1P6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.53Å
C2	N4	sing	1.47Å	1.48Å
C2	C21	sing	1.51Å	1.52Å
N4	C5	sing	1.39Å	1.40Å
C5	N6	doub	1.33Å	1.34Å	Aromatic
C5	C10	sing	1.39Å	1.40Å	Aromatic
N6	C7	sing	1.32Å	1.33Å	Aromatic
C7	N8	doub	1.32Å	1.32Å	Aromatic
N8	C9	sing	1.34Å	1.34Å	Aromatic
C9	C10	doub	1.40Å	1.39Å	Aromatic
C9	C11	sing	1.48Å	1.48Å	Aromatic
C11	C12	doub	1.40Å	1.41Å	Aromatic
C11	C19	sing	1.41Å	1.40Å	Aromatic
C12	N13	sing	1.34Å	1.33Å	Aromatic
C12	N17	sing	1.37Å	1.37Å	Aromatic
N13	C14	doub	1.31Å	1.32Å	Aromatic
C14	C15	sing	1.40Å	1.40Å	Aromatic
C15	C16	doub	1.36Å	1.35Å	Aromatic
C16	N17	sing	1.36Å	1.37Å	Aromatic
N17	N18	sing	1.40Å	1.40Å	Aromatic
N18	C19	doub	1.32Å	1.31Å	Aromatic
C19	N20	sing	1.39Å	1.39Å
C21	C22	doub	1.38Å	1.39Å	Aromatic
C21	C27	sing	1.38Å	1.39Å	Aromatic
C22	C23	sing	1.38Å	1.39Å	Aromatic
C23	C24	doub	1.38Å	1.39Å	Aromatic
C24	F25	sing	1.35Å	1.35Å
C24	C26	sing	1.38Å	1.38Å	Aromatic
C26	C27	doub	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C1	H1B	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
N4	HN4	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
N20	HN20	sing	0.97Å	1.00Å
N20	HN2A	sing	0.97Å	1.00Å
C22	H22	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C26	H26	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	N4	110.2°	109.5°
C1	C2	C21	109.2°	109.5°
C2	C1	H1	109.5°	109.5°
C2	C1	H1A	109.5°	109.5°
C2	C1	H1B	109.5°	109.5°
C1	C2	H2	109.9°	109.5°
N4	C2	C21	111.8°	109.4°
C2	N4	C5	123.9°	120.0°
N4	C2	H2	107.3°	109.5°
C2	N4	HN4	104.9°	120.0°
C2	C21	C22	121.7°	119.9°
C2	C21	C27	118.4°	120.0°
C21	C2	H2	108.3°	109.5°
N4	C5	N6	120.0°	120.4°
N4	C5	C10	121.8°	120.5°
C5	N4	HN4	104.9°	120.0°
N6	C5	C10	118.2°	119.1°
C5	N6	C7	121.4°	120.9°
C5	C10	C9	119.2°	118.2°
C5	C10	H10	120.4°	120.9°
N6	C7	N8	121.6°	122.0°
N6	C7	H7	119.2°	119.0°
C7	N8	C9	121.1°	120.8°
N8	C7	H7	119.2°	119.0°
N8	C9	C10	118.4°	119.0°
N8	C9	C11	120.6°	120.5°
C10	C9	C11	120.9°	120.5°
C9	C10	H10	120.4°	120.9°
C9	C11	C12	127.7°	126.4°
C9	C11	C19	125.6°	126.5°
C12	C11	C19	106.6°	107.1°
C11	C12	N13	133.2°	132.4°
C11	C12	N17	107.3°	106.9°
C11	C19	N18	109.0°	108.6°
C11	C19	N20	125.9°	125.7°
N13	C12	N17	119.5°	120.7°
C12	N13	C14	120.9°	120.9°
C12	N17	C16	120.9°	119.7°
C12	N17	N18	107.6°	108.1°
N13	C14	C15	121.4°	120.1°
N13	C14	H14	119.3°	120.0°
C14	C15	C16	118.4°	119.5°
C15	C14	H14	119.3°	119.9°
C14	C15	H15	120.8°	120.3°
C15	C16	N17	118.9°	119.1°
C16	C15	H15	120.8°	120.2°
C15	C16	H16	120.5°	120.5°
C16	N17	N18	131.5°	132.1°
N17	C16	H16	120.5°	120.4°
N17	N18	C19	109.5°	109.3°
N18	C19	N20	125.1°	125.7°
C19	N20	HN20	109.5°	120.0°
C19	N20	HN2A	109.4°	120.0°
C22	C21	C27	119.9°	120.1°
C21	C22	C23	118.9°	120.0°
C21	C22	H22	120.6°	120.0°
C21	C27	C26	121.2°	120.0°
C21	C27	H27	119.4°	120.0°
C22	C23	C24	120.7°	120.0°
C23	C22	H22	120.5°	120.0°
C22	C23	H23	119.6°	120.0°
C23	C24	F25	120.2°	120.0°
C23	C24	C26	120.5°	119.9°
C24	C23	H23	119.7°	120.0°
F25	C24	C26	119.3°	120.1°
C24	C26	C27	118.9°	120.0°
C24	C26	H26	120.5°	120.0°
C27	C26	H26	120.6°	120.0°
C26	C27	H27	119.4°	120.0°
H1	C1	H1A	109.5°	109.4°
H1	C1	H1B	109.4°	109.4°
H1A	C1	H1B	109.5°	109.4°
HN20	N20	HN2A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	N4	C21	121.6°	120.0°
C1	C2	N4	H2	119.7°	120.0°
C1	C2	C21	H2	119.7°	120.0°
C1	C2	N4	C5	179.0°	85.0°
C1	C2	C21	C22	81.3°	100.0°
C1	C2	C21	C27	99.1°	79.7°
C2	C1	H1	H1A	120.1°	120.1°
C2	C1	H1	H1B	120.0°	120.0°
C2	C1	H1A	H1B	120.0°	120.0°
C1	C2	N4	HN4	59.0°	95.0°
N4	C2	C21	H2	118.0°	120.0°
C2	N4	C5	HN4	120.0°	180.0°
C2	N4	C5	N6	171.3°	180.0°
C2	N4	C5	C10	9.0°	0.2°
N4	C2	C21	C22	41.0°	140.0°
N4	C2	C21	C27	138.7°	40.3°
N4	C2	C1	H1	180.0°	60.0°
N4	C2	C1	H1A	60.0°	180.0°
N4	C2	C1	H1B	60.0°	60.0°
C21	C2	N4	C5	57.3°	155.0°
C2	C21	C22	C27	179.7°	179.7°
C2	C21	C22	C23	179.7°	180.0°
C2	C21	C27	C26	179.6°	179.7°
C21	C2	C1	H1	56.8°	60.0°
C21	C2	C1	H1A	176.9°	60.0°
C21	C2	C1	H1B	63.2°	180.0°
C21	C2	N4	HN4	62.7°	25.0°
C2	C21	C22	H22	0.3°	0.0°
C2	C21	C27	H27	0.4°	0.0°
N4	C5	N6	C10	179.8°	179.8°
N4	C5	N6	C7	179.3°	179.9°
N4	C5	C10	C9	179.6°	179.7°
C5	N4	C2	H2	61.3°	35.0°
N4	C5	C10	H10	0.4°	0.1°
C5	N6	C7	N8	1.2°	0.0°
N6	C5	C10	C9	0.2°	0.5°
N6	C5	N4	HN4	51.3°	0.0°
C5	N6	C7	H7	178.8°	180.0°
N6	C5	C10	H10	179.8°	179.7°
C10	C5	N6	C7	0.5°	0.3°
C5	C10	C9	N8	0.6°	0.5°
C5	C10	C9	H10	180.0°	179.8°
C5	C10	C9	C11	177.6°	179.7°
C10	C5	N4	HN4	128.9°	179.7°
N6	C7	N8	H7	180.0°	180.0°
N6	C7	N8	C9	1.7°	0.0°
C7	N8	C9	C10	1.4°	0.3°
C7	N8	C9	C11	178.3°	179.9°
N8	C9	C10	C11	176.9°	179.8°
N8	C9	C11	C12	174.5°	174.6°
N8	C9	C11	C19	1.0°	5.7°
C9	N8	C7	H7	178.3°	180.0°
N8	C9	C10	H10	179.3°	179.7°
C10	C9	C11	C12	2.4°	5.2°
C10	C9	C11	C19	177.8°	174.6°
C9	C11	C12	C19	176.1°	179.8°
C9	C11	C12	N13	2.8°	0.0°
C9	C11	C12	N17	177.3°	179.9°
C9	C11	C19	N18	177.3°	179.8°
C9	C11	C19	N20	3.5°	0.0°
C11	C9	C10	H10	2.4°	0.1°
C11	C12	N13	N17	179.9°	180.0°
C11	C12	N13	C14	179.0°	180.0°
C11	C12	N17	C16	179.8°	180.0°
C11	C12	N17	N18	0.8°	0.0°
C12	C11	C19	N18	1.1°	0.4°
C12	C11	C19	N20	179.7°	179.7°
C19	C11	C12	N13	178.9°	179.7°
C19	C11	C12	N17	1.2°	0.3°
C11	C19	N18	N17	0.6°	0.4°
C11	C19	N18	N20	179.2°	179.8°
C11	C19	N20	HN20	179.1°	5.1°
C11	C19	N20	HN2A	60.9°	174.9°
C12	N13	C14	C15	0.7°	0.0°
N13	C12	N17	C16	0.3°	0.0°
N13	C12	N17	N18	179.3°	180.0°
C12	N13	C14	H14	179.3°	180.0°
N17	C12	N13	C14	1.1°	0.0°
C12	N17	C16	C15	1.0°	0.0°
C12	N17	C16	N18	178.7°	179.9°
C12	N17	N18	C19	0.2°	0.2°
C12	N17	C16	H16	179.0°	180.0°
N13	C14	C15	H14	180.0°	179.9°
N13	C14	C15	C16	0.6°	0.0°
N13	C14	C15	H15	179.4°	180.0°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	N17	1.4°	0.0°
C14	C15	C16	H16	178.6°	180.0°
C15	C16	N17	H16	180.0°	180.0°
C15	C16	N17	N18	177.7°	179.9°
C16	C15	C14	H14	179.4°	180.0°
C16	N17	N18	C19	179.0°	179.7°
N17	C16	C15	H15	178.6°	179.9°
N17	N18	C19	N20	179.8°	179.8°
N18	N17	C16	H16	2.3°	0.1°
N18	C19	N20	HN20	0.0°	174.7°
N18	C19	N20	HN2A	120.0°	5.3°
C19	N20	HN20	HN2A	120.0°	180.0°
C21	C22	C23	H22	180.0°	180.0°
C21	C22	C23	C24	0.3°	0.1°
C22	C21	C27	C26	0.1°	0.6°
C22	C21	C2	H2	159.0°	20.0°
C21	C22	C23	H23	179.7°	179.9°
C22	C21	C27	H27	179.9°	179.7°
C27	C21	C22	C23	0.0°	0.3°
C21	C27	C26	C24	0.5°	0.6°
C21	C27	C26	H27	180.0°	179.7°
C27	C21	C2	H2	20.7°	160.3°
C27	C21	C22	H22	180.0°	179.7°
C21	C27	C26	H26	179.4°	179.8°
C22	C23	C24	H23	180.0°	180.0°
C22	C23	C24	F25	179.9°	180.0°
C22	C23	C24	C26	0.8°	0.1°
C23	C24	F25	C26	179.1°	179.9°
C23	C24	C26	C27	0.9°	0.3°
C24	C23	C22	H22	179.7°	180.0°
C23	C24	C26	H26	179.1°	180.0°
F25	C24	C26	C27	180.0°	179.7°
F25	C24	C23	H23	0.1°	0.0°
F25	C24	C26	H26	0.0°	0.1°
C24	C26	C27	H26	180.0°	179.7°
C26	C24	C23	H23	179.2°	179.9°
C24	C26	C27	H27	179.5°	179.7°
H1	C1	H1A	H1B	120.0°	119.9°
H1	C1	C2	H2	61.9°	180.0°
H1A	C1	C2	H2	58.1°	60.0°
H1B	C1	C2	H2	178.1°	60.0°
H2	C2	N4	HN4	178.7°	145.0°
H14	C14	C15	H15	0.6°	0.1°
H15	C15	C16	H16	1.4°	0.1°
H22	C22	C23	H23	0.3°	0.0°
H26	C26	C27	H27	0.6°	0.0°

Definition date:	2009-08-19
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3IOK