386

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	S	sing	1.71Å	1.63Å	Aromatic
C11	C10	doub	1.35Å	1.41Å	Aromatic
N4	C14	sing	1.39Å	1.32Å	Aromatic
N4	C13	sing	1.37Å	1.34Å	Aromatic
C17	C14	doub	1.39Å	1.38Å	Aromatic
C17	C15	sing	1.38Å	1.37Å	Aromatic
S	C9	sing	1.76Å	1.63Å	Aromatic
N3	C13	sing	1.38Å	1.38Å
N3	C12	sing	1.35Å	1.37Å
C14	C20	sing	1.40Å	1.37Å	Aromatic
O4	C15	sing	1.37Å	1.34Å
O4	C19	sing	1.44Å	1.44Å
C13	N5	doub	1.31Å	1.34Å	Aromatic
C15	C16	doub	1.40Å	1.37Å	Aromatic
C10	C12	sing	1.47Å	1.48Å
C10	N2	sing	1.34Å	1.33Å	Aromatic
F3	C7	sing	1.40Å	1.38Å
O2	C8	doub	1.22Å	1.23Å
C12	O3	doub	1.22Å	1.23Å
C9	N2	doub	1.30Å	1.34Å	Aromatic
C9	N1	sing	1.39Å	1.40Å
C20	N5	sing	1.36Å	1.33Å	Aromatic
C20	C18	doub	1.40Å	1.37Å	Aromatic
C19	F5	sing	1.40Å	1.36Å
C19	F4	sing	1.40Å	1.36Å
C19	O5	sing	1.44Å	1.42Å
C16	C18	sing	1.38Å	1.38Å	Aromatic
C16	O5	sing	1.37Å	1.33Å
C8	N1	sing	1.35Å	1.38Å
C8	C1	sing	1.48Å	1.50Å
C7	F2	sing	1.40Å	1.34Å
C7	O1	sing	1.43Å	1.41Å
C7	F1	sing	1.40Å	1.36Å
O1	C3	sing	1.36Å	1.36Å
C1	C3	doub	1.40Å	1.41Å	Aromatic
C1	C2	sing	1.40Å	1.41Å	Aromatic
C3	C5	sing	1.39Å	1.39Å	Aromatic
C2	C4	doub	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C4	C6	sing	1.39Å	1.39Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
N3	H3	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
N4	H5	sing	0.97Å	1.00Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
C18	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
S	C11	C10	107.8°	109.2°
C11	S	C9	94.8°	90.7°
S	C11	H11	126.1°	125.4°
C11	C10	C12	129.6°	122.5°
C11	C10	N2	113.9°	115.0°
C10	C11	H11	126.1°	125.4°
C14	N4	C13	105.0°	107.2°
N4	C14	C17	127.5°	133.8°
N4	C14	C20	107.9°	106.1°
C14	N4	H5	127.5°	126.4°
N4	C13	N3	122.0°	125.1°
N4	C13	N5	113.6°	109.9°
C13	N4	H5	127.5°	126.3°
C14	C17	C15	113.7°	120.0°
C17	C14	C20	124.5°	120.0°
C14	C17	H8	123.2°	120.0°
C17	C15	O4	127.4°	131.2°
C17	C15	C16	121.6°	120.3°
C15	C17	H8	123.2°	120.1°
S	C9	N2	111.7°	109.5°
S	C9	N1	135.4°	125.3°
C13	N3	C12	121.8°	120.0°
N3	C13	N5	124.4°	125.1°
C13	N3	H3	119.1°	120.0°
N3	C12	C10	119.4°	120.0°
N3	C12	O3	120.3°	120.0°
C12	N3	H3	119.1°	119.9°
C14	C20	N5	110.7°	107.1°
C14	C20	C18	121.7°	119.6°
C15	O4	C19	103.5°	105.5°
O4	C15	C16	111.0°	108.5°
O4	C19	F5	111.7°	110.6°
O4	C19	F4	110.1°	110.7°
O4	C19	O5	108.9°	103.8°
C13	N5	C20	102.7°	109.7°
C15	C16	C18	124.6°	120.2°
C15	C16	O5	110.9°	108.5°
C12	C10	N2	116.5°	122.5°
C10	C12	O3	120.3°	120.0°
C10	N2	C9	111.8°	115.7°
F3	C7	F2	109.3°	109.4°
F3	C7	O1	111.4°	109.5°
F3	C7	F1	115.0°	109.5°
O2	C8	N1	122.1°	120.0°
O2	C8	C1	124.6°	120.0°
N2	C9	N1	112.8°	125.3°
C9	N1	C8	128.1°	120.0°
C9	N1	H1	116.0°	120.0°
N5	C20	C18	127.6°	133.3°
C20	C18	C16	113.9°	119.9°
C20	C18	H9	123.1°	120.1°
F5	C19	F4	112.7°	110.5°
F5	C19	O5	105.3°	110.6°
F4	C19	O5	107.9°	110.5°
C19	O5	C16	104.6°	105.5°
C18	C16	O5	124.6°	131.2°
C16	C18	H9	123.0°	120.0°
N1	C8	C1	113.3°	120.0°
C8	N1	H1	115.9°	120.0°
C8	C1	C3	122.9°	120.2°
C8	C1	C2	118.8°	120.2°
F2	C7	O1	105.8°	109.5°
F2	C7	F1	105.2°	109.5°
O1	C7	F1	109.6°	109.5°
C7	O1	C3	119.6°	117.0°
O1	C3	C1	121.9°	120.1°
O1	C3	C5	117.5°	120.1°
C3	C1	C2	118.3°	119.6°
C1	C3	C5	120.5°	119.7°
C1	C2	C4	120.6°	119.9°
C1	C2	H2	119.7°	120.0°
C3	C5	C6	120.4°	120.1°
C3	C5	H6	119.8°	120.0°
C2	C4	C6	120.2°	120.3°
C4	C2	H2	119.7°	120.1°
C2	C4	H4	119.9°	119.9°
C5	C6	C4	120.0°	120.4°
C6	C5	H6	119.8°	119.9°
C5	C6	H7	120.0°	119.8°
C6	C4	H4	119.9°	119.8°
C4	C6	H7	120.0°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S	C11	C10	H11	180.0°	179.9°
S	C11	C10	C12	179.2°	180.0°
S	C11	C10	N2	0.6°	0.3°
C11	S	C9	N2	0.4°	0.3°
C11	S	C9	N1	179.4°	180.0°
C10	C11	S	C9	0.6°	0.0°
C11	C10	C12	N3	4.6°	179.7°
C11	C10	C12	N2	178.6°	179.7°
C11	C10	C12	O3	179.1°	0.3°
C11	C10	N2	C9	0.3°	0.6°
C14	N4	C13	H5	180.0°	179.7°
N4	C14	C17	C20	178.6°	179.9°
N4	C14	C17	C15	179.8°	180.0°
C14	N4	C13	N3	179.4°	180.0°
C14	N4	C13	N5	0.3°	0.1°
N4	C14	C20	N5	1.4°	0.1°
N4	C14	C20	C18	179.8°	180.0°
N4	C14	C17	H8	0.2°	0.1°
C13	N4	C14	C17	179.7°	180.0°
N4	C13	N3	N5	179.0°	180.0°
N4	C13	N3	C12	171.9°	0.0°
C13	N4	C14	C20	1.0°	0.1°
N4	C13	N5	C20	0.5°	0.0°
N4	C13	N3	H3	8.1°	180.0°
C14	C17	C15	H8	180.0°	179.9°
C14	C17	C15	O4	179.8°	180.0°
C14	C17	C15	C16	0.2°	0.1°
C17	C14	C20	N5	179.8°	180.0°
C17	C14	C20	C18	1.3°	0.1°
C17	C14	N4	H5	0.3°	0.4°
C15	C17	C14	C20	1.2°	0.1°
C17	C15	O4	C16	179.9°	179.9°
C17	C15	O4	C19	174.3°	162.6°
C17	C15	C16	C18	0.8°	0.0°
C17	C15	C16	O5	179.4°	179.9°
S	C9	N2	C10	0.1°	0.5°
S	C9	N2	N1	179.2°	179.7°
S	C9	N1	C8	6.2°	0.3°
S	C9	N1	H1	173.8°	179.9°
C9	S	C11	H11	179.5°	180.0°
C13	N3	C12	H3	180.0°	179.9°
C13	N3	C12	C10	171.4°	180.0°
C13	N3	C12	O3	4.9°	0.0°
N3	C13	N5	C20	178.6°	180.0°
N3	C13	N4	H5	0.6°	0.3°
C12	N3	C13	N5	7.1°	180.0°
N3	C12	C10	O3	176.3°	180.0°
N3	C12	C10	N2	174.0°	0.0°
C14	C20	N5	C13	1.1°	0.0°
C14	C20	N5	C18	178.3°	179.9°
C14	C20	C18	C16	0.3°	0.0°
C20	C14	N4	H5	179.1°	179.8°
C20	C14	C17	H8	178.8°	180.0°
C14	C20	C18	H9	179.7°	180.0°
C15	O4	C19	F5	106.1°	145.9°
C15	O4	C19	F4	127.8°	91.4°
C15	O4	C19	O5	9.8°	27.2°
O4	C15	C16	C18	179.2°	179.9°
O4	C15	C16	O5	0.7°	0.0°
O4	C15	C17	H8	0.2°	0.1°
C19	O4	C15	C16	5.6°	17.3°
O4	C19	F5	F4	124.6°	122.9°
O4	C19	F5	O5	118.0°	114.4°
O4	C19	F4	O5	118.7°	114.4°
O4	C19	O5	C16	10.2°	27.2°
C13	N5	C20	C18	179.5°	179.9°
N5	C13	N3	H3	172.9°	0.1°
N5	C13	N4	H5	179.8°	179.8°
C15	C16	C18	C20	0.7°	0.0°
C15	C16	O5	C19	6.8°	17.3°
C15	C16	C18	O5	178.4°	179.9°
C16	C15	C17	H8	179.8°	180.0°
C15	C16	C18	H9	179.3°	180.0°
C12	C10	N2	C9	179.1°	179.7°
C10	C12	N3	H3	8.6°	0.1°
C12	C10	C11	H11	0.8°	0.0°
N2	C10	C12	O3	2.3°	180.0°
C10	N2	C9	N1	179.3°	179.8°
N2	C10	C11	H11	179.5°	179.7°
F3	C7	F2	O1	120.0°	120.0°
F3	C7	F2	F1	124.0°	120.0°
F3	C7	O1	F1	128.4°	120.0°
F3	C7	O1	C3	153.1°	60.0°
O2	C8	N1	C9	4.7°	0.2°
O2	C8	N1	C1	179.3°	180.0°
O2	C8	C1	C3	37.8°	0.0°
O2	C8	C1	C2	144.6°	180.0°
O2	C8	N1	H1	175.3°	180.0°
O3	C12	N3	H3	175.1°	179.9°
N2	C9	N1	C8	172.7°	179.4°
N2	C9	N1	H1	7.3°	0.4°
C9	N1	C8	H1	180.0°	179.8°
C9	N1	C8	C1	176.0°	179.7°
N5	C20	C18	C16	178.5°	180.0°
N5	C20	C18	H9	1.5°	0.1°
C20	C18	C16	H9	180.0°	180.0°
C20	C18	C16	O5	179.1°	179.9°
F5	C19	F4	O5	115.8°	122.7°
F5	C19	O5	C16	109.7°	145.8°
F4	C19	O5	C16	129.7°	91.5°
C19	O5	C16	C18	174.7°	162.6°
O5	C16	C18	H9	0.9°	0.1°
N1	C8	C1	C3	141.4°	180.0°
N1	C8	C1	C2	36.1°	0.0°
C8	C1	C3	O1	2.1°	0.1°
C8	C1	C3	C2	177.6°	180.0°
C8	C1	C3	C5	179.0°	179.5°
C8	C1	C2	C4	178.6°	180.0°
C1	C8	N1	H1	4.0°	0.1°
C8	C1	C2	H2	1.4°	0.3°
F2	C7	O1	F1	113.0°	120.0°
F2	C7	O1	C3	34.5°	59.9°
C7	O1	C3	C1	81.5°	180.0°
C7	O1	C3	C5	99.5°	0.6°
F1	C7	O1	C3	78.4°	180.0°
O1	C3	C1	C5	178.9°	179.4°
O1	C3	C1	C2	179.7°	180.0°
O1	C3	C5	C6	180.0°	179.8°
O1	C3	C5	H6	0.0°	0.3°
C3	C1	C2	C4	1.0°	0.0°
C1	C3	C5	C6	1.1°	0.7°
C3	C1	C2	H2	179.0°	179.7°
C1	C3	C5	H6	178.9°	179.7°
C2	C1	C3	C5	1.4°	0.5°
C1	C2	C4	H2	180.0°	179.7°
C1	C2	C4	C6	0.2°	0.3°
C1	C2	C4	H4	179.8°	179.8°
C3	C5	C6	H6	180.0°	179.6°
C3	C5	C6	C4	0.3°	0.4°
C3	C5	C6	H7	179.7°	179.5°
C2	C4	C6	C5	0.2°	0.1°
C2	C4	C6	H4	180.0°	180.0°
C2	C4	C6	H7	179.8°	180.0°
C5	C6	C4	H7	180.0°	180.0°
C5	C6	C4	H4	179.8°	180.0°
C6	C4	C2	H2	179.8°	180.0°
C4	C6	C5	H6	179.7°	180.0°
H2	C2	C4	H4	0.2°	0.0°
H4	C4	C6	H7	0.2°	0.0°
H6	C5	C6	H7	0.3°	0.0°

Release date:	2014-07-30
Definition date:	2014-07-03
Last modified:	2014-09-05
Release status:	REL
Processing site:	RCSB
Derived from:	4TW9