053

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.36Å
C6	C1	sing	1.42Å	1.51Å
C21	C1	sing	1.48Å	1.45Å
C2	C3	sing	1.40Å	1.46Å
C2	H2	sing	1.08Å	1.08Å
C3	C4	doub	1.36Å	1.35Å
C3	H3	sing	1.08Å	1.08Å
N5	C4	sing	1.36Å	1.38Å
C4	H4	sing	1.08Å	1.08Å
C6	N5	sing	1.35Å	1.38Å
N5	HN5	sing	0.97Å	1.00Å
O30	C6	doub	1.22Å	1.24Å
C12	C7	doub	1.39Å	1.40Å	Aromatic
C7	C24	sing	1.51Å	1.50Å
C7	C8	sing	1.38Å	1.40Å	Aromatic
C9	C8	doub	1.39Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
N10	C9	sing	1.32Å	1.35Å	Aromatic
C9	N31	sing	1.39Å	1.39Å
C11	N10	doub	1.32Å	1.36Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C14	C13	doub	1.39Å	1.40Å	Aromatic
C16	C13	sing	1.37Å	1.40Å	Aromatic
C13	C25	sing	1.51Å	1.48Å
C15	C14	sing	1.38Å	1.38Å	Aromatic
C14	H14	sing	1.08Å	1.08Å
C18	C15	doub	1.39Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C17	C16	doub	1.40Å	1.40Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
C21	C17	sing	1.47Å	1.41Å	Aromatic
C18	C17	sing	1.41Å	1.40Å	Aromatic
N19	C18	sing	1.38Å	1.36Å	Aromatic
C24	N19	sing	1.46Å	1.46Å
C20	N19	sing	1.38Å	1.37Å	Aromatic
C22	C20	sing	1.46Å	1.46Å
C20	C21	doub	1.39Å	1.39Å	Aromatic
O23	C22	doub	1.22Å	1.21Å
C22	O26	sing	1.35Å	1.35Å
C24	H24	sing	1.09Å	1.10Å
C24	H24A	sing	1.09Å	1.10Å
C25	F27	sing	1.40Å	1.35Å
C25	F28	sing	1.40Å	1.35Å
C25	F29	sing	1.40Å	1.34Å
O26	HO26	sing	0.97Å	0.95Å
N31	HN31	sing	0.97Å	1.00Å
N31	HN3A	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	117.9°	118.9°
C2	C1	C21	123.3°	120.5°
C1	C2	C3	121.4°	118.9°
C1	C2	H2	119.3°	120.5°
C6	C1	C21	118.8°	120.6°
C1	C6	N5	116.8°	119.8°
C1	C6	O30	121.5°	120.1°
C1	C21	C17	125.6°	126.8°
C1	C21	C20	126.4°	126.8°
C3	C2	H2	119.3°	120.5°
C2	C3	C4	119.7°	120.1°
C2	C3	H3	120.2°	119.9°
C4	C3	H3	120.2°	120.0°
C3	C4	N5	120.4°	121.2°
C3	C4	H4	119.8°	119.4°
N5	C4	H4	119.8°	119.4°
C4	N5	C6	123.8°	121.0°
C4	N5	HN5	118.1°	119.5°
C6	N5	HN5	118.1°	119.4°
N5	C6	O30	121.7°	120.1°
C12	C7	C24	117.0°	120.7°
C12	C7	C8	118.9°	118.5°
C7	C12	C11	118.2°	119.3°
C7	C12	H12	120.9°	120.4°
C24	C7	C8	124.1°	120.8°
C7	C24	N19	112.4°	109.4°
C7	C24	H24	108.5°	109.5°
C7	C24	H24A	108.5°	109.5°
C7	C8	C9	118.9°	119.1°
C7	C8	H8	120.5°	120.4°
C9	C8	H8	120.5°	120.5°
C8	C9	N10	122.5°	120.6°
C8	C9	N31	118.0°	119.7°
N10	C9	N31	119.5°	119.7°
C9	N10	C11	117.6°	121.6°
C9	N31	HN31	109.5°	120.1°
C9	N31	HN3A	109.5°	119.9°
N10	C11	C12	123.9°	120.8°
N10	C11	H11	118.0°	119.6°
C12	C11	H11	118.0°	119.6°
C11	C12	H12	120.9°	120.3°
C14	C13	C16	121.1°	120.5°
C14	C13	C25	118.1°	119.7°
C13	C14	C15	121.1°	120.7°
C13	C14	H14	119.5°	119.6°
C16	C13	C25	120.9°	119.8°
C13	C16	C17	118.9°	119.8°
C13	C16	H16	120.5°	120.1°
C13	C25	F27	111.6°	109.5°
C13	C25	F28	112.7°	109.4°
C13	C25	F29	113.8°	109.5°
C15	C14	H14	119.5°	119.7°
C14	C15	C18	117.4°	119.8°
C14	C15	H15	121.3°	120.1°
C18	C15	H15	121.3°	120.1°
C15	C18	C17	122.8°	119.2°
C15	C18	N19	130.9°	132.7°
C17	C16	H16	120.5°	120.1°
C16	C17	C21	133.8°	133.5°
C16	C17	C18	118.7°	120.0°
C21	C17	C18	107.5°	106.5°
C17	C21	C20	108.0°	106.4°
C17	C18	N19	106.3°	108.1°
C18	N19	C24	125.9°	124.9°
C18	N19	C20	112.0°	110.1°
C24	N19	C20	122.1°	125.0°
N19	C24	H24	108.5°	109.5°
N19	C24	H24A	108.5°	109.5°
N19	C20	C22	121.3°	125.5°
N19	C20	C21	106.3°	108.9°
C22	C20	C21	132.4°	125.5°
C20	C22	O23	124.1°	120.0°
C20	C22	O26	113.9°	120.0°
O23	C22	O26	121.3°	120.0°
C22	O26	HO26	109.5°	114.0°
H24	C24	H24A	110.4°	109.5°
F27	C25	F28	106.0°	109.5°
F27	C25	F29	107.3°	109.5°
F28	C25	F29	105.0°	109.4°
HN31	N31	HN3A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	C21	178.1°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.7°	0.0°
C1	C2	C3	H3	179.3°	180.0°
C2	C1	C6	N5	2.6°	0.1°
C2	C1	C6	O30	177.5°	180.0°
C2	C1	C21	C17	47.7°	90.6°
C2	C1	C21	C20	132.8°	90.1°
C6	C1	C2	C3	1.6°	0.0°
C6	C1	C2	H2	178.4°	180.0°
C1	C6	N5	C4	1.4°	0.1°
C1	C6	N5	O30	179.9°	180.0°
C1	C6	N5	HN5	178.6°	180.0°
C6	C1	C21	C17	130.4°	89.1°
C6	C1	C21	C20	49.2°	90.3°
C21	C1	C2	C3	179.6°	179.7°
C21	C1	C2	H2	0.4°	0.3°
C21	C1	C6	N5	179.3°	179.8°
C21	C1	C6	O30	0.6°	0.3°
C1	C21	C17	C16	0.7°	0.2°
C1	C21	C17	C20	179.7°	179.5°
C1	C21	C17	C18	179.8°	179.9°
C1	C21	C20	N19	179.4°	180.0°
C1	C21	C20	C22	1.2°	0.5°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	N5	2.0°	0.0°
C2	C3	C4	H4	178.0°	179.9°
H2	C2	C3	C4	179.3°	180.0°
H2	C2	C3	H3	0.6°	0.0°
C3	C4	N5	H4	180.0°	179.9°
C3	C4	N5	C6	0.9°	0.1°
C3	C4	N5	HN5	179.1°	180.0°
H3	C3	C4	N5	178.0°	180.0°
H3	C3	C4	H4	2.0°	0.1°
C4	N5	C6	HN5	180.0°	179.9°
C4	N5	C6	O30	178.7°	179.9°
H4	C4	N5	C6	179.1°	180.0°
H4	C4	N5	HN5	0.9°	0.1°
HN5	N5	C6	O30	1.3°	0.0°
C12	C7	C24	C8	179.1°	179.6°
C12	C7	C8	C9	0.2°	0.3°
C12	C7	C8	H8	179.8°	179.8°
C7	C12	C11	N10	0.9°	0.6°
C7	C12	C11	H12	180.0°	179.4°
C7	C12	C11	H11	179.1°	179.7°
C12	C7	C24	N19	175.3°	90.3°
C12	C7	C24	H24	55.3°	29.7°
C12	C7	C24	H24A	64.7°	149.7°
C24	C7	C8	C9	179.4°	180.0°
C24	C7	C8	H8	0.6°	0.2°
C24	C7	C12	C11	179.7°	179.8°
C24	C7	C12	H12	0.3°	0.3°
C7	C24	N19	C18	100.4°	90.1°
C7	C24	N19	H24	120.0°	120.0°
C7	C24	N19	H24A	120.0°	119.9°
C7	C24	N19	C20	79.5°	90.1°
C7	C24	H24	H24A	118.9°	120.0°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	N10	0.9°	0.0°
C7	C8	C9	N31	178.9°	179.9°
C8	C7	C12	C11	1.1°	0.6°
C8	C7	C12	H12	178.9°	180.0°
C8	C7	C24	N19	5.5°	90.0°
C8	C7	C24	H24	125.5°	149.9°
C8	C7	C24	H24A	114.4°	29.9°
C8	C9	N10	N31	179.8°	180.0°
C8	C9	N10	C11	1.1°	0.0°
C8	C9	N31	HN31	179.9°	0.0°
C8	C9	N31	HN3A	60.1°	180.0°
H8	C8	C9	N10	179.1°	179.9°
H8	C8	C9	N31	1.1°	0.1°
C9	N10	C11	C12	0.2°	0.3°
C9	N10	C11	H11	179.8°	180.0°
N10	C9	N31	HN31	0.0°	179.9°
N10	C9	N31	HN3A	120.0°	0.1°
N31	C9	N10	C11	178.7°	179.9°
C9	N31	HN31	HN3A	120.0°	180.0°
N10	C11	C12	H11	180.0°	179.7°
N10	C11	C12	H12	179.1°	180.0°
H11	C11	C12	H12	0.9°	0.3°
C14	C13	C16	C25	179.6°	179.7°
C13	C14	C15	H14	180.0°	179.9°
C13	C14	C15	C18	0.2°	0.0°
C13	C14	C15	H15	179.8°	179.9°
C14	C13	C16	C17	1.2°	0.3°
C14	C13	C16	H16	178.8°	179.7°
C14	C13	C25	F27	55.1°	0.0°
C14	C13	C25	F28	64.0°	120.1°
C14	C13	C25	F29	176.6°	120.0°
C16	C13	C14	C15	0.9°	0.3°
C16	C13	C14	H14	179.0°	179.8°
C13	C16	C17	H16	180.0°	180.0°
C13	C16	C17	C21	178.6°	180.0°
C13	C16	C17	C18	0.4°	0.0°
C16	C13	C25	F27	124.5°	179.7°
C16	C13	C25	F28	116.4°	60.3°
C16	C13	C25	F29	3.0°	59.7°
C25	C13	C14	C15	178.7°	180.0°
C25	C13	C14	H14	1.3°	0.1°
C25	C13	C16	C17	178.4°	180.0°
C25	C13	C16	H16	1.6°	0.0°
C13	C25	F27	F28	123.0°	120.0°
C13	C25	F27	F29	125.2°	120.0°
C13	C25	F28	F29	124.3°	120.0°
C14	C15	C18	H15	180.0°	179.9°
C14	C15	C18	C17	1.0°	0.2°
C14	C15	C18	N19	178.4°	180.0°
H14	C14	C15	C18	179.9°	180.0°
H14	C14	C15	H15	0.1°	0.1°
C15	C18	C17	C16	0.7°	0.2°
C15	C18	C17	C21	180.0°	179.7°
C15	C18	C17	N19	179.5°	179.8°
C15	C18	N19	C24	0.0°	0.0°
C15	C18	N19	C20	179.9°	180.0°
H15	C15	C18	C17	179.0°	179.9°
H15	C15	C18	N19	1.7°	0.1°
C16	C17	C21	C18	179.2°	179.9°
C16	C17	C18	N19	178.8°	179.9°
C16	C17	C21	C20	179.0°	179.6°
H16	C16	C17	C21	1.4°	0.0°
H16	C16	C17	C18	179.6°	180.0°
C21	C17	C18	N19	0.5°	0.1°
C17	C21	C20	N19	0.3°	0.6°
C17	C21	C20	C22	178.4°	180.0°
C17	C18	N19	C24	179.4°	179.9°
C17	C18	N19	C20	0.7°	0.2°
C18	C17	C21	C20	0.2°	0.4°
C18	N19	C24	C20	179.9°	179.9°
C18	N19	C20	C22	179.0°	180.0°
C18	N19	C20	C21	0.6°	0.5°
C18	N19	C24	H24	139.6°	30.0°
C18	N19	C24	H24A	19.6°	150.0°
C24	N19	C20	C22	1.1°	0.1°
C24	N19	C20	C21	179.5°	179.6°
N19	C24	H24	H24A	118.8°	120.0°
N19	C20	C22	C21	177.9°	179.4°
N19	C20	C22	O23	43.5°	180.0°
N19	C20	C22	O26	145.6°	0.1°
C20	N19	C24	H24	40.5°	149.9°
C20	N19	C24	H24A	160.5°	29.9°
C20	C22	O23	O26	170.3°	179.9°
C20	C22	O26	HO26	171.2°	180.0°
C21	C20	C22	O23	134.5°	0.6°
C21	C20	C22	O26	36.4°	179.5°
O23	C22	O26	HO26	0.0°	0.1°
F27	C25	F28	F29	113.3°	120.0°

Definition date:	2011-06-28
Last modified:	2011-08-26
Release status:	REL
Processing site:	RCSB
Derived from:	3SKA