891

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	N15	doub	1.33Å	1.36Å	Aromatic
C16	N17	sing	1.32Å	1.35Å	Aromatic
C16	N19	sing	1.38Å	1.36Å
C13	C11	sing	1.46Å	1.39Å
C13	C12	sing	1.41Å	1.39Å	Aromatic
C13	C14	doub	1.40Å	1.40Å	Aromatic
C11	C10	doub	1.36Å	1.40Å
C12	N8	sing	1.37Å	1.41Å
C12	N17	doub	1.33Å	1.35Å	Aromatic
C10	O20	sing	1.36Å	1.38Å
C10	C9	sing	1.42Å	1.39Å
C1	C2	sing	1.53Å	1.53Å
C1	C3	sing	1.53Å	1.53Å
C1	N19	sing	1.46Å	1.46Å
C5	S4	sing	1.81Å	1.67Å
N8	C9	sing	1.34Å	1.42Å
N8	C22	sing	1.46Å	1.47Å
C3	S4	sing	1.81Å	1.67Å
F29	C25	sing	1.35Å	1.34Å
C25	C24	doub	1.38Å	1.39Å	Aromatic
C25	C26	sing	1.38Å	1.39Å	Aromatic
C24	C23	sing	1.38Å	1.39Å	Aromatic
C23	C21	doub	1.39Å	1.39Å	Aromatic
C26	C27	doub	1.38Å	1.39Å	Aromatic
C27	F28	sing	1.35Å	1.34Å
C27	C21	sing	1.39Å	1.39Å	Aromatic
C21	O20	sing	1.36Å	1.37Å
C9	O18	doub	1.22Å	1.25Å
C14	N15	sing	1.32Å	1.34Å	Aromatic
S4	O6	doub	1.42Å	1.44Å
S4	O7	doub	1.42Å	1.44Å
C11	H11	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C2	H2B	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C5	H5B	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C24	H24	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C22	H22	sing	1.09Å	1.10Å
C22	H22A	sing	1.09Å	1.10Å
C22	H22B	sing	1.09Å	1.10Å
N19	HN19	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N15	C16	N17	120.6°	122.5°
N15	C16	N19	120.5°	118.7°
C16	N15	C14	120.5°	121.2°
N17	C16	N19	118.9°	118.7°
C16	N17	C12	121.0°	120.4°
C16	N19	C1	121.8°	120.0°
C16	N19	HN19	105.5°	120.0°
C11	C13	C12	119.5°	119.2°
C11	C13	C14	121.1°	121.9°
C13	C11	C10	120.8°	118.3°
C13	C11	H11	119.6°	120.9°
C12	C13	C14	119.4°	118.9°
C13	C12	N8	120.5°	119.7°
C13	C12	N17	119.0°	118.7°
C13	C14	N15	119.5°	118.4°
C13	C14	H14	120.3°	120.8°
C11	C10	O20	121.6°	120.0°
C11	C10	C9	120.3°	120.1°
C10	C11	H11	119.6°	120.9°
N8	C12	N17	120.5°	121.6°
C12	N8	C9	119.2°	121.0°
C12	N8	C22	120.1°	119.5°
O20	C10	C9	118.1°	119.9°
C10	O20	C21	123.0°	118.0°
C10	C9	N8	119.7°	121.7°
C10	C9	O18	119.1°	119.1°
C2	C1	C3	110.4°	109.5°
C2	C1	N19	110.2°	109.5°
C2	C1	H1	107.5°	109.5°
C1	C2	H2	109.5°	109.5°
C1	C2	H2A	109.5°	109.4°
C1	C2	H2B	109.4°	109.5°
C3	C1	N19	106.8°	109.4°
C1	C3	S4	112.2°	109.5°
C3	C1	H1	110.9°	109.5°
C1	C3	H3	108.6°	109.4°
C1	C3	H3A	108.0°	109.5°
N19	C1	H1	111.1°	109.4°
C1	N19	HN19	105.6°	120.0°
C5	S4	C3	110.6°	101.9°
C5	S4	O6	110.2°	108.6°
C5	S4	O7	109.8°	108.6°
S4	C5	H5	109.5°	109.5°
S4	C5	H5A	109.5°	109.5°
S4	C5	H5B	109.4°	109.5°
C9	N8	C22	120.7°	119.5°
N8	C9	O18	121.2°	119.1°
N8	C22	H22	109.5°	109.5°
N8	C22	H22A	109.5°	109.5°
N8	C22	H22B	109.5°	109.4°
C3	S4	O6	108.1°	108.6°
C3	S4	O7	110.7°	108.5°
S4	C3	H3	108.6°	109.5°
S4	C3	H3A	108.0°	109.5°
F29	C25	C24	120.2°	119.9°
F29	C25	C26	119.4°	120.0°
C24	C25	C26	120.4°	120.1°
C25	C24	C23	119.8°	120.1°
C25	C24	H24	120.1°	120.0°
C25	C26	C27	119.7°	120.0°
C25	C26	H26	120.1°	120.0°
C24	C23	C21	119.8°	120.0°
C23	C24	H24	120.1°	119.9°
C24	C23	H23	120.1°	120.0°
C23	C21	C27	120.1°	120.0°
C23	C21	O20	119.6°	120.1°
C21	C23	H23	120.1°	120.0°
C26	C27	F28	119.8°	120.0°
C26	C27	C21	120.2°	119.9°
C27	C26	H26	120.1°	120.0°
F28	C27	C21	120.0°	120.1°
C27	C21	O20	120.3°	120.0°
N15	C14	H14	120.2°	120.8°
O6	S4	O7	107.4°	119.2°
H2	C2	H2A	109.4°	109.5°
H2	C2	H2B	109.5°	109.5°
H2A	C2	H2B	109.5°	109.5°
H5	C5	H5A	109.5°	109.5°
H5	C5	H5B	109.5°	109.4°
H5A	C5	H5B	109.5°	109.5°
H3	C3	H3A	111.6°	109.4°
H22	C22	H22A	109.5°	109.5°
H22	C22	H22B	109.5°	109.5°
H22A	C22	H22B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N15	C16	N17	N19	179.4°	179.7°
C16	N15	C14	C13	0.3°	0.0°
N15	C16	N17	C12	0.0°	0.0°
N15	C16	N19	C1	157.8°	0.1°
C16	N15	C14	H14	179.6°	180.0°
N15	C16	N19	HN19	82.2°	180.0°
C16	N17	C12	C13	0.2°	0.0°
C16	N17	C12	N8	180.0°	180.0°
N17	C16	N19	C1	21.6°	179.8°
N17	C16	N15	C14	0.1°	0.0°
N17	C16	N19	HN19	98.4°	0.3°
N19	C16	N17	C12	179.4°	179.7°
C16	N19	C1	C2	141.2°	85.0°
C16	N19	C1	C3	98.8°	155.0°
C16	N19	C1	HN19	120.0°	179.9°
N19	C16	N15	C14	179.4°	179.7°
C16	N19	C1	H1	22.2°	35.0°
C11	C13	C12	C14	179.5°	180.0°
C13	C11	C10	H11	180.0°	179.9°
C11	C13	C12	N8	0.2°	0.0°
C11	C13	C12	N17	180.0°	179.9°
C13	C11	C10	O20	179.7°	180.0°
C13	C11	C10	C9	0.6°	0.1°
C11	C13	C14	N15	180.0°	179.9°
C11	C13	C14	H14	0.1°	0.0°
C12	C13	C11	C10	0.4°	0.1°
C13	C12	N8	N17	179.8°	180.0°
C13	C12	N8	C9	0.1°	0.0°
C13	C12	N8	C22	179.9°	180.0°
C12	C13	C14	N15	0.5°	0.0°
C12	C13	C11	H11	179.6°	180.0°
C12	C13	C14	H14	179.4°	180.0°
C14	C13	C11	C10	179.9°	180.0°
C14	C13	C12	N8	179.7°	180.0°
C14	C13	C12	N17	0.5°	0.0°
C13	C14	N15	H14	180.0°	179.9°
C14	C13	C11	H11	0.1°	0.0°
C11	C10	O20	C9	179.7°	179.9°
C11	C10	C9	N8	0.5°	0.1°
C11	C10	O20	C21	18.0°	113.0°
C11	C10	C9	O18	179.8°	180.0°
C12	N8	C9	C10	0.2°	0.0°
C12	N8	C9	C22	180.0°	180.0°
C12	N8	C9	O18	180.0°	180.0°
C12	N8	C22	H22	68.8°	90.0°
C12	N8	C22	H22A	171.2°	150.0°
C12	N8	C22	H22B	51.2°	30.0°
N17	C12	N8	C9	179.9°	180.0°
N17	C12	N8	C22	0.1°	0.0°
O20	C10	C9	N8	179.8°	179.9°
C10	O20	C21	C23	119.4°	5.6°
C10	O20	C21	C27	61.1°	174.2°
O20	C10	C9	O18	0.0°	0.1°
O20	C10	C11	H11	0.3°	0.1°
C10	C9	N8	O18	179.7°	180.0°
C10	C9	N8	C22	179.7°	180.0°
C9	C10	O20	C21	162.3°	67.1°
C9	C10	C11	H11	179.4°	180.0°
C2	C1	C3	N19	119.8°	120.0°
C2	C1	C3	H1	119.1°	120.0°
C2	C1	N19	H1	119.0°	120.0°
C2	C1	C3	S4	157.9°	175.0°
C1	C2	H2	H2A	120.0°	120.0°
C1	C2	H2	H2B	120.0°	120.0°
C1	C2	H2A	H2B	120.0°	120.0°
C2	C1	C3	H3	37.9°	55.0°
C2	C1	C3	H3A	83.3°	64.9°
C2	C1	N19	HN19	21.2°	95.0°
C3	C1	N19	H1	121.0°	120.0°
C1	C3	S4	C5	52.8°	180.0°
C1	C3	S4	H3	120.0°	120.0°
C1	C3	S4	H3A	118.8°	120.0°
C1	C3	S4	O6	173.5°	65.5°
C1	C3	S4	O7	69.1°	65.5°
C3	C1	C2	H2	11.2°	60.0°
C3	C1	C2	H2A	131.2°	60.0°
C3	C1	C2	H2B	108.8°	180.0°
C1	C3	H3	H3A	118.9°	120.0°
C3	C1	N19	HN19	141.2°	25.1°
N19	C1	C3	S4	82.3°	65.0°
N19	C1	C2	H2	129.0°	60.0°
N19	C1	C2	H2A	111.0°	180.0°
N19	C1	C2	H2B	9.0°	60.0°
N19	C1	C3	H3	157.7°	175.0°
N19	C1	C3	H3A	36.5°	55.1°
C5	S4	C3	O6	120.7°	114.5°
C5	S4	C3	O7	122.0°	114.5°
C5	S4	O6	O7	119.6°	125.0°
S4	C5	H5	H5A	120.0°	120.0°
S4	C5	H5	H5B	120.0°	120.0°
S4	C5	H5A	H5B	120.0°	120.0°
C5	S4	C3	H3	67.2°	60.0°
C5	S4	C3	H3A	171.7°	60.0°
C9	N8	C22	H22	111.2°	90.0°
C9	N8	C22	H22A	8.8°	30.0°
C9	N8	C22	H22B	128.8°	150.0°
C22	N8	C9	O18	0.0°	0.0°
N8	C22	H22	H22A	120.0°	120.0°
N8	C22	H22	H22B	120.0°	120.0°
N8	C22	H22A	H22B	120.0°	119.9°
C3	S4	O6	O7	119.4°	124.9°
S4	C3	C1	H1	38.8°	54.9°
C3	S4	C5	H5	18.7°	60.0°
C3	S4	C5	H5A	101.3°	180.0°
C3	S4	C5	H5B	138.7°	60.0°
S4	C3	H3	H3A	118.9°	120.0°
F29	C25	C24	C26	179.7°	179.6°
F29	C25	C24	C23	179.8°	180.0°
F29	C25	C26	C27	179.7°	179.9°
F29	C25	C24	H24	0.2°	0.1°
F29	C25	C26	H26	0.2°	0.1°
C25	C24	C23	H24	180.0°	179.9°
C25	C24	C23	C21	0.2°	0.0°
C24	C25	C26	C27	0.0°	0.3°
C25	C24	C23	H23	179.8°	180.0°
C24	C25	C26	H26	180.0°	179.7°
C26	C25	C24	C23	0.0°	0.3°
C25	C26	C27	H26	180.0°	180.0°
C25	C26	C27	F28	179.8°	180.0°
C25	C26	C27	C21	0.1°	0.0°
C26	C25	C24	H24	179.9°	179.7°
C24	C23	C21	H23	180.0°	180.0°
C24	C23	C21	C27	0.3°	0.3°
C24	C23	C21	O20	179.8°	180.0°
C23	C21	C27	C26	0.2°	0.3°
C23	C21	C27	F28	180.0°	179.7°
C23	C21	C27	O20	179.5°	179.7°
C21	C23	C24	H24	179.8°	180.0°
C26	C27	F28	C21	179.7°	180.0°
C26	C27	C21	O20	179.7°	180.0°
F28	C27	C21	O20	0.5°	0.0°
F28	C27	C26	H26	0.1°	0.0°
C27	C21	C23	H23	179.7°	179.7°
C21	C27	C26	H26	179.9°	180.0°
O20	C21	C23	H23	0.2°	0.0°
O6	S4	C5	H5	138.2°	174.5°
O6	S4	C5	H5A	18.2°	65.5°
O6	S4	C5	H5B	101.8°	54.5°
O6	S4	C3	H3	53.6°	54.5°
O6	S4	C3	H3A	67.6°	174.5°
O7	S4	C5	H5	103.7°	54.5°
O7	S4	C5	H5A	136.3°	65.5°
O7	S4	C5	H5B	16.3°	174.4°
O7	S4	C3	H3	170.9°	174.5°
O7	S4	C3	H3A	49.7°	54.5°
H1	C1	C2	H2	109.8°	180.0°
H1	C1	C2	H2A	10.1°	60.0°
H1	C1	C2	H2B	130.2°	60.0°
H1	C1	C3	H3	81.2°	65.0°
H1	C1	C3	H3A	157.7°	175.0°
H1	C1	N19	HN19	97.8°	145.0°
H2	C2	H2A	H2B	120.0°	120.0°
H5	C5	H5A	H5B	120.0°	120.0°
H24	C24	C23	H23	0.2°	0.0°
H22	C22	H22A	H22B	120.0°	120.0°

Definition date:	2008-12-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3FLQ