NIH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.36Å	1.38Å	Aromatic
N1	C6	sing	1.35Å	1.36Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C2	N3	doub	1.32Å	1.33Å	Aromatic
C2	N12	sing	1.37Å	1.38Å
N3	C4	sing	1.32Å	1.32Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C5	C6	sing	1.42Å	1.42Å	Aromatic
C5	C7	sing	1.47Å	1.46Å
C6	O10	doub	1.22Å	1.23Å
C7	N8	sing	1.35Å	1.35Å
C7	O9	doub	1.22Å	1.23Å
N8	O11	sing	1.42Å	1.40Å
N8	H8	sing	0.97Å	1.00Å
O11	H11	sing	0.97Å	0.95Å
N12	C13	sing	1.46Å	1.47Å
N12	H12	sing	0.97Å	1.00Å
C13	C14	sing	1.51Å	1.52Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	C19	sing	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C16	C17	doub	1.38Å	1.39Å	Aromatic
C16	C24	sing	1.51Å	1.52Å
C17	C18	sing	1.38Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C19	doub	1.38Å	1.39Å	Aromatic
C18	C20	sing	1.51Å	1.51Å
C19	H19	sing	1.08Å	1.08Å
C20	F21	sing	1.40Å	1.40Å
C20	F22	sing	1.40Å	1.39Å
C20	F23	sing	1.40Å	1.40Å
C24	F25	sing	1.40Å	1.39Å
C24	F26	sing	1.40Å	1.39Å
C24	F27	sing	1.40Å	1.39Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C6	120.2°	120.1°
C2	N1	H1	119.9°	119.9°
N1	C2	N3	120.9°	121.7°
N1	C2	N12	119.8°	119.2°
C6	N1	H1	119.9°	120.0°
N1	C6	C5	117.7°	118.4°
N1	C6	O10	122.2°	120.8°
N3	C2	N12	119.3°	119.1°
C2	N3	C4	122.1°	121.5°
C2	N12	C13	122.8°	120.0°
C2	N12	H12	118.6°	119.9°
N3	C4	C5	119.6°	119.8°
N3	C4	H4	120.2°	120.1°
C5	C4	H4	120.2°	120.1°
C4	C5	C6	119.5°	118.4°
C4	C5	C7	121.3°	120.8°
C6	C5	C7	119.2°	120.8°
C5	C6	O10	120.1°	120.8°
C5	C7	N8	115.8°	120.0°
C5	C7	O9	119.8°	120.0°
N8	C7	O9	124.3°	120.0°
C7	N8	O11	124.7°	120.0°
C7	N8	H8	117.6°	120.0°
O11	N8	H8	117.6°	120.0°
N8	O11	H11	109.5°	106.8°
C13	N12	H12	118.6°	120.1°
N12	C13	C14	113.7°	109.4°
N12	C13	H131	107.1°	109.5°
N12	C13	H132	108.1°	109.5°
C14	C13	H131	107.1°	109.5°
C14	C13	H132	108.1°	109.4°
C13	C14	C15	121.8°	120.0°
C13	C14	C19	119.6°	120.0°
H131	C13	H132	112.8°	109.5°
C15	C14	C19	118.5°	120.0°
C14	C15	C16	121.7°	120.0°
C14	C15	H15	119.1°	120.0°
C14	C19	C18	120.5°	120.0°
C14	C19	H19	119.7°	120.0°
C16	C15	H15	119.2°	120.0°
C15	C16	C17	118.9°	120.0°
C15	C16	C24	121.2°	120.0°
C17	C16	C24	119.9°	120.0°
C16	C17	C18	120.2°	120.0°
C16	C17	H17	119.9°	120.0°
C16	C24	F25	112.4°	109.4°
C16	C24	F26	107.5°	109.5°
C16	C24	F27	112.2°	109.5°
C18	C17	H17	119.9°	120.0°
C17	C18	C19	120.1°	120.0°
C17	C18	C20	119.8°	120.0°
C19	C18	C20	120.1°	120.0°
C18	C19	H19	119.7°	120.0°
C18	C20	F21	110.3°	109.5°
C18	C20	F22	110.4°	109.5°
C18	C20	F23	109.8°	109.5°
F21	C20	F22	106.4°	109.5°
F21	C20	F23	110.9°	109.5°
F22	C20	F23	109.0°	109.4°
F25	C24	F26	106.7°	109.5°
F25	C24	F27	107.8°	109.4°
F26	C24	F27	110.1°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C6	H1	180.0°	179.8°
N1	C2	N3	N12	179.5°	179.9°
N1	C2	N3	C4	0.7°	0.1°
C2	N1	C6	C5	0.0°	0.5°
C2	N1	C6	O10	179.8°	180.0°
N1	C2	N12	C13	178.1°	179.9°
N1	C2	N12	H12	1.9°	0.0°
C6	N1	C2	N3	0.7°	0.2°
C6	N1	C2	N12	178.8°	179.7°
N1	C6	C5	C4	0.6°	0.5°
N1	C6	C5	O10	179.8°	179.5°
N1	C6	C5	C7	179.5°	179.8°
H1	N1	C2	N3	179.3°	180.0°
H1	N1	C2	N12	1.2°	0.1°
H1	N1	C6	C5	180.0°	179.7°
H1	N1	C6	O10	0.2°	0.2°
C2	N3	C4	C5	0.1°	0.0°
C2	N3	C4	H4	179.9°	179.9°
N3	C2	N12	C13	1.4°	0.0°
N3	C2	N12	H12	178.6°	180.0°
N12	C2	N3	C4	178.8°	180.0°
C2	N12	C13	H12	180.0°	180.0°
C2	N12	C13	C14	69.5°	180.0°
C2	N12	C13	H131	48.7°	60.0°
C2	N12	C13	H132	170.6°	60.0°
N3	C4	C5	H4	180.0°	180.0°
N3	C4	C5	C6	0.6°	0.2°
N3	C4	C5	C7	179.5°	180.0°
C4	C5	C6	C7	179.9°	179.7°
C4	C5	C6	O10	179.6°	180.0°
C4	C5	C7	N8	141.9°	174.2°
C4	C5	C7	O9	40.7°	5.8°
H4	C4	C5	C6	179.4°	179.8°
H4	C4	C5	C7	0.5°	0.0°
C6	C5	C7	N8	38.0°	5.5°
C6	C5	C7	O9	139.4°	174.5°
C7	C5	C6	O10	0.3°	0.3°
C5	C7	N8	O9	177.2°	179.9°
C5	C7	N8	O11	179.8°	174.9°
C5	C7	N8	H8	0.2°	5.0°
C7	N8	O11	H8	180.0°	180.0°
C7	N8	O11	H11	74.1°	179.9°
O9	C7	N8	O11	2.6°	5.1°
O9	C7	N8	H8	177.4°	174.9°
H8	N8	O11	H11	105.9°	0.0°
N12	C13	C14	H131	118.2°	120.0°
N12	C13	C14	H132	120.0°	119.9°
N12	C13	H131	H132	118.8°	120.0°
N12	C13	C14	C15	5.0°	90.0°
N12	C13	C14	C19	175.6°	90.3°
H12	N12	C13	C14	110.5°	0.0°
H12	N12	C13	H131	131.3°	120.0°
H12	N12	C13	H132	9.4°	119.9°
C14	C13	H131	H132	118.8°	120.0°
C13	C14	C15	C19	179.4°	179.7°
C13	C14	C15	C16	179.5°	180.0°
C13	C14	C15	H15	0.5°	0.0°
C13	C14	C19	C18	179.7°	179.8°
C13	C14	C19	H19	0.3°	0.3°
H131	C13	C14	C15	123.1°	30.0°
H131	C13	C14	C19	57.5°	149.7°
H132	C13	C14	C15	115.0°	150.0°
H132	C13	C14	C19	64.4°	29.6°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	1.7°	0.0°
C14	C15	C16	C24	179.9°	179.9°
C15	C14	C19	C18	0.2°	0.5°
C15	C14	C19	H19	179.7°	180.0°
C19	C14	C15	C16	1.1°	0.3°
C19	C14	C15	H15	178.9°	179.7°
C14	C19	C18	C17	0.0°	0.5°
C14	C19	C18	H19	180.0°	179.5°
C14	C19	C18	C20	179.9°	179.7°
C15	C16	C17	C24	178.4°	179.9°
C15	C16	C17	C18	1.5°	0.1°
C15	C16	C17	H17	178.6°	179.9°
C15	C16	C24	F25	25.7°	90.0°
C15	C16	C24	F26	142.9°	150.0°
C15	C16	C24	F27	96.0°	29.9°
H15	C15	C16	C17	178.3°	180.0°
H15	C15	C16	C24	0.1°	0.1°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C19	0.7°	0.2°
C16	C17	C18	C20	179.3°	180.0°
C17	C16	C24	F25	152.8°	90.0°
C17	C16	C24	F26	35.6°	29.9°
C17	C16	C24	F27	85.6°	150.0°
C24	C16	C17	C18	179.9°	180.0°
C24	C16	C17	H17	0.1°	0.0°
C16	C24	F25	F26	117.7°	120.0°
C16	C24	F25	F27	124.1°	120.0°
C16	C24	F26	F27	122.5°	120.0°
C17	C18	C19	C20	179.9°	179.8°
C17	C18	C19	H19	179.9°	180.0°
C17	C18	C20	F21	26.6°	0.0°
C17	C18	C20	F22	90.8°	120.0°
C17	C18	C20	F23	149.1°	120.0°
H17	C17	C18	C19	179.4°	179.8°
H17	C17	C18	C20	0.7°	0.0°
C19	C18	C20	F21	153.4°	179.8°
C19	C18	C20	F22	89.3°	59.8°
C19	C18	C20	F23	30.8°	60.2°
C20	C18	C19	H19	0.1°	0.2°
C18	C20	F21	F22	119.7°	120.0°
C18	C20	F21	F23	121.9°	120.0°
C18	C20	F22	F23	120.6°	120.0°
F21	C20	F22	F23	119.7°	120.0°
F25	C24	F26	F27	116.7°	120.0°

Release date:	2013-11-13
Definition date:	2005-10-17
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI