647

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C40	C38	doub	1.38Å	1.39Å	Aromatic
C40	C32	sing	1.38Å	1.39Å	Aromatic
C29	N27	sing	1.46Å	1.44Å
C29	C32	sing	1.51Å	1.48Å
C38	C37	sing	1.38Å	1.41Å	Aromatic
N27	C22	sing	1.39Å	1.38Å
N21	C22	doub	1.32Å	1.38Å	Aromatic
N21	C19	sing	1.32Å	1.36Å	Aromatic
C32	C33	doub	1.38Å	1.40Å	Aromatic
C22	C23	sing	1.39Å	1.38Å	Aromatic
C19	C18	doub	1.38Å	1.39Å	Aromatic
C18	C25	sing	1.39Å	1.40Å	Aromatic
C18	C15	sing	1.51Å	1.51Å
C23	C25	doub	1.38Å	1.38Å	Aromatic
F45	C42	sing	1.40Å	1.34Å
C15	C12	sing	1.51Å	1.51Å
C37	C42	sing	1.51Å	1.48Å
C37	C35	doub	1.38Å	1.40Å	Aromatic
C33	C35	sing	1.38Å	1.40Å	Aromatic
C42	F44	sing	1.40Å	1.34Å
C42	F43	sing	1.40Å	1.35Å
C12	C13	sing	1.46Å	1.46Å	Aromatic
C12	C10	doub	1.34Å	1.39Å	Aromatic
C6	C13	doub	1.40Å	1.41Å	Aromatic
C6	C1	sing	1.38Å	1.41Å	Aromatic
C13	C14	sing	1.41Å	1.40Å	Aromatic
C10	N8	sing	1.37Å	1.38Å	Aromatic
C1	C3	doub	1.39Å	1.40Å	Aromatic
C14	N8	sing	1.37Å	1.37Å	Aromatic
C14	N5	doub	1.33Å	1.35Å	Aromatic
C3	N5	sing	1.32Å	1.37Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
N8	H4	sing	0.97Å	1.00Å
C10	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C19	H8	sing	1.08Å	1.08Å
C23	H9	sing	1.08Å	1.08Å
C25	H10	sing	1.08Å	1.08Å
N27	H11	sing	0.97Å	1.00Å
C29	H12	sing	1.09Å	1.10Å
C29	H13	sing	1.09Å	1.10Å
C33	H14	sing	1.08Å	1.08Å
C35	H15	sing	1.08Å	1.08Å
C38	H16	sing	1.08Å	1.08Å
C40	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C38	C40	C32	120.7°	120.0°
C40	C38	C37	118.2°	120.0°
C40	C38	H16	120.9°	120.0°
C38	C40	H17	119.6°	120.0°
C40	C32	C29	114.9°	120.0°
C40	C32	C33	121.2°	120.0°
C32	C40	H17	119.6°	120.0°
N27	C29	C32	122.1°	109.4°
C29	N27	C22	117.1°	120.0°
C29	N27	H11	107.5°	120.0°
N27	C29	H12	106.3°	109.5°
N27	C29	H13	106.2°	109.5°
C29	C32	C33	123.8°	120.0°
C32	C29	H12	106.2°	109.4°
C32	C29	H13	106.2°	109.5°
C38	C37	C42	118.3°	120.0°
C38	C37	C35	121.6°	120.0°
C37	C38	H16	120.9°	120.0°
N27	C22	N21	115.8°	119.7°
N27	C22	C23	122.5°	119.7°
C22	N27	H11	107.5°	120.0°
C22	N21	C19	118.3°	121.6°
N21	C22	C23	121.7°	120.6°
N21	C19	C18	123.5°	120.9°
N21	C19	H8	118.3°	119.6°
C32	C33	C35	118.8°	120.0°
C32	C33	H14	120.6°	120.0°
C22	C23	C25	118.6°	119.1°
C22	C23	H9	120.7°	120.4°
C19	C18	C25	116.3°	119.3°
C19	C18	C15	122.0°	120.3°
C18	C19	H8	118.3°	119.5°
C25	C18	C15	121.8°	120.4°
C18	C25	C23	121.7°	118.5°
C18	C25	H10	119.1°	120.7°
C18	C15	C12	111.5°	109.5°
C18	C15	H6	108.9°	109.5°
C18	C15	H7	109.0°	109.5°
C25	C23	H9	120.7°	120.4°
C23	C25	H10	119.1°	120.8°
F45	C42	C37	112.9°	109.5°
F45	C42	F44	105.5°	109.4°
F45	C42	F43	104.3°	109.5°
C15	C12	C13	126.5°	126.6°
C15	C12	C10	128.1°	126.6°
C12	C15	H6	108.9°	109.5°
C12	C15	H7	108.9°	109.5°
C42	C37	C35	120.1°	120.0°
C37	C42	F44	108.5°	109.5°
C37	C42	F43	117.9°	109.5°
C37	C35	C33	119.5°	120.0°
C37	C35	H15	120.2°	120.0°
C35	C33	H14	120.6°	120.0°
C33	C35	H15	120.2°	120.0°
F44	C42	F43	106.8°	109.5°
C13	C12	C10	105.3°	106.8°
C12	C13	C6	135.5°	134.3°
C12	C13	C14	107.8°	106.3°
C12	C10	N8	109.3°	110.0°
C12	C10	H5	125.3°	125.1°
C13	C6	C1	118.4°	118.0°
C6	C13	C14	116.7°	119.4°
C13	C6	H3	120.8°	121.0°
C6	C1	C3	118.8°	119.4°
C6	C1	H1	120.6°	120.3°
C1	C6	H3	120.8°	121.0°
C13	C14	N8	107.8°	107.0°
C13	C14	N5	127.3°	119.9°
C10	N8	C14	109.8°	110.0°
C10	N8	H4	125.1°	125.0°
N8	C10	H5	125.4°	125.0°
C1	C3	N5	124.8°	121.6°
C3	C1	H1	120.6°	120.3°
C1	C3	H2	117.6°	119.2°
N8	C14	N5	124.9°	133.2°
C14	N8	H4	125.1°	125.0°
C14	N5	C3	114.0°	121.6°
N5	C3	H2	117.6°	119.2°
H6	C15	H7	109.5°	109.5°
H12	C29	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C38	C40	C32	H17	180.0°	179.5°
C38	C40	C32	C29	178.9°	179.7°
C40	C38	C37	H16	180.0°	179.8°
C38	C40	C32	C33	0.0°	0.5°
C40	C38	C37	C42	178.1°	179.8°
C40	C38	C37	C35	1.3°	0.2°
C40	C32	C29	N27	178.4°	90.2°
C40	C32	C29	C33	178.8°	179.7°
C32	C40	C38	C37	0.8°	0.5°
C40	C32	C33	C35	0.3°	0.3°
C40	C32	C29	H12	59.9°	149.7°
C40	C32	C29	H13	56.6°	29.7°
C40	C32	C33	H14	179.7°	179.8°
C32	C40	C38	H16	179.2°	179.7°
N27	C29	C32	H12	121.7°	120.0°
N27	C29	C32	H13	121.7°	120.0°
C29	N27	C22	H11	121.1°	179.9°
C29	N27	C22	N21	6.1°	180.0°
N27	C29	C32	C33	0.5°	90.0°
C29	N27	C22	C23	177.0°	0.1°
N27	C29	H12	H13	114.3°	120.0°
C32	C29	N27	C22	101.2°	180.0°
C29	C32	C33	C35	179.1°	180.0°
C32	C29	N27	H11	137.6°	0.0°
C32	C29	H12	H13	114.3°	120.0°
C29	C32	C33	H14	0.9°	0.1°
C29	C32	C40	H17	1.1°	0.2°
C38	C37	C42	F45	14.9°	29.9°
C38	C37	C42	C35	179.4°	180.0°
C38	C37	C35	C33	1.0°	0.0°
C38	C37	C42	F44	131.5°	90.0°
C38	C37	C42	F43	107.0°	150.0°
C38	C37	C35	H15	179.0°	180.0°
C37	C38	C40	H17	179.2°	180.0°
N27	C22	N21	C23	176.9°	180.0°
N27	C22	N21	C19	178.4°	180.0°
N27	C22	C23	C25	178.5°	180.0°
N27	C22	C23	H9	1.5°	0.0°
C22	N27	C29	H12	137.0°	60.0°
C22	N27	C29	H13	20.5°	60.0°
C22	N21	C19	C18	0.3°	0.1°
N21	C22	C23	C25	1.7°	0.0°
C22	N21	C19	H8	179.7°	179.9°
N21	C22	C23	H9	178.2°	180.0°
N21	C22	N27	H11	127.2°	0.0°
C19	N21	C22	C23	1.4°	0.0°
N21	C19	C18	H8	180.0°	179.9°
N21	C19	C18	C25	0.5°	0.1°
N21	C19	C18	C15	179.7°	179.8°
C32	C33	C35	C37	0.2°	0.0°
C32	C33	C35	H14	180.0°	179.9°
C33	C32	C29	H12	121.3°	30.0°
C33	C32	C29	H13	122.2°	150.0°
C32	C33	C35	H15	179.8°	180.0°
C33	C32	C40	H17	180.0°	179.9°
C22	C23	C25	C18	0.9°	0.0°
C22	C23	C25	H9	180.0°	180.0°
C22	C23	C25	H10	179.1°	179.8°
C23	C22	N27	H11	55.9°	180.0°
C19	C18	C25	C15	179.2°	179.7°
C19	C18	C25	C23	0.2°	0.1°
C19	C18	C15	C12	111.7°	89.7°
C19	C18	C15	H6	8.5°	150.3°
C19	C18	C15	H7	127.9°	30.3°
C19	C18	C25	H10	179.8°	179.7°
C18	C25	C23	H10	180.0°	179.8°
C25	C18	C15	C12	67.4°	90.0°
C25	C18	C15	H6	172.4°	30.0°
C25	C18	C15	H7	52.9°	150.0°
C25	C18	C19	H8	179.5°	180.0°
C18	C25	C23	H9	179.1°	180.0°
C15	C18	C25	C23	179.3°	179.8°
C18	C15	C12	H6	120.3°	120.0°
C18	C15	C12	H7	120.3°	120.0°
C18	C15	C12	C13	173.4°	85.0°
C18	C15	C12	C10	7.9°	95.1°
C18	C15	H6	H7	119.1°	120.0°
C15	C18	C19	H8	0.3°	0.4°
C15	C18	C25	H10	0.6°	0.0°
F45	C42	C37	F44	116.6°	119.9°
F45	C42	C37	F43	121.9°	120.1°
F45	C42	C37	C35	164.5°	150.0°
F45	C42	F44	F43	110.6°	120.1°
C15	C12	C13	C10	179.0°	179.9°
C15	C12	C13	C6	0.0°	0.0°
C15	C12	C13	C14	179.6°	179.5°
C15	C12	C10	N8	179.9°	179.5°
C15	C12	C10	H5	0.1°	0.0°
C12	C15	H6	H7	119.1°	120.0°
C42	C37	C35	C33	178.4°	180.0°
C37	C42	F44	F43	128.1°	120.0°
C42	C37	C35	H15	1.6°	0.0°
C42	C37	C38	H16	1.9°	0.0°
C37	C35	C33	H15	180.0°	180.0°
C35	C37	C42	F44	47.9°	90.0°
C35	C37	C42	F43	73.6°	30.0°
C37	C35	C33	H14	179.8°	179.9°
C35	C37	C38	H16	178.7°	180.0°
C12	C13	C6	C14	179.5°	179.5°
C12	C13	C6	C1	179.8°	180.0°
C13	C12	C10	N8	1.2°	0.6°
C12	C13	C14	N8	0.2°	0.3°
C12	C13	C14	N5	179.3°	179.7°
C12	C13	C6	H3	0.2°	0.5°
C13	C12	C10	H5	178.9°	179.8°
C13	C12	C15	H6	53.1°	155.0°
C13	C12	C15	H7	66.3°	35.0°
C10	C12	C13	C6	178.9°	179.8°
C10	C12	C13	C14	0.6°	0.6°
C12	C10	N8	H5	180.0°	179.6°
C12	C10	N8	C14	1.3°	0.4°
C12	C10	N8	H4	178.7°	179.6°
C10	C12	C15	H6	128.2°	24.9°
C10	C12	C15	H7	112.4°	144.8°
C13	C6	C1	H3	180.0°	179.5°
C13	C6	C1	C3	0.3°	0.0°
C6	C13	C14	N8	179.8°	180.0°
C6	C13	C14	N5	1.1°	0.7°
C13	C6	C1	H1	179.7°	179.8°
C1	C6	C13	C14	0.7°	0.5°
C6	C1	C3	H1	180.0°	179.8°
C6	C1	C3	N5	1.2°	0.2°
C6	C1	C3	H2	178.8°	179.8°
C13	C14	N8	C10	0.9°	0.0°
C13	C14	N8	N5	179.2°	179.2°
C13	C14	N5	C3	0.3°	0.5°
C14	C13	C6	H3	179.3°	180.0°
C13	C14	N8	H4	179.1°	180.0°
C10	N8	C14	H4	180.0°	180.0°
C10	N8	C14	N5	179.9°	179.2°
C1	C3	N5	C14	0.9°	0.0°
C1	C3	N5	H2	180.0°	180.0°
C3	C1	C6	H3	179.7°	179.5°
N8	C14	N5	C3	179.3°	179.6°
C14	N8	C10	H5	178.7°	180.0°
C14	N5	C3	H2	179.1°	180.0°
N5	C14	N8	H4	0.1°	0.8°
N5	C3	C1	H1	178.8°	180.0°
H1	C1	C3	H2	1.2°	0.1°
H1	C1	C6	H3	0.3°	0.3°
H4	N8	C10	H5	1.3°	0.0°
H9	C23	C25	H10	0.9°	0.2°
H11	N27	C29	H12	15.9°	119.9°
H11	N27	C29	H13	100.6°	120.0°
H14	C33	C35	H15	0.2°	0.1°
H16	C38	C40	H17	0.8°	0.2°

Release date:	2013-03-27
Definition date:	2012-11-12
Last modified:	2013-03-22
Release status:	REL
Processing site:	RCSB
Derived from:	4HVS