4O9

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O20	C19	doub	1.21Å	1.25Å
C18	C19	sing	1.51Å	1.52Å
C18	O17	sing	1.43Å	1.41Å
CL2	C15	sing	1.74Å	1.76Å
C19	O21	sing	1.34Å	1.25Å
C13	C15	doub	1.38Å	1.38Å	Aromatic
C13	C11	sing	1.39Å	1.39Å	Aromatic
O17	C11	sing	1.36Å	1.36Å
C15	C14	sing	1.39Å	1.38Å	Aromatic
C11	C10	doub	1.40Å	1.39Å	Aromatic
C14	C12	doub	1.38Å	1.38Å	Aromatic
C10	C12	sing	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.48Å	1.49Å
N8	C9	sing	1.35Å	1.33Å
N8	C7	sing	1.46Å	1.44Å
C9	O16	doub	1.22Å	1.23Å
C7	C1	sing	1.51Å	1.53Å
F24	C3	sing	1.35Å	1.33Å
C1	C3	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.45Å	Aromatic
C3	C5	sing	1.39Å	1.39Å	Aromatic
F25	C2	sing	1.35Å	1.33Å
C2	C4	doub	1.39Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C4	C6	sing	1.38Å	1.38Å	Aromatic
C6	I23	sing	2.10Å	2.07Å
O21	H1	sing	0.97Å	0.95Å
C18	H2	sing	1.09Å	1.10Å
C18	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.08Å	1.08Å
C14	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
N8	H7	sing	0.97Å	1.00Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.08Å	1.08Å
C4	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O20	C19	C18	115.2°	120.0°
O20	C19	O21	125.9°	120.0°
C19	C18	O17	108.9°	109.5°
C18	C19	O21	118.9°	120.1°
C19	C18	H2	109.6°	109.5°
C19	C18	H3	109.6°	109.4°
C18	O17	C11	120.5°	117.0°
O17	C18	H2	109.6°	109.5°
O17	C18	H3	109.6°	109.5°
CL2	C15	C13	118.5°	119.8°
CL2	C15	C14	118.7°	119.8°
C19	O21	H1	109.5°	117.0°
C15	C13	C11	118.7°	120.1°
C13	C15	C14	122.8°	120.4°
C15	C13	H4	120.7°	119.9°
C13	C11	O17	121.5°	120.1°
C13	C11	C10	119.8°	119.7°
C11	C13	H4	120.6°	120.0°
O17	C11	C10	118.7°	120.2°
C15	C14	C12	117.6°	120.3°
C15	C14	H5	121.2°	119.8°
C11	C10	C12	119.6°	119.7°
C11	C10	C9	123.8°	120.1°
C14	C12	C10	121.4°	119.9°
C12	C14	H5	121.2°	119.9°
C14	C12	H6	119.3°	120.0°
C12	C10	C9	116.3°	120.2°
C10	C12	H6	119.3°	120.1°
C10	C9	N8	117.2°	120.0°
C10	C9	O16	121.4°	120.0°
C9	N8	C7	122.4°	120.0°
N8	C9	O16	121.1°	120.0°
C9	N8	H7	118.8°	120.0°
N8	C7	C1	110.8°	109.5°
C7	N8	H7	118.7°	120.0°
N8	C7	H8	109.1°	109.5°
N8	C7	H9	109.1°	109.5°
C7	C1	C3	127.7°	120.0°
C7	C1	C2	116.6°	120.0°
C1	C7	H8	109.1°	109.5°
C1	C7	H9	109.1°	109.5°
F24	C3	C1	121.0°	120.1°
F24	C3	C5	116.7°	120.0°
C3	C1	C2	115.6°	120.0°
C1	C3	C5	122.2°	120.0°
C1	C2	F25	117.1°	120.0°
C1	C2	C4	122.2°	119.9°
C3	C5	C6	120.2°	120.0°
C3	C5	H10	119.9°	120.0°
F25	C2	C4	120.8°	120.0°
C2	C4	C6	118.9°	120.0°
C2	C4	H11	120.5°	120.0°
C5	C6	C4	120.9°	120.1°
C5	C6	I23	118.4°	120.0°
C6	C5	H10	119.9°	120.0°
C4	C6	I23	120.6°	120.0°
C6	C4	H11	120.5°	120.0°
H2	C18	H3	109.5°	109.5°
H8	C7	H9	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O20	C19	C18	O21	178.2°	180.0°
O20	C19	C18	O17	164.8°	0.0°
O20	C19	O21	H1	0.0°	0.0°
O20	C19	C18	H2	75.3°	120.0°
O20	C19	C18	H3	44.8°	120.0°
C19	C18	O17	H2	119.9°	120.0°
C19	C18	O17	H3	119.9°	120.0°
C19	C18	O17	C11	76.0°	180.0°
C18	C19	O21	H1	178.0°	180.0°
C19	C18	H2	H3	120.2°	120.0°
O17	C18	C19	O21	17.0°	180.0°
C18	O17	C11	C13	19.5°	0.3°
C18	O17	C11	C10	162.7°	180.0°
O17	C18	H2	H3	120.3°	120.0°
CL2	C15	C13	C14	179.8°	179.9°
CL2	C15	C13	C11	179.6°	180.0°
CL2	C15	C14	C12	179.8°	180.0°
CL2	C15	C13	H4	0.4°	0.1°
CL2	C15	C14	H5	0.2°	0.1°
O21	C19	C18	H2	102.9°	60.0°
O21	C19	C18	H3	137.0°	60.0°
C15	C13	C11	H4	180.0°	179.8°
C15	C13	C11	O17	178.1°	180.0°
C15	C13	C11	C10	0.3°	0.3°
C13	C15	C14	C12	0.0°	0.1°
C13	C15	C14	H5	180.0°	180.0°
C13	C11	O17	C10	177.8°	179.7°
C11	C13	C15	C14	0.2°	0.1°
C13	C11	C10	C12	1.1°	0.6°
C13	C11	C10	C9	175.9°	179.7°
O17	C11	C10	C12	178.9°	179.7°
O17	C11	C10	C9	6.3°	0.0°
C11	O17	C18	H2	164.1°	60.0°
C11	O17	C18	H3	43.9°	60.0°
O17	C11	C13	H4	1.9°	0.1°
C15	C14	C12	H5	180.0°	179.9°
C15	C14	C12	C10	0.8°	0.3°
C14	C15	C13	H4	179.8°	179.9°
C15	C14	C12	H6	179.2°	179.9°
C11	C10	C12	C14	1.4°	0.6°
C11	C10	C12	C9	175.2°	179.8°
C11	C10	C9	N8	27.0°	180.0°
C11	C10	C9	O16	159.6°	0.0°
C10	C11	C13	H4	179.7°	179.8°
C11	C10	C12	H6	178.6°	179.7°
C14	C12	C10	H6	180.0°	179.7°
C14	C12	C10	C9	176.6°	179.7°
C12	C10	C9	N8	147.9°	0.2°
C12	C10	C9	O16	25.4°	179.7°
C10	C12	C14	H5	179.2°	179.8°
C10	C9	N8	O16	173.4°	180.0°
C10	C9	N8	C7	172.9°	180.0°
C9	C10	C12	H6	3.4°	0.1°
C10	C9	N8	H7	7.1°	0.0°
C9	N8	C7	H7	180.0°	180.0°
C9	N8	C7	C1	93.1°	180.0°
C9	N8	C7	H8	146.7°	59.9°
C9	N8	C7	H9	27.1°	60.0°
C7	N8	C9	O16	0.4°	0.0°
N8	C7	C1	H8	120.2°	120.0°
N8	C7	C1	H9	120.2°	120.0°
N8	C7	C1	C3	12.2°	90.0°
N8	C7	C1	C2	163.8°	89.7°
N8	C7	H8	H9	119.4°	120.0°
O16	C9	N8	H7	179.6°	180.0°
C7	C1	C3	F24	2.6°	0.1°
C7	C1	C3	C2	176.0°	179.7°
C7	C1	C3	C5	177.1°	180.0°
C7	C1	C2	F25	2.3°	0.0°
C7	C1	C2	C4	177.5°	180.0°
C1	C7	N8	H7	86.9°	0.0°
C1	C7	H8	H9	119.4°	120.0°
F24	C3	C1	C5	179.7°	180.0°
F24	C3	C1	C2	178.6°	179.7°
F24	C3	C5	C6	178.9°	180.0°
F24	C3	C5	H10	1.1°	0.0°
C3	C1	C2	F25	178.8°	179.7°
C3	C1	C2	C4	1.1°	0.3°
C1	C3	C5	C6	0.8°	0.0°
C3	C1	C7	H8	132.4°	30.1°
C3	C1	C7	H9	108.0°	150.0°
C1	C3	C5	H10	179.1°	180.0°
C2	C1	C3	C5	1.1°	0.3°
C1	C2	F25	C4	179.9°	180.0°
C1	C2	C4	C6	0.7°	0.0°
C2	C1	C7	H8	43.6°	150.3°
C2	C1	C7	H9	76.0°	30.3°
C1	C2	C4	H11	179.3°	180.0°
C3	C5	C6	H10	180.0°	180.0°
C3	C5	C6	C4	0.5°	0.3°
C3	C5	C6	I23	174.5°	180.0°
F25	C2	C4	C6	179.1°	180.0°
F25	C2	C4	H11	0.9°	0.0°
C2	C4	C6	C5	0.4°	0.3°
C2	C4	C6	H11	180.0°	180.0°
C2	C4	C6	I23	174.4°	180.0°
C5	C6	C4	I23	174.8°	179.7°
C5	C6	C4	H11	179.6°	179.8°
C4	C6	C5	H10	179.5°	179.7°
I23	C6	C5	H10	5.5°	0.0°
I23	C6	C4	H11	5.6°	0.0°
H5	C14	C12	H6	0.8°	0.1°
H7	N8	C7	H8	33.3°	120.0°
H7	N8	C7	H9	152.9°	120.0°

Release date:	2014-04-30
Definition date:	2013-07-17
Last modified:	2014-04-25
Release status:	REL
Processing site:	RCSB
Derived from:	4LBR