1FS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C11	sing	1.74Å	1.80Å
O1	N2	sing	1.22Å	1.22Å
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.37Å	Aromatic
C11	C12	sing	1.38Å	1.41Å	Aromatic
C9	C8	doub	1.38Å	1.40Å	Aromatic
N2	C4	sing	1.48Å	1.39Å
N2	O2	doub	1.22Å	1.22Å
C12	C13	doub	1.39Å	1.41Å	Aromatic
C4	C5	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C3	C2	doub	1.40Å	1.38Å	Aromatic
C6	C7	doub	1.39Å	1.40Å	Aromatic
C8	C13	sing	1.39Å	1.37Å	Aromatic
C8	O3	sing	1.36Å	1.37Å
C13	O4	sing	1.36Å	1.38Å
O5	N3	doub	1.22Å	1.22Å
C2	C7	sing	1.40Å	1.37Å	Aromatic
C2	C1	sing	1.43Å	1.28Å
C7	O3	sing	1.36Å	1.36Å
C1	N1	trip	1.14Å	1.15Å
C16	C15	doub	1.38Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C15	C14	sing	1.39Å	1.37Å	Aromatic
N3	C17	sing	1.48Å	1.39Å
N3	O6	sing	1.22Å	1.22Å
C17	C18	doub	1.38Å	1.39Å	Aromatic
O4	C14	sing	1.36Å	1.37Å
C14	C19	doub	1.40Å	1.40Å	Aromatic
C18	C19	sing	1.40Å	1.39Å	Aromatic
C19	C20	sing	1.43Å	1.29Å
C20	N4	trip	1.14Å	1.16Å
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C15	H8	sing	1.08Å	1.08Å
C18	H9	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C11	C10	115.1°	119.9°
CL	C11	C12	124.8°	120.0°
O1	N2	C4	118.9°	120.0°
O1	N2	O2	120.8°	120.1°
C11	C10	C9	119.5°	120.2°
C10	C11	C12	120.1°	120.1°
C11	C10	H5	120.2°	119.9°
C10	C9	C8	120.9°	120.0°
C10	C9	H4	119.5°	120.0°
C9	C10	H5	120.3°	120.0°
C11	C12	C13	120.4°	120.0°
C11	C12	H6	119.8°	120.0°
C9	C8	C13	120.7°	119.9°
C9	C8	O3	119.2°	120.1°
C8	C9	H4	119.5°	120.0°
C4	N2	O2	120.3°	120.0°
N2	C4	C5	118.6°	119.8°
N2	C4	C3	120.9°	119.8°
C12	C13	C8	118.4°	119.8°
C12	C13	O4	124.2°	120.1°
C13	C12	H6	119.8°	120.0°
C5	C4	C3	120.5°	120.3°
C4	C5	C6	118.8°	120.4°
C4	C5	H2	120.6°	119.8°
C4	C3	C2	120.8°	119.9°
C4	C3	H1	119.6°	120.1°
C5	C6	C7	119.8°	120.1°
C6	C5	H2	120.6°	119.8°
C5	C6	H3	120.1°	119.9°
C3	C2	C7	118.8°	119.6°
C3	C2	C1	122.6°	120.2°
C2	C3	H1	119.6°	120.0°
C6	C7	C2	121.2°	119.7°
C6	C7	O3	121.8°	120.1°
C7	C6	H3	120.1°	120.0°
C13	C8	O3	120.1°	120.0°
C8	C13	O4	117.4°	120.1°
C8	O3	C7	109.1°	118.0°
C13	O4	C14	112.2°	118.0°
O5	N3	C17	119.0°	120.0°
O5	N3	O6	121.2°	120.0°
C7	C2	C1	118.6°	120.2°
C2	C7	O3	116.8°	120.2°
C2	C1	N1	177.0°	180.0°
C15	C16	C17	119.1°	120.4°
C16	C15	C14	121.9°	120.1°
C15	C16	H7	120.4°	119.7°
C16	C15	H8	119.0°	120.0°
C16	C17	N3	119.9°	119.8°
C16	C17	C18	120.1°	120.3°
C17	C16	H7	120.5°	119.9°
C15	C14	O4	114.9°	120.2°
C15	C14	C19	119.0°	119.7°
C14	C15	H8	119.0°	119.9°
C17	N3	O6	119.7°	120.0°
N3	C17	C18	120.0°	119.8°
C17	C18	C19	120.4°	119.9°
C17	C18	H9	119.8°	120.0°
O4	C14	C19	126.1°	120.1°
C14	C19	C18	119.5°	119.6°
C14	C19	C20	124.8°	120.1°
C18	C19	C20	115.8°	120.2°
C19	C18	H9	119.8°	120.1°
C19	C20	N4	177.1°	179.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C11	C10	C12	179.8°	180.0°
CL	C11	C10	C9	180.0°	180.0°
CL	C11	C12	C13	179.7°	180.0°
CL	C11	C10	H5	0.0°	0.0°
CL	C11	C12	H6	0.3°	0.1°
O1	N2	C4	O2	179.4°	180.0°
O1	N2	C4	C5	94.2°	179.9°
O1	N2	C4	C3	85.4°	0.0°
C11	C10	C9	H5	180.0°	180.0°
C11	C10	C9	C8	0.0°	0.0°
C10	C11	C12	C13	0.6°	0.0°
C11	C10	C9	H4	180.0°	180.0°
C10	C11	C12	H6	179.5°	179.9°
C9	C10	C11	C12	0.2°	0.0°
C10	C9	C8	H4	180.0°	180.0°
C10	C9	C8	C13	0.2°	0.0°
C10	C9	C8	O3	178.4°	179.8°
C11	C12	C13	H6	180.0°	179.9°
C11	C12	C13	C8	0.7°	0.0°
C11	C12	C13	O4	178.3°	179.7°
C12	C11	C10	H5	179.8°	180.0°
C9	C8	C13	C12	0.5°	0.0°
C9	C8	C13	O3	178.6°	179.8°
C9	C8	C13	O4	178.2°	179.7°
C9	C8	O3	C7	26.4°	94.0°
C8	C9	C10	H5	180.0°	180.0°
N2	C4	C5	C3	179.6°	180.0°
N2	C4	C5	C6	180.0°	180.0°
N2	C4	C3	C2	179.2°	180.0°
N2	C4	C3	H1	0.8°	0.1°
N2	C4	C5	H2	0.0°	0.1°
O2	N2	C4	C5	85.3°	0.0°
O2	N2	C4	C3	95.1°	180.0°
C12	C13	C8	O4	177.7°	179.8°
C12	C13	C8	O3	178.0°	179.8°
C12	C13	O4	C14	79.1°	99.3°
C4	C5	C6	H2	180.0°	179.9°
C5	C4	C3	C2	1.2°	0.1°
C4	C5	C6	C7	1.3°	0.0°
C5	C4	C3	H1	178.8°	180.0°
C4	C5	C6	H3	178.8°	179.9°
C3	C4	C5	C6	0.4°	0.0°
C4	C3	C2	H1	180.0°	179.9°
C4	C3	C2	C7	0.4°	0.0°
C4	C3	C2	C1	179.3°	179.8°
C3	C4	C5	H2	179.6°	180.0°
C5	C6	C7	H3	180.0°	179.9°
C5	C6	C7	C2	2.1°	0.1°
C5	C6	C7	O3	176.9°	179.8°
C3	C2	C7	C6	1.3°	0.0°
C3	C2	C7	C1	179.0°	179.7°
C3	C2	C7	O3	176.3°	179.7°
C3	C2	C1	N1	160.7°	41.4°
C6	C7	O3	C8	74.3°	5.1°
C6	C7	C2	O3	175.0°	179.7°
C6	C7	C2	C1	177.7°	179.7°
C7	C6	C5	H2	178.8°	179.9°
C13	C8	O3	C7	152.2°	85.8°
C8	C13	O4	C14	98.4°	81.0°
C13	C8	C9	H4	179.8°	180.0°
C8	C13	C12	H6	179.3°	180.0°
O3	C8	C13	O4	0.4°	0.0°
C8	O3	C7	C2	100.7°	175.1°
O3	C8	C9	H4	1.6°	0.2°
C13	O4	C14	C15	83.0°	5.4°
C13	O4	C14	C19	93.9°	174.6°
O4	C13	C12	H6	1.8°	0.2°
O5	N3	C17	C16	67.2°	179.7°
O5	N3	C17	O6	179.6°	179.9°
O5	N3	C17	C18	112.4°	0.1°
C7	C2	C1	N1	20.3°	138.4°
C7	C2	C3	H1	179.7°	180.0°
C2	C7	C6	H3	177.9°	180.0°
C1	C2	C7	O3	2.7°	0.0°
C1	C2	C3	H1	0.7°	0.3°
O3	C7	C6	H3	3.1°	0.3°
C15	C16	C17	H7	180.0°	179.9°
C16	C15	C14	H8	180.0°	180.0°
C15	C16	C17	N3	179.9°	179.7°
C15	C16	C17	C18	0.2°	0.0°
C16	C15	C14	O4	178.2°	180.0°
C16	C15	C14	C19	1.1°	0.0°
C17	C16	C15	C14	0.3°	0.0°
C16	C17	N3	C18	179.7°	179.8°
C16	C17	N3	O6	113.2°	0.2°
C16	C17	C18	C19	0.1°	0.0°
C17	C16	C15	H8	179.7°	180.0°
C16	C17	C18	H9	179.9°	180.0°
C15	C14	O4	C19	176.9°	180.0°
C15	C14	C19	C18	1.4°	0.0°
C15	C14	C19	C20	180.0°	180.0°
C14	C15	C16	H7	179.7°	180.0°
N3	C17	C18	C19	179.5°	179.7°
N3	C17	C16	H7	0.1°	0.2°
N3	C17	C18	H9	0.4°	0.2°
O6	N3	C17	C18	67.1°	180.0°
C17	C18	C19	C14	1.0°	0.0°
C17	C18	C19	H9	180.0°	180.0°
C17	C18	C19	C20	179.7°	180.0°
C18	C17	C16	H7	179.8°	180.0°
O4	C14	C19	C18	178.2°	180.0°
O4	C14	C19	C20	3.2°	0.0°
O4	C14	C15	H8	1.8°	0.0°
C14	C19	C18	C20	178.7°	180.0°
C14	C19	C20	N4	173.5°	175.9°
C19	C14	C15	H8	178.9°	180.0°
C14	C19	C18	H9	179.1°	180.0°
C18	C19	C20	N4	5.2°	4.1°
C20	C19	C18	H9	0.3°	0.0°
H2	C5	C6	H3	1.2°	0.0°
H4	C9	C10	H5	0.0°	0.0°
H7	C16	C15	H8	0.3°	0.0°

Release date:	2015-04-01
Definition date:	2013-01-17
Last modified:	2015-03-27
Release status:	REL
Processing site:	RCSB
Derived from:	4IPO