25Z

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.46Å	Aromatic
C1	C6	sing	1.38Å	1.44Å	Aromatic
F1	C7	sing	1.40Å	1.39Å
N1	C10	doub	1.30Å	1.36Å	Aromatic
N1	C11	sing	1.31Å	1.36Å	Aromatic
O1	C8	doub	1.22Å	1.35Å
S1	C9	sing	1.76Å	1.70Å	Aromatic
S1	C10	sing	1.71Å	1.71Å	Aromatic
C2	C3	sing	1.38Å	1.46Å	Aromatic
C2	C7	sing	1.51Å	1.43Å
F2	C7	sing	1.40Å	1.38Å
N2	C10	sing	1.38Å	1.34Å
N2	C12	sing	1.40Å	1.42Å
C3	C4	doub	1.40Å	1.47Å	Aromatic
F3	C7	sing	1.40Å	1.39Å
N3	C11	sing	1.39Å	1.36Å
C4	C5	sing	1.40Å	1.47Å	Aromatic
C4	C8	sing	1.48Å	1.40Å
C5	C6	doub	1.38Å	1.44Å	Aromatic
C8	C9	sing	1.41Å	1.53Å
C9	C11	doub	1.38Å	1.40Å	Aromatic
C12	C13	doub	1.39Å	1.48Å	Aromatic
C12	C17	sing	1.39Å	1.45Å	Aromatic
C13	C14	sing	1.38Å	1.45Å	Aromatic
C14	C15	doub	1.38Å	1.44Å	Aromatic
C15	C16	sing	1.38Å	1.44Å	Aromatic
C16	C17	doub	1.38Å	1.44Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
N2	HN2	sing	0.97Å	1.00Å
C3	H3	sing	1.08Å	1.08Å
N3	HN3	sing	0.97Å	1.00Å
N3	HN3A	sing	0.97Å	1.00Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C13	H13	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
C17	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	121.5°	120.3°
C1	C2	C3	117.2°	120.1°
C1	C2	C7	120.0°	120.0°
C2	C1	H1	119.3°	119.8°
C1	C6	C5	120.4°	120.1°
C6	C1	H1	119.3°	119.8°
C1	C6	H6	119.8°	120.0°
F1	C7	C2	111.3°	109.4°
F1	C7	F2	107.5°	109.5°
F1	C7	F3	108.3°	109.5°
C10	N1	C11	111.3°	117.4°
N1	C10	S1	113.9°	110.8°
N1	C10	N2	120.9°	124.6°
N1	C11	N3	121.7°	123.2°
N1	C11	C9	113.5°	113.6°
O1	C8	C4	118.8°	120.0°
O1	C8	C9	115.7°	120.0°
C9	S1	C10	90.1°	90.6°
S1	C9	C8	121.6°	126.1°
S1	C9	C11	111.2°	107.7°
S1	C10	N2	125.3°	124.6°
C3	C2	C7	122.8°	119.9°
C2	C3	C4	122.6°	119.8°
C2	C3	H3	118.7°	120.1°
C2	C7	F2	110.6°	109.4°
C2	C7	F3	110.7°	109.4°
F2	C7	F3	108.3°	109.5°
C10	N2	C12	129.0°	120.0°
C10	N2	HN2	115.5°	120.0°
N2	C12	C13	125.8°	120.1°
N2	C12	C17	117.2°	120.1°
C12	N2	HN2	115.5°	120.1°
C3	C4	C5	117.2°	119.7°
C3	C4	C8	121.9°	120.2°
C4	C3	H3	118.7°	120.1°
N3	C11	C9	124.8°	123.2°
C11	N3	HN3	109.5°	120.0°
C11	N3	HN3A	109.4°	120.0°
C5	C4	C8	120.9°	120.1°
C4	C5	C6	121.0°	119.9°
C4	C5	H5	119.5°	120.1°
C4	C8	C9	125.4°	120.1°
C6	C5	H5	119.5°	120.1°
C5	C6	H6	119.8°	119.9°
C8	C9	C11	127.2°	126.2°
C13	C12	C17	117.0°	119.8°
C12	C13	C14	121.2°	120.0°
C12	C13	H13	119.4°	120.0°
C12	C17	C16	121.5°	120.0°
C12	C17	H17	119.3°	120.0°
C13	C14	C15	119.7°	120.1°
C14	C13	H13	119.4°	120.0°
C13	C14	H14	120.2°	120.0°
C14	C15	C16	120.4°	120.1°
C15	C14	H14	120.2°	119.9°
C14	C15	H15	119.8°	120.0°
C15	C16	C17	120.3°	120.0°
C16	C15	H15	119.8°	119.8°
C15	C16	H16	119.8°	120.0°
C17	C16	H16	119.9°	120.0°
C16	C17	H17	119.3°	120.0°
HN3	N3	HN3A	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.7°
C1	C2	C7	F1	175.6°	0.0°
C1	C2	C3	C7	179.9°	180.0°
C1	C2	C7	F2	65.0°	120.0°
C1	C2	C3	C4	0.1°	0.1°
C1	C2	C7	F3	55.1°	120.0°
C2	C1	C6	C5	0.0°	0.0°
C1	C2	C3	H3	179.9°	180.0°
C2	C1	C6	H6	180.0°	180.0°
C6	C1	C2	C3	0.0°	0.1°
C6	C1	C2	C7	179.9°	180.0°
C1	C6	C5	C4	0.0°	0.0°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	H5	180.0°	180.0°
F1	C7	C2	C3	4.5°	180.0°
F1	C7	C2	F2	119.4°	120.0°
F1	C7	C2	F3	120.5°	120.0°
F1	C7	F2	F3	116.8°	120.1°
N1	C10	S1	C9	0.4°	0.0°
N1	C10	S1	N2	179.6°	180.0°
N1	C10	N2	C12	167.8°	3.6°
C10	N1	C11	N3	179.6°	180.0°
C10	N1	C11	C9	0.3°	0.0°
N1	C10	N2	HN2	12.2°	176.4°
N1	C11	C9	S1	0.6°	0.0°
C11	N1	C10	S1	0.2°	0.0°
C11	N1	C10	N2	179.4°	180.0°
N1	C11	N3	C9	179.2°	180.0°
N1	C11	C9	C8	178.8°	180.0°
N1	C11	N3	HN3	0.0°	0.0°
N1	C11	N3	HN3A	120.0°	180.0°
O1	C8	C9	S1	175.3°	173.1°
O1	C8	C4	C3	140.5°	26.0°
O1	C8	C4	C5	39.5°	154.1°
O1	C8	C4	C9	176.5°	180.0°
O1	C8	C9	C11	4.0°	6.9°
C9	S1	C10	N2	179.2°	180.0°
S1	C9	C11	N3	179.9°	180.0°
S1	C9	C8	C4	1.3°	6.9°
S1	C9	C8	C11	179.4°	180.0°
S1	C10	N2	C12	11.8°	176.3°
C10	S1	C9	C8	178.9°	180.0°
C10	S1	C9	C11	0.5°	0.0°
S1	C10	N2	HN2	168.2°	3.7°
C3	C2	C7	F2	114.9°	59.9°
C2	C3	C4	H3	180.0°	180.0°
C3	C2	C7	F3	125.0°	60.0°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	C8	179.8°	180.0°
C3	C2	C1	H1	180.0°	179.7°
C2	C7	F2	F3	121.5°	119.9°
C7	C2	C3	C4	180.0°	180.0°
C7	C2	C1	H1	0.1°	0.3°
C7	C2	C3	H3	0.0°	0.0°
C10	N2	C12	HN2	180.0°	180.0°
C10	N2	C12	C13	26.4°	148.1°
C10	N2	C12	C17	153.4°	32.2°
N2	C12	C13	C17	179.9°	179.7°
N2	C12	C13	C14	179.8°	180.0°
N2	C12	C17	C16	179.9°	179.8°
N2	C12	C13	H13	0.2°	0.1°
N2	C12	C17	H17	0.1°	0.0°
C3	C4	C5	C8	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C8	C9	43.0°	154.0°
C3	C4	C5	H5	179.9°	180.0°
N3	C11	C9	C8	0.4°	0.0°
C11	N3	HN3	HN3A	120.0°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C5	C4	C8	C9	137.0°	25.9°
C5	C4	C3	H3	179.8°	180.0°
C4	C5	C6	H6	180.0°	180.0°
C8	C4	C5	C6	179.9°	179.9°
C4	C8	C9	C11	179.4°	173.1°
C8	C4	C3	H3	0.1°	0.1°
C8	C4	C5	H5	0.1°	0.1°
C5	C6	C1	H1	179.9°	179.7°
C9	C11	N3	HN3	179.2°	180.0°
C9	C11	N3	HN3A	60.8°	0.0°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	C15	0.0°	0.0°
C13	C12	C17	C16	0.0°	0.6°
C13	C12	N2	HN2	153.5°	31.9°
C12	C13	C14	H14	180.0°	180.0°
C13	C12	C17	H17	180.0°	179.7°
C17	C12	C13	C14	0.1°	0.3°
C12	C17	C16	C15	0.1°	0.5°
C12	C17	C16	H17	180.0°	179.8°
C17	C12	N2	HN2	26.6°	147.8°
C17	C12	C13	H13	179.9°	179.8°
C12	C17	C16	H16	179.9°	179.7°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.1°	0.0°
C13	C14	C15	H15	179.9°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.2°	0.2°
C15	C14	C13	H13	180.0°	180.0°
C14	C15	C16	H16	179.8°	180.0°
C15	C16	C17	H16	180.0°	179.8°
C16	C15	C14	H14	179.9°	180.0°
C15	C16	C17	H17	179.9°	179.7°
C17	C16	C15	H15	179.8°	179.8°
H1	C1	C6	H6	0.1°	0.3°
H5	C5	C6	H6	0.0°	0.0°
H13	C13	C14	H14	0.0°	0.0°
H14	C14	C15	H15	0.1°	0.0°
H15	C15	C16	H16	0.2°	0.0°
H16	C16	C17	H17	0.1°	0.1°

Release date:	2012-10-26
Definition date:	2011-04-28
Last modified:	2012-10-26
Release status:	REL
Processing site:	RCSB
Derived from:	3RPR