0TO

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C20	sing	1.74Å	1.73Å
C20	C18	doub	1.38Å	1.39Å	Aromatic
C20	C21	sing	1.39Å	1.39Å	Aromatic
C8	N5	doub	1.32Å	1.33Å	Aromatic
C8	N9	sing	1.31Å	1.33Å	Aromatic
C18	C7	sing	1.39Å	1.39Å	Aromatic
C21	C19	doub	1.38Å	1.39Å	Aromatic
N5	C4	sing	1.33Å	1.35Å	Aromatic
N9	C1	doub	1.34Å	1.33Å	Aromatic
C7	N6	sing	1.40Å	1.34Å
C7	C17	doub	1.39Å	1.39Å	Aromatic
C19	C17	sing	1.38Å	1.40Å	Aromatic
C4	N6	sing	1.38Å	1.35Å
C4	C2	doub	1.41Å	1.39Å	Aromatic
C1	C2	sing	1.42Å	1.39Å	Aromatic
C1	C15	sing	1.40Å	1.38Å	Aromatic
C2	C3	sing	1.40Å	1.38Å	Aromatic
C15	C12	doub	1.38Å	1.40Å	Aromatic
C3	C10	doub	1.37Å	1.39Å	Aromatic
C12	C10	sing	1.40Å	1.40Å	Aromatic
C12	O13	sing	1.36Å	1.37Å
C10	O11	sing	1.36Å	1.36Å
C16	O13	sing	1.43Å	1.44Å
C14	O11	sing	1.43Å	1.45Å
C21	H1	sing	1.08Å	1.08Å
C18	H2	sing	1.08Å	1.08Å
C19	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
N6	H5	sing	0.97Å	1.00Å
C8	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.09Å	1.10Å
C16	H13	sing	1.09Å	1.10Å
C16	H14	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C20	C18	118.7°	120.0°
CL	C20	C21	120.7°	120.0°
C18	C20	C21	120.6°	120.0°
C20	C18	C7	122.5°	120.0°
C20	C18	H2	118.8°	120.0°
C20	C21	C19	117.5°	120.2°
C20	C21	H1	121.3°	119.9°
N5	C8	N9	122.3°	122.9°
C8	N5	C4	122.0°	121.5°
N5	C8	H6	118.8°	118.5°
C8	N9	C1	119.1°	120.5°
N9	C8	H6	118.8°	118.6°
C18	C7	N6	121.8°	120.1°
C18	C7	C17	116.2°	119.8°
C7	C18	H2	118.7°	120.0°
C21	C19	C17	121.4°	120.1°
C19	C21	H1	121.2°	119.9°
C21	C19	H3	119.3°	120.0°
N5	C4	N6	124.6°	120.9°
N5	C4	C2	115.6°	118.2°
N9	C1	C2	119.6°	118.7°
N9	C1	C15	120.0°	121.9°
N6	C7	C17	120.4°	120.1°
C7	N6	C4	127.5°	120.0°
C7	N6	H5	116.2°	120.0°
C7	C17	C19	121.2°	120.0°
C7	C17	H4	119.4°	120.0°
C17	C19	H3	119.3°	120.0°
C19	C17	H4	119.4°	120.0°
N6	C4	C2	118.6°	120.9°
C4	N6	H5	116.3°	120.0°
C4	C2	C1	120.6°	118.1°
C4	C2	C3	118.6°	122.0°
C2	C1	C15	120.4°	119.4°
C1	C2	C3	120.3°	119.9°
C1	C15	C12	119.5°	119.5°
C1	C15	H11	120.3°	120.3°
C2	C3	C10	119.8°	119.7°
C2	C3	H7	120.1°	120.2°
C15	C12	C10	119.8°	120.7°
C15	C12	O13	120.8°	119.7°
C12	C15	H11	120.2°	120.2°
C3	C10	C12	120.2°	120.7°
C3	C10	O11	118.9°	119.7°
C10	C3	H7	120.1°	120.1°
C10	C12	O13	119.5°	119.6°
C12	C10	O11	120.9°	119.6°
C12	O13	C16	109.4°	117.0°
C10	O11	C14	109.2°	117.0°
O13	C16	H12	109.5°	109.5°
O13	C16	H13	109.5°	109.4°
O13	C16	H14	109.5°	109.5°
O11	C14	H8	109.5°	109.5°
O11	C14	H9	109.4°	109.5°
O11	C14	H10	109.5°	109.5°
H8	C14	H9	109.5°	109.5°
H8	C14	H10	109.5°	109.5°
H9	C14	H10	109.5°	109.4°
H12	C16	H13	109.5°	109.5°
H12	C16	H14	109.5°	109.5°
H13	C16	H14	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C20	C18	C21	179.7°	179.9°
CL	C20	C18	C7	176.4°	180.0°
CL	C20	C21	C19	179.8°	180.0°
CL	C20	C21	H1	0.2°	0.2°
CL	C20	C18	H2	3.5°	0.0°
C20	C18	C7	H2	180.0°	180.0°
C18	C20	C21	C19	0.1°	0.0°
C20	C18	C7	N6	174.3°	180.0°
C20	C18	C7	C17	8.5°	0.3°
C18	C20	C21	H1	179.9°	179.7°
C21	C20	C18	C7	3.8°	0.0°
C20	C21	C19	H1	180.0°	179.8°
C20	C21	C19	C17	1.4°	0.3°
C21	C20	C18	H2	176.2°	180.0°
C20	C21	C19	H3	178.5°	179.7°
N5	C8	N9	H6	180.0°	179.9°
N5	C8	N9	C1	0.2°	0.1°
C8	N5	C4	N6	175.4°	179.9°
C8	N5	C4	C2	8.2°	0.3°
N9	C8	N5	C4	3.6°	0.0°
C8	N9	C1	C2	1.8°	0.3°
C8	N9	C1	C15	179.7°	180.0°
C18	C7	N6	C17	165.2°	179.6°
C18	C7	C17	C19	9.8°	0.7°
C18	C7	N6	C4	15.1°	32.8°
C18	C7	C17	H4	170.2°	180.0°
C18	C7	N6	H5	164.9°	147.2°
C21	C19	C17	C7	6.6°	0.6°
C21	C19	C17	H3	180.0°	180.0°
C21	C19	C17	H4	173.4°	180.0°
N5	C4	N6	C7	13.5°	5.9°
N5	C4	N6	C2	166.9°	179.7°
N5	C4	C2	C1	9.7°	0.6°
N5	C4	C2	C3	179.0°	179.7°
N5	C4	N6	H5	166.4°	174.2°
C4	N5	C8	H6	176.4°	180.0°
N9	C1	C2	C4	6.8°	0.5°
N9	C1	C2	C15	177.9°	179.7°
N9	C1	C2	C3	178.0°	179.7°
N9	C1	C15	C12	179.9°	179.2°
C1	N9	C8	H6	179.8°	180.0°
N9	C1	C15	H11	0.1°	0.1°
N6	C7	C17	C19	175.8°	179.7°
C7	N6	C4	H5	180.0°	180.0°
C7	N6	C4	C2	179.5°	174.5°
N6	C7	C18	H2	5.7°	0.0°
N6	C7	C17	H4	4.2°	0.3°
C7	C17	C19	H4	180.0°	179.4°
C17	C7	N6	C4	179.7°	147.6°
C17	C7	C18	H2	171.5°	179.7°
C7	C17	C19	H3	173.4°	179.4°
C17	C7	N6	H5	0.3°	32.4°
C17	C19	C21	H1	178.5°	179.9°
N6	C4	C2	C1	177.8°	179.8°
N6	C4	C2	C3	10.9°	0.0°
C4	C2	C1	C3	171.2°	179.7°
C4	C2	C1	C15	175.3°	179.7°
C4	C2	C3	C10	175.2°	180.0°
C2	C4	N6	H5	0.5°	5.5°
C4	C2	C3	H7	4.8°	0.0°
C2	C1	C15	C12	2.3°	0.6°
C1	C2	C3	C10	3.8°	0.3°
C1	C2	C3	H7	176.1°	179.7°
C2	C1	C15	H11	177.7°	179.8°
C15	C1	C2	C3	4.1°	0.0°
C1	C15	C12	H11	180.0°	179.2°
C1	C15	C12	C10	0.2°	0.8°
C1	C15	C12	O13	179.9°	179.7°
C2	C3	C10	H7	180.0°	180.0°
C2	C3	C10	C12	1.7°	0.0°
C2	C3	C10	O11	178.6°	180.0°
C15	C12	C10	C3	0.1°	0.6°
C15	C12	C10	O13	180.0°	179.5°
C15	C12	C10	O11	179.6°	179.5°
C15	C12	O13	C16	33.9°	0.5°
C3	C10	C12	O11	179.7°	180.0°
C3	C10	C12	O13	179.8°	180.0°
C3	C10	O11	C14	86.5°	0.0°
C10	C12	O13	C16	146.1°	180.0°
C12	C10	O11	C14	93.2°	180.0°
C12	C10	C3	H7	178.2°	180.0°
C10	C12	C15	H11	179.8°	179.9°
O13	C12	C10	O11	0.5°	0.0°
O13	C12	C15	H11	0.1°	0.5°
C12	O13	C16	H12	180.0°	180.0°
C12	O13	C16	H13	60.0°	60.0°
C12	O13	C16	H14	60.0°	60.0°
O11	C10	C3	H7	1.4°	0.0°
C10	O11	C14	H8	180.0°	180.0°
C10	O11	C14	H9	60.0°	60.0°
C10	O11	C14	H10	60.0°	60.0°
O13	C16	H12	H13	120.0°	120.0°
O13	C16	H12	H14	120.0°	120.0°
O13	C16	H13	H14	120.0°	120.0°
O11	C14	H8	H9	120.0°	120.0°
O11	C14	H8	H10	120.0°	120.0°
O11	C14	H9	H10	120.0°	120.0°
H1	C21	C19	H3	1.5°	0.0°
H3	C19	C17	H4	6.6°	0.0°
H8	C14	H9	H10	120.0°	120.0°
H12	C16	H13	H14	120.0°	120.0°

Definition date:	2012-06-08
Last modified:	2012-06-15
Release status:	REL
Processing site:	RCSB
Derived from:	4FEX