85P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O23	S21	doub	1.42Å	1.43Å
O22	S21	doub	1.42Å	1.42Å
S21	O17	sing	1.52Å	1.64Å
O17	C1	sing	1.36Å	1.42Å
C1	C2	doub	1.40Å	1.39Å	Aromatic
C1	C3	sing	1.38Å	1.37Å	Aromatic
C2	C5	sing	1.36Å	1.36Å	Aromatic
C3	C4	doub	1.40Å	1.41Å	Aromatic
C5	C6	doub	1.41Å	1.41Å	Aromatic
C4	C6	sing	1.42Å	1.42Å	Aromatic
C4	C7	sing	1.46Å	1.42Å	Aromatic
C6	N24	sing	1.33Å	1.37Å	Aromatic
O20	C18	doub	1.22Å	1.30Å
C7	C18	sing	1.48Å	1.50Å
C7	C8	doub	1.39Å	1.37Å	Aromatic
C18	O19	sing	1.35Å	1.23Å
N24	C9	doub	1.32Å	1.33Å	Aromatic
C8	C9	sing	1.40Å	1.40Å	Aromatic
C9	C10	sing	1.48Å	1.48Å
C12	C10	doub	1.39Å	1.40Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.39Å	1.40Å	Aromatic
C13	C14	doub	1.38Å	1.38Å	Aromatic
C11	C15	doub	1.38Å	1.38Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C14	CL16	sing	1.74Å	1.74Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
O19	H9	sing	0.97Å	0.95Å
S21	F1	sing	1.61Å	1.65Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O23	S21	O22	122.0°	123.2°
O23	S21	O17	104.0°	106.4°
O23	S21	F1	108.0°	106.4°
O22	S21	O17	108.2°	106.4°
O22	S21	F1	110.4°	106.4°
S21	O17	C1	119.2°	114.0°
O17	S21	F1	102.3°	107.2°
O17	C1	C2	119.7°	119.7°
O17	C1	C3	119.0°	119.7°
C2	C1	C3	121.3°	120.6°
C1	C2	C5	120.3°	121.0°
C1	C2	H1	119.9°	119.5°
C1	C3	C4	119.8°	119.5°
C1	C3	H2	120.1°	120.3°
C2	C5	C6	120.8°	119.9°
C5	C2	H1	119.9°	119.5°
C2	C5	H3	119.6°	120.1°
C3	C4	C6	119.3°	119.9°
C3	C4	C7	123.7°	121.5°
C4	C3	H2	120.1°	120.2°
C5	C6	C4	118.6°	119.1°
C5	C6	N24	118.5°	121.0°
C6	C5	H3	119.6°	120.0°
C6	C4	C7	116.9°	118.6°
C4	C6	N24	122.7°	119.9°
C4	C7	C18	122.6°	121.3°
C4	C7	C8	119.0°	117.3°
C6	N24	C9	118.2°	122.4°
O20	C18	C7	113.4°	120.0°
O20	C18	O19	124.2°	120.0°
C18	C7	C8	118.4°	121.4°
C7	C18	O19	122.4°	120.0°
C7	C8	C9	120.4°	119.4°
C7	C8	H4	119.8°	120.3°
C18	O19	H9	109.5°	117.0°
N24	C9	C8	122.6°	122.3°
N24	C9	C10	116.7°	118.9°
C8	C9	C10	120.6°	118.8°
C9	C8	H4	119.8°	120.3°
C9	C10	C12	121.9°	120.2°
C9	C10	C11	120.2°	120.1°
C10	C12	C13	121.1°	119.9°
C12	C10	C11	117.9°	119.8°
C10	C12	H6	119.5°	120.0°
C12	C13	C14	119.1°	120.1°
C13	C12	H6	119.4°	120.0°
C12	C13	H7	120.4°	120.0°
C10	C11	C15	121.4°	119.8°
C10	C11	H5	119.3°	120.1°
C13	C14	C15	121.3°	120.2°
C13	C14	CL16	119.6°	119.9°
C14	C13	H7	120.5°	119.9°
C11	C15	C14	119.2°	120.2°
C15	C11	H5	119.3°	120.1°
C11	C15	H8	120.4°	119.9°
C15	C14	CL16	119.0°	119.9°
C14	C15	H8	120.4°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O23	S21	O22	O17	120.4°	123.0°
O23	S21	O22	F1	128.4°	123.0°
O23	S21	O17	F1	112.4°	113.5°
O23	S21	O17	C1	177.4°	165.0°
O22	S21	O17	F1	116.6°	113.5°
O22	S21	O17	C1	51.5°	32.1°
S21	O17	C1	C2	82.4°	90.0°
S21	O17	C1	C3	96.3°	90.3°
O17	C1	C2	C3	178.7°	179.7°
O17	C1	C2	C5	177.4°	179.8°
O17	C1	C3	C4	177.3°	179.7°
O17	C1	C2	H1	2.6°	0.4°
O17	C1	C3	H2	2.7°	0.2°
C1	O17	S21	F1	65.0°	81.5°
C1	C2	C5	H1	180.0°	179.9°
C2	C1	C3	C4	1.4°	0.0°
C1	C2	C5	C6	0.0°	0.1°
C2	C1	C3	H2	178.6°	179.9°
C1	C2	C5	H3	180.0°	180.0°
C3	C1	C2	C5	1.3°	0.1°
C1	C3	C4	H2	180.0°	180.0°
C1	C3	C4	C6	0.2°	0.0°
C1	C3	C4	C7	176.5°	180.0°
C3	C1	C2	H1	178.7°	180.0°
C2	C5	C6	H3	180.0°	179.9°
C2	C5	C6	C4	1.2°	0.0°
C2	C5	C6	N24	175.3°	179.9°
C3	C4	C6	C5	1.1°	0.0°
C3	C4	C6	C7	176.8°	180.0°
C3	C4	C6	N24	175.3°	179.9°
C3	C4	C7	C18	6.1°	0.0°
C3	C4	C7	C8	174.1°	180.0°
C5	C6	C4	N24	176.4°	179.9°
C5	C6	C4	C7	177.9°	180.0°
C5	C6	N24	C9	174.6°	180.0°
C6	C5	C2	H1	180.0°	180.0°
C6	C4	C7	C18	177.2°	180.0°
C6	C4	C7	C8	2.5°	0.0°
C4	C6	N24	C9	1.7°	0.1°
C6	C4	C3	H2	179.8°	180.0°
C4	C6	C5	H3	178.8°	180.0°
C7	C4	C6	N24	1.6°	0.1°
C4	C7	C18	O20	109.9°	5.7°
C4	C7	C18	C8	179.7°	180.0°
C4	C7	C18	O19	70.3°	174.4°
C4	C7	C8	C9	0.3°	0.0°
C7	C4	C3	H2	3.6°	0.0°
C4	C7	C8	H4	179.6°	180.0°
C6	N24	C9	C8	4.2°	0.0°
C6	N24	C9	C10	172.5°	180.0°
N24	C6	C5	H3	4.7°	0.0°
O20	C18	C7	O19	179.8°	180.0°
O20	C18	C7	C8	70.4°	174.3°
O20	C18	O19	H9	0.0°	0.0°
C18	C7	C8	C9	179.4°	180.0°
C18	C7	C8	H4	0.6°	0.0°
C7	C18	O19	H9	179.8°	180.0°
C8	C7	C18	O19	109.4°	5.6°
C7	C8	C9	N24	3.2°	0.0°
C7	C8	C9	H4	180.0°	180.0°
C7	C8	C9	C10	173.3°	180.0°
N24	C9	C8	C10	176.5°	180.0°
N24	C9	C10	C12	29.9°	179.7°
N24	C9	C10	C11	150.1°	0.0°
N24	C9	C8	H4	176.8°	180.0°
C8	C9	C10	C12	146.8°	0.3°
C8	C9	C10	C11	33.2°	180.0°
C9	C10	C12	C11	180.0°	179.7°
C9	C10	C12	C13	179.1°	180.0°
C9	C10	C11	C15	179.0°	180.0°
C10	C9	C8	H4	6.7°	0.0°
C9	C10	C11	H5	1.0°	0.0°
C9	C10	C12	H6	0.9°	0.0°
C10	C12	C13	H6	180.0°	180.0°
C10	C12	C13	C14	0.1°	0.0°
C12	C10	C11	C15	1.0°	0.2°
C12	C10	C11	H5	179.0°	179.7°
C10	C12	C13	H7	179.9°	180.0°
C13	C12	C10	C11	0.9°	0.2°
C12	C13	C14	H7	180.0°	180.0°
C12	C13	C14	C15	1.1°	0.3°
C12	C13	C14	CL16	178.3°	180.0°
C10	C11	C15	H5	180.0°	179.9°
C10	C11	C15	C14	0.0°	0.0°
C11	C10	C12	H6	179.1°	179.8°
C10	C11	C15	H8	180.0°	180.0°
C13	C14	C15	C11	1.1°	0.3°
C13	C14	C15	CL16	179.4°	179.7°
C14	C13	C12	H6	179.8°	180.0°
C13	C14	C15	H8	178.9°	179.7°
C11	C15	C14	H8	180.0°	180.0°
C11	C15	C14	CL16	178.3°	180.0°
C14	C15	C11	H5	180.0°	180.0°
C15	C14	C13	H7	178.8°	179.8°
CL16	C14	C13	H7	1.8°	0.0°
CL16	C14	C15	H8	1.7°	0.0°
H1	C2	C5	H3	0.0°	0.1°
H5	C11	C15	H8	0.0°	0.0°
H6	C12	C13	H7	0.2°	0.0°

Release date:	2018-01-17
Definition date:	2017-01-05
Last modified:	2018-01-12
Release status:	REL
Processing site:	RCSB
Derived from:	5UEH