3EJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C1	doub	1.38Å	1.38Å	Aromatic
C1	C2	sing	1.40Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C3	C2	doub	1.40Å	1.38Å	Aromatic
C2	C7	sing	1.48Å	1.47Å
C4	C3	sing	1.38Å	1.38Å	Aromatic
C3	H3	sing	1.08Å	1.08Å
C5	C4	doub	1.38Å	1.38Å	Aromatic
C4	H4	sing	1.08Å	1.08Å
C10	C5	sing	1.51Å	1.50Å
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
C7	O8	doub	1.21Å	1.26Å
C7	O9	sing	1.35Å	1.26Å
O9	HO9	sing	0.97Å	0.95Å
N11	C10	sing	1.47Å	1.45Å
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
N12	N11	sing	1.29Å	1.34Å	Aromatic
N11	N15	sing	1.29Å	1.34Å	Aromatic
N12	N13	doub	1.29Å	1.33Å	Aromatic
N13	C14	sing	1.34Å	1.37Å	Aromatic
C14	N15	doub	1.32Å	1.33Å	Aromatic
C14	C16	sing	1.48Å	1.43Å	Aromatic
C16	C17	doub	1.40Å	1.38Å	Aromatic
C16	C21	sing	1.40Å	1.38Å	Aromatic
C17	C18	sing	1.39Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.08Å
C18	C22	sing	1.48Å	1.47Å
C18	N19	doub	1.33Å	1.34Å	Aromatic
C20	N19	sing	1.32Å	1.34Å	Aromatic
C21	C20	doub	1.38Å	1.38Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	H21	sing	1.08Å	1.08Å
O26	C22	doub	1.22Å	1.22Å
C22	N23	sing	1.35Å	1.38Å
N23	C24	sing	1.47Å	1.45Å
N23	HN23	sing	0.97Å	1.00Å
C24	C25	sing	1.51Å	1.50Å
C24	H24	sing	1.09Å	1.10Å
C24	H24A	sing	1.09Å	1.10Å
C25	C31	doub	1.38Å	1.38Å	Aromatic
C25	C27	sing	1.38Å	1.38Å	Aromatic
C27	C28	doub	1.38Å	1.38Å	Aromatic
C27	H27	sing	1.08Å	1.08Å
C28	C29	sing	1.38Å	1.38Å	Aromatic
C28	H28	sing	1.08Å	1.08Å
C30	C29	doub	1.38Å	1.38Å	Aromatic
C29	H29	sing	1.08Å	1.08Å
C31	C30	sing	1.38Å	1.38Å	Aromatic
C30	F32	sing	1.35Å	1.34Å
C31	H31	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C1	C2	119.2°	119.9°
C6	C1	H1	120.4°	120.1°
C1	C6	C5	121.1°	120.1°
C1	C6	H6	119.5°	120.0°
C2	C1	H1	120.4°	120.0°
C1	C2	C3	120.0°	119.7°
C1	C2	C7	121.5°	120.2°
C3	C2	C7	118.5°	120.2°
C2	C3	C4	120.4°	119.9°
C2	C3	H3	119.8°	120.1°
C2	C7	O8	119.0°	120.0°
C2	C7	O9	113.7°	120.0°
C4	C3	H3	119.8°	120.0°
C3	C4	C5	120.0°	120.1°
C3	C4	H4	120.0°	120.0°
C5	C4	H4	120.0°	119.9°
C4	C5	C10	118.3°	119.8°
C4	C5	C6	119.3°	120.3°
C10	C5	C6	122.4°	119.9°
C5	C10	N11	111.1°	109.5°
C5	C10	H10	108.9°	109.4°
C5	C10	H10A	108.9°	109.5°
C5	C6	H6	119.5°	119.9°
O8	C7	O9	127.3°	119.9°
C7	O9	HO9	109.5°	117.0°
N11	C10	H10	108.9°	109.4°
N11	C10	H10A	108.9°	109.5°
C10	N11	N12	121.9°	125.3°
C10	N11	N15	120.6°	125.4°
H10	C10	H10A	110.0°	109.5°
N12	N11	N15	117.5°	109.4°
N11	N12	N13	103.6°	108.9°
N11	N15	C14	98.6°	107.8°
N12	N13	C14	106.3°	107.3°
N13	C14	N15	114.1°	106.6°
N13	C14	C16	122.8°	126.7°
N15	C14	C16	123.1°	126.7°
C14	C16	C17	119.6°	120.9°
C14	C16	C21	121.2°	120.9°
C17	C16	C21	119.2°	118.3°
C16	C17	C18	117.8°	118.9°
C16	C17	H17	121.1°	120.6°
C16	C21	C20	117.9°	119.2°
C16	C21	H21	121.1°	120.4°
C18	C17	H17	121.1°	120.5°
C17	C18	C22	116.8°	119.6°
C17	C18	N19	125.4°	120.6°
C22	C18	N19	117.8°	119.7°
C18	C22	O26	119.2°	120.0°
C18	C22	N23	115.3°	120.0°
C18	N19	C20	114.6°	121.9°
N19	C20	C21	125.1°	121.1°
N19	C20	H20	117.4°	119.5°
C21	C20	H20	117.5°	119.5°
C20	C21	H21	121.1°	120.4°
O26	C22	N23	125.4°	120.0°
C22	N23	C24	120.2°	120.0°
C22	N23	HN23	119.9°	120.0°
C24	N23	HN23	119.9°	120.0°
N23	C24	C25	115.6°	109.4°
N23	C24	H24	107.5°	109.4°
N23	C24	H24A	107.5°	109.4°
C25	C24	H24	107.5°	109.5°
C25	C24	H24A	107.5°	109.5°
C24	C25	C31	118.2°	120.0°
C24	C25	C27	123.3°	120.0°
H24	C24	H24A	111.4°	109.5°
C31	C25	C27	118.5°	120.0°
C25	C31	C30	120.1°	120.0°
C25	C31	H31	119.9°	120.0°
C25	C27	C28	121.4°	120.0°
C25	C27	H27	119.3°	120.0°
C28	C27	H27	119.3°	120.0°
C27	C28	C29	120.2°	120.0°
C27	C28	H28	119.9°	120.0°
C29	C28	H28	119.9°	120.0°
C28	C29	C30	118.0°	120.0°
C28	C29	H29	121.0°	120.0°
C30	C29	H29	121.0°	120.0°
C29	C30	C31	121.9°	119.9°
C29	C30	F32	119.9°	120.0°
C31	C30	F32	118.3°	120.0°
C30	C31	H31	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C1	C2	H1	180.0°	179.7°
C6	C1	C2	C3	0.1°	0.3°
C6	C1	C2	C7	179.9°	179.8°
C1	C6	C5	C4	0.0°	0.7°
C1	C6	C5	C10	179.9°	179.7°
C1	C6	C5	H6	180.0°	179.4°
C1	C2	C3	C7	179.9°	179.9°
C1	C2	C3	C4	0.1°	0.1°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	C5	0.0°	0.6°
C2	C1	C6	H6	180.0°	180.0°
C1	C2	C7	O8	32.3°	0.0°
C1	C2	C7	O9	148.3°	179.9°
H1	C1	C2	C3	179.9°	180.0°
H1	C1	C2	C7	0.1°	0.1°
H1	C1	C6	C5	180.0°	179.7°
H1	C1	C6	H6	0.0°	0.3°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	0.1°	0.1°
C2	C3	C4	H4	179.9°	180.0°
C3	C2	C7	O8	147.9°	179.9°
C3	C2	C7	O9	31.5°	0.1°
C7	C2	C3	C4	180.0°	180.0°
C7	C2	C3	H3	0.1°	0.1°
C2	C7	O8	O9	179.3°	180.0°
C2	C7	O9	HO9	179.3°	180.0°
C3	C4	C5	H4	180.0°	179.8°
C3	C4	C5	C10	179.9°	179.9°
C3	C4	C5	C6	0.0°	0.4°
H3	C3	C4	C5	179.9°	179.9°
H3	C3	C4	H4	0.1°	0.1°
C4	C5	C10	C6	179.9°	179.6°
C4	C5	C6	H6	180.0°	179.9°
C4	C5	C10	N11	168.5°	90.0°
C4	C5	C10	H10	48.5°	150.1°
C4	C5	C10	H10A	71.5°	30.1°
H4	C4	C5	C10	0.1°	0.1°
H4	C4	C5	C6	179.9°	179.7°
C10	C5	C6	H6	0.1°	0.3°
C5	C10	N11	H10	120.0°	119.9°
C5	C10	N11	H10A	120.0°	120.1°
C5	C10	H10	H10A	119.3°	120.0°
C5	C10	N11	N12	84.8°	89.7°
C5	C10	N11	N15	94.2°	90.0°
C6	C5	C10	N11	11.6°	89.7°
C6	C5	C10	H10	131.7°	30.3°
C6	C5	C10	H10A	108.4°	150.3°
O8	C7	O9	HO9	0.0°	0.1°
N11	C10	H10	H10A	119.3°	120.0°
C10	N11	N12	N15	179.0°	179.7°
C10	N11	N12	N13	179.4°	179.9°
C10	N11	N15	C14	179.5°	179.9°
H10	C10	N11	N12	155.2°	150.4°
H10	C10	N11	N15	25.8°	30.0°
H10A	C10	N11	N12	35.2°	30.3°
H10A	C10	N11	N15	145.8°	150.0°
N11	N12	N13	C14	0.1°	0.0°
N12	N11	N15	C14	0.5°	0.4°
N15	N11	N12	N13	0.4°	0.2°
N11	N15	C14	N13	0.4°	0.4°
N11	N15	C14	C16	178.4°	179.8°
N12	N13	C14	N15	0.2°	0.3°
N12	N13	C14	C16	178.2°	180.0°
N13	C14	N15	C16	178.0°	179.8°
N13	C14	C16	C17	18.0°	0.0°
N13	C14	C16	C21	164.0°	179.7°
N15	C14	C16	C17	159.9°	179.7°
N15	C14	C16	C21	18.2°	0.0°
C14	C16	C17	C21	178.1°	179.7°
C14	C16	C17	C18	178.4°	180.0°
C14	C16	C17	H17	1.6°	0.0°
C14	C16	C21	C20	178.1°	179.7°
C14	C16	C21	H21	1.9°	0.0°
C16	C17	C18	H17	180.0°	180.0°
C16	C17	C18	C22	179.2°	180.0°
C16	C17	C18	N19	0.7°	0.1°
C17	C16	C21	C20	0.1°	0.6°
C17	C16	C21	H21	179.9°	179.7°
C21	C16	C17	C18	0.3°	0.3°
C21	C16	C17	H17	179.7°	179.7°
C16	C21	C20	N19	0.2°	0.6°
C16	C21	C20	H21	180.0°	179.7°
C16	C21	C20	H20	179.8°	179.7°
C17	C18	C22	N19	178.7°	179.9°
C17	C18	N19	C20	0.7°	0.0°
C17	C18	C22	O26	10.4°	0.0°
C17	C18	C22	N23	167.1°	180.0°
H17	C17	C18	C22	0.8°	0.0°
H17	C17	C18	N19	179.3°	180.0°
C22	C18	N19	C20	179.2°	180.0°
C18	C22	O26	N23	177.2°	180.0°
C18	C22	N23	C24	176.6°	180.0°
C18	C22	N23	HN23	3.4°	0.0°
C18	N19	C20	C21	0.4°	0.3°
C18	N19	C20	H20	179.6°	180.0°
N19	C18	C22	O26	170.9°	180.0°
N19	C18	C22	N23	11.6°	0.0°
N19	C20	C21	H20	180.0°	179.7°
N19	C20	C21	H21	179.9°	179.7°
H20	C20	C21	H21	0.1°	0.0°
O26	C22	N23	C24	0.7°	0.0°
O26	C22	N23	HN23	179.2°	180.0°
C22	N23	C24	HN23	180.0°	180.0°
C22	N23	C24	C25	73.1°	180.0°
C22	N23	C24	H24	166.9°	60.0°
C22	N23	C24	H24A	46.9°	60.0°
N23	C24	C25	H24	120.0°	120.0°
N23	C24	C25	H24A	120.0°	120.0°
N23	C24	H24	H24A	117.5°	119.9°
N23	C24	C25	C31	176.0°	90.0°
N23	C24	C25	C27	4.1°	89.8°
HN23	N23	C24	C25	106.9°	0.0°
HN23	N23	C24	H24	13.1°	120.0°
HN23	N23	C24	H24A	133.1°	120.0°
C25	C24	H24	H24A	117.5°	120.1°
C24	C25	C31	C27	179.9°	179.8°
C24	C25	C27	C28	179.8°	180.0°
C24	C25	C27	H27	0.2°	0.0°
C24	C25	C31	C30	179.6°	179.7°
C24	C25	C31	H31	0.4°	0.0°
H24	C24	C25	C31	56.0°	29.9°
H24	C24	C25	C27	124.1°	150.3°
H24A	C24	C25	C31	64.0°	150.0°
H24A	C24	C25	C27	115.9°	30.2°
C31	C25	C27	C28	0.1°	0.2°
C31	C25	C27	H27	179.9°	179.8°
C25	C31	C30	C29	0.3°	0.6°
C25	C31	C30	H31	180.0°	179.7°
C25	C31	C30	F32	180.0°	179.7°
C25	C27	C28	H27	180.0°	180.0°
C25	C27	C28	C29	0.1°	0.0°
C25	C27	C28	H28	179.9°	180.0°
C27	C25	C31	C30	0.3°	0.5°
C27	C25	C31	H31	179.7°	179.8°
C27	C28	C29	H28	180.0°	180.0°
C27	C28	C29	C30	0.1°	0.0°
C27	C28	C29	H29	179.9°	180.0°
H27	C27	C28	C29	179.9°	180.0°
H27	C27	C28	H28	0.1°	0.1°
C28	C29	C30	H29	180.0°	179.9°
C28	C29	C30	C31	0.1°	0.3°
C28	C29	C30	F32	179.8°	179.9°
H28	C28	C29	C30	180.0°	180.0°
H28	C28	C29	H29	0.1°	0.1°
C29	C30	C31	F32	179.6°	179.8°
C29	C30	C31	H31	179.7°	179.7°
H29	C29	C30	C31	179.9°	179.8°
H29	C29	C30	F32	0.2°	0.0°
F32	C30	C31	H31	0.0°	0.0°

Definition date:	2009-10-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3KEJ