C9	H9	sing	1.08Å	1.08Å
C11	C10	sing	1.38Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.08Å
C12	C11	doub	1.38Å	1.42Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	C13	sing	1.38Å	1.43Å	Aromatic
C13	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C1	N1	119.9°	120.8°
C5	C1	H1	120.0°	119.6°
C1	C5	C4	118.4°	119.4°
C1	C5	H5	120.8°	120.3°
N1	C1	H1	120.0°	119.6°
C1	N1	C2	122.4°	121.6°
N1	C2	C3	121.0°	120.6°
N1	C2	N2	119.0°	119.7°
CL1	C12	C11	119.8°	120.0°
CL1	C12	C13	120.2°	120.0°
C3	C2	N2	120.0°	119.7°
C2	C3	C6	122.0°	120.4°
C2	C3	C4	117.7°	119.2°
C2	N2	HN2	109.5°	120.0°
C2	N2	HN2A	109.4°	120.0°
HN2	N2	HN2A	109.5°	120.0°
C6	C3	C4	120.3°	120.4°
C3	C6	C7	112.0°	109.5°
C3	C6	H6	108.6°	109.5°
C3	C6	H6A	108.6°	109.5°
C3	C4	C5	120.6°	118.5°
C3	C4	H4	119.7°	120.8°
C5	C4	H4	119.7°	120.8°
C4	C5	H5	120.8°	120.3°
C7	C6	H6	108.6°	109.5°
C7	C6	H6A	108.6°	109.5°
C6	C7	C8	112.3°	109.5°
C6	C7	H7	108.5°	109.5°
C6	C7	H7A	108.5°	109.5°
H6	C6	H6A	110.4°	109.5°
C8	C7	H7	108.5°	109.5°
C8	C7	H7A	108.6°	109.5°
C7	C8	C13	121.0°	120.0°
C7	C8	C9	119.3°	120.0°
H7	C7	H7A	110.4°	109.4°
C13	C8	C9	119.8°	120.0°
C8	C13	C12	120.0°	119.9°
C8	C13	H13	120.0°	120.0°
C8	C9	C10	120.2°	120.0°
C8	C9	H9	119.9°	119.9°
C10	C9	H9	119.9°	120.0°
C9	C10	C11	120.0°	120.0°
C9	C10	H10	120.0°	120.0°
C11	C10	H10	120.0°	120.0°
C10	C11	C12	120.0°	120.0°
C10	C11	H11	120.0°	119.9°
C12	C11	H11	120.0°	120.0°
C11	C12	C13	120.0°	120.0°
C12	C13	H13	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C1	N1	H1	180.0°	179.8°
C5	C1	N1	C2	0.1°	0.1°
C1	C5	C4	C3	0.0°	0.4°
C1	C5	C4	H5	180.0°	179.6°
C1	C5	C4	H4	180.0°	179.7°
C1	N1	C2	C3	0.3°	0.1°
C1	N1	C2	N2	179.3°	179.9°
N1	C1	C5	C4	0.1°	0.4°
N1	C1	C5	H5	180.0°	180.0°
H1	C1	N1	C2	180.0°	179.9°
H1	C1	C5	C4	179.9°	179.8°
H1	C1	C5	H5	0.1°	0.2°
N1	C2	C3	N2	179.6°	179.9°
N1	C2	N2	HN2	0.0°	0.1°
N1	C2	N2	HN2A	120.0°	180.0°
N1	C2	C3	C6	179.4°	179.9°
N1	C2	C3	C4	0.3°	0.1°
CL1	C12	C13	C8	179.2°	179.7°
CL1	C12	C11	C10	179.5°	180.0°
CL1	C12	C11	C13	179.5°	179.7°
CL1	C12	C11	H11	0.5°	0.1°
CL1	C12	C13	H13	0.8°	0.0°
C3	C2	N2	HN2	179.6°	180.0°
C3	C2	N2	HN2A	59.6°	0.0°
C2	C3	C6	C4	179.7°	180.0°
C2	C3	C4	C5	0.2°	0.2°
C2	C3	C4	H4	179.8°	180.0°
C2	C3	C6	C7	76.3°	85.0°
C2	C3	C6	H6	43.7°	155.0°
C2	C3	C6	H6A	163.7°	35.0°
C2	N2	HN2	HN2A	120.0°	180.0°
N2	C2	C3	C6	1.0°	0.0°
N2	C2	C3	C4	179.3°	180.0°
C6	C3	C4	C5	179.5°	179.8°
C6	C3	C4	H4	0.5°	0.0°
C3	C6	C7	H6	120.0°	120.0°
C3	C6	C7	H6A	120.0°	120.0°
C3	C6	H6	H6A	119.0°	120.0°
C3	C6	C7	C8	80.2°	180.0°
C3	C6	C7	H7	39.8°	60.0°
C3	C6	C7	H7A	159.8°	60.0°
C3	C4	C5	H4	180.0°	179.8°
C3	C4	C5	H5	180.0°	179.9°
C4	C3	C6	C7	103.4°	95.0°
C4	C3	C6	H6	136.6°	25.0°
C4	C3	C6	H6A	16.6°	145.0°
H4	C4	C5	H5	0.0°	0.1°
C7	C6	H6	H6A	118.9°	120.0°
C6	C7	C8	H7	120.0°	120.0°
C6	C7	C8	H7A	120.0°	120.0°
C6	C7	H7	H7A	118.8°	120.0°
C6	C7	C8	C13	62.2°	90.3°
C6	C7	C8	C9	117.0°	90.0°
H6	C6	C7	C8	159.8°	60.0°
H6	C6	C7	H7	80.2°	180.0°
H6	C6	C7	H7A	39.8°	60.0°
H6A	C6	C7	C8	39.8°	60.0°
H6A	C6	C7	H7	159.8°	60.0°
H6A	C6	C7	H7A	80.3°	180.0°
C8	C7	H7	H7A	118.9°	120.0°
C7	C8	C13	C9	179.3°	179.7°
C7	C8	C9	C10	179.0°	180.0°
C7	C8	C9	H9	1.0°	0.0°
C7	C8	C13	C12	178.8°	179.7°
C7	C8	C13	H13	1.2°	0.0°
H7	C7	C8	C13	177.8°	149.7°
H7	C7	C8	C9	2.9°	30.0°
H7A	C7	C8	C13	57.8°	29.7°
H7A	C7	C8	C9	123.0°	150.0°
C13	C8	C9	C10	0.3°	0.3°
C13	C8	C9	H9	179.7°	179.7°
C8	C13	C12	C11	0.3°	0.6°
C8	C13	C12	H13	180.0°	179.7°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	0.1°	0.1°
C8	C9	C10	H10	179.9°	180.0°
C9	C8	C13	C12	0.4°	0.6°
C9	C8	C13	H13	179.5°	179.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C9	C10	C11	H11	179.9°	179.9°
H9	C9	C10	C11	180.0°	180.0°
H9	C9	C10	H10	0.1°	0.0°
C10	C11	C12	H11	180.0°	179.9°
C10	C11	C12	C13	0.1°	0.3°
H10	C10	C11	C12	180.0°	180.0°
H10	C10	C11	H11	0.1°	0.1°
C11	C12	C13	H13	179.7°	179.7°
H11	C11	C12	C13	180.0°	179.8°

Definition date:	2009-11-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3KMY