1JE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	C21	sing	1.53Å	1.52Å
C21	C20	sing	1.53Å	1.54Å
C20	C10	sing	1.53Å	1.58Å
CL1	C2	sing	1.74Å	1.71Å
C2	C3	doub	1.38Å	1.42Å	Aromatic
C2	C1	sing	1.39Å	1.41Å	Aromatic
N7	C1	sing	1.38Å	1.40Å	Aromatic
N7	C8	sing	1.36Å	1.37Å	Aromatic
C3	C4	sing	1.39Å	1.42Å	Aromatic
C1	C6	doub	1.41Å	1.43Å	Aromatic
O18	C17	doub	1.21Å	1.23Å
C10	C8	sing	1.51Å	1.55Å
C10	O11	sing	1.43Å	1.50Å
C10	C16	sing	1.53Å	1.57Å
C8	C9	doub	1.35Å	1.37Å	Aromatic
C4	C5	doub	1.37Å	1.42Å	Aromatic
C6	C9	sing	1.46Å	1.49Å	Aromatic
C6	C5	sing	1.40Å	1.42Å	Aromatic
O11	C12	sing	1.43Å	1.47Å
C9	C13	sing	1.51Å	1.49Å
C5	CL2	sing	1.74Å	1.71Å
C17	C16	sing	1.51Å	1.53Å
C17	O19	sing	1.34Å	1.35Å
C13	C12	sing	1.54Å	1.55Å
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
N7	H3	sing	0.97Å	1.00Å
C12	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C16	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
O19	H10	sing	0.97Å	0.95Å
C20	H11	sing	1.09Å	1.10Å
C20	H12	sing	1.09Å	1.10Å
C21	H13	sing	1.09Å	1.10Å
C21	H14	sing	1.09Å	1.10Å
C22	H15	sing	1.09Å	1.10Å
C22	H16	sing	1.09Å	1.10Å
C22	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C22	C21	C20	111.4°	109.5°
C22	C21	H13	109.0°	109.5°
C22	C21	H14	109.0°	109.5°
C21	C22	H15	109.5°	109.5°
C21	C22	H16	109.5°	109.5°
C21	C22	H17	109.5°	109.5°
C21	C20	C10	116.2°	109.5°
C21	C20	H11	107.7°	109.5°
C21	C20	H12	107.8°	109.5°
C20	C21	H13	109.0°	109.5°
C20	C21	H14	109.0°	109.4°
C20	C10	C8	112.2°	109.7°
C20	C10	O11	103.8°	109.7°
C20	C10	C16	110.9°	109.7°
C10	C20	H11	107.8°	109.5°
C10	C20	H12	107.8°	109.5°
CL1	C2	C3	119.7°	120.1°
CL1	C2	C1	121.4°	120.0°
C3	C2	C1	118.9°	119.9°
C2	C3	C4	120.3°	120.6°
C2	C3	H1	119.9°	119.6°
C2	C1	N7	129.4°	133.3°
C2	C1	C6	121.5°	119.3°
C1	N7	C8	107.7°	109.9°
N7	C1	C6	109.1°	107.4°
C1	N7	H3	126.1°	125.1°
N7	C8	C10	124.5°	127.9°
N7	C8	C9	112.1°	109.5°
C8	N7	H3	126.2°	125.0°
C3	C4	C5	120.8°	120.5°
C4	C3	H1	119.9°	119.8°
C3	C4	H2	119.6°	119.7°
C1	C6	C9	104.8°	105.7°
C1	C6	C5	119.5°	119.8°
O18	C17	C16	126.4°	120.0°
O18	C17	O19	121.5°	120.0°
C8	C10	O11	110.7°	108.2°
C8	C10	C16	111.8°	109.7°
C10	C8	C9	123.4°	122.6°
O11	C10	C16	107.0°	109.7°
C10	O11	C12	117.6°	114.4°
C10	C16	C17	117.8°	109.5°
C10	C16	H8	107.4°	109.5°
C10	C16	H9	107.4°	109.5°
C8	C9	C6	106.3°	107.5°
C8	C9	C13	123.4°	123.5°
C4	C5	C6	119.1°	119.9°
C4	C5	CL2	117.1°	120.0°
C5	C4	H2	119.6°	119.8°
C9	C6	C5	135.7°	134.5°
C6	C9	C13	130.3°	129.0°
C6	C5	CL2	123.8°	120.1°
O11	C12	C13	112.3°	109.2°
O11	C12	H4	108.7°	109.5°
O11	C12	H5	108.8°	109.5°
C9	C13	C12	110.1°	107.7°
C9	C13	H6	109.3°	109.8°
C9	C13	H7	109.3°	109.8°
C16	C17	O19	112.2°	120.0°
C17	C16	H8	107.4°	109.5°
C17	C16	H9	107.3°	109.5°
C17	O19	H10	109.5°	117.0°
C13	C12	H4	108.8°	109.7°
C13	C12	H5	108.8°	109.4°
C12	C13	H6	109.3°	110.2°
C12	C13	H7	109.3°	109.4°
H4	C12	H5	109.5°	109.5°
H6	C13	H7	109.5°	109.8°
H8	C16	H9	109.5°	109.4°
H11	C20	H12	109.5°	109.5°
H13	C21	H14	109.5°	109.5°
H15	C22	H16	109.5°	109.5°
H15	C22	H17	109.5°	109.5°
H16	C22	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C22	C21	C20	H13	120.3°	120.0°
C22	C21	C20	H14	120.3°	120.0°
C22	C21	C20	C10	172.9°	174.8°
C22	C21	C20	H11	51.9°	54.8°
C22	C21	C20	H12	66.1°	65.2°
C22	C21	H13	H14	119.1°	120.1°
C21	C22	H15	H16	120.0°	120.1°
C21	C22	H15	H17	120.0°	120.0°
C21	C22	H16	H17	120.0°	120.0°
C21	C20	C10	H11	121.0°	120.0°
C21	C20	C10	H12	121.0°	120.0°
C21	C20	C10	C8	60.4°	179.6°
C21	C20	C10	O11	59.2°	60.9°
C21	C20	C10	C16	173.7°	59.7°
C21	C20	H11	H12	116.9°	120.0°
C20	C21	H13	H14	119.1°	119.9°
C20	C21	C22	H15	180.0°	60.0°
C20	C21	C22	H16	60.0°	60.1°
C20	C21	C22	H17	60.0°	180.0°
C20	C10	C8	N7	60.9°	75.8°
C20	C10	C8	O11	115.5°	119.6°
C20	C10	C8	C16	125.3°	120.7°
C20	C10	O11	C16	117.3°	120.6°
C20	C10	C8	C9	119.4°	104.5°
C20	C10	O11	C12	152.9°	68.7°
C20	C10	C16	C17	66.0°	179.1°
C20	C10	C16	H8	172.8°	59.1°
C20	C10	C16	H9	55.2°	60.8°
C10	C20	H11	H12	117.0°	120.0°
C10	C20	C21	H13	66.8°	65.2°
C10	C20	C21	H14	52.6°	54.8°
CL1	C2	C3	C1	179.9°	180.0°
CL1	C2	C1	N7	0.1°	0.3°
CL1	C2	C3	C4	179.9°	179.9°
CL1	C2	C1	C6	179.8°	179.9°
CL1	C2	C3	H1	0.1°	0.1°
C3	C2	C1	N7	179.8°	179.8°
C2	C3	C4	H1	180.0°	180.0°
C3	C2	C1	C6	0.1°	0.0°
C2	C3	C4	C5	0.1°	0.0°
C2	C3	C4	H2	179.9°	179.9°
C2	C1	N7	C6	179.8°	179.8°
C2	C1	N7	C8	179.8°	179.7°
C1	C2	C3	C4	0.0°	0.0°
C2	C1	C6	C9	179.8°	179.9°
C2	C1	C6	C5	0.1°	0.0°
C1	C2	C3	H1	180.0°	179.9°
C2	C1	N7	H3	0.2°	0.2°
C1	N7	C8	H3	180.0°	179.9°
C1	N7	C8	C10	179.7°	180.0°
C1	N7	C8	C9	0.0°	0.3°
N7	C1	C6	C9	0.0°	0.0°
N7	C1	C6	C5	179.9°	179.8°
C8	N7	C1	C6	0.0°	0.1°
N7	C8	C10	C9	179.7°	179.7°
N7	C8	C10	O11	176.3°	164.6°
N7	C8	C10	C16	64.4°	44.9°
N7	C8	C9	C6	0.0°	0.3°
N7	C8	C9	C13	180.0°	179.9°
C3	C4	C5	H2	180.0°	179.9°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	CL2	179.8°	180.0°
C1	C6	C9	C8	0.1°	0.2°
C1	C6	C5	C4	0.0°	0.0°
C1	C6	C9	C5	179.9°	179.9°
C1	C6	C9	C13	180.0°	179.8°
C1	C6	C5	CL2	179.9°	180.0°
C6	C1	N7	H3	180.0°	180.0°
O18	C17	C16	C10	14.8°	6.0°
O18	C17	C16	O19	179.9°	180.0°
O18	C17	C16	H8	136.0°	114.0°
O18	C17	C16	H9	106.4°	126.1°
O18	C17	O19	H10	0.0°	0.0°
C8	C10	O11	C16	122.1°	119.7°
C10	C8	C9	C6	179.7°	180.0°
C8	C10	O11	C12	32.3°	51.0°
C10	C8	C9	C13	0.2°	0.3°
C8	C10	C16	C17	60.1°	60.2°
C10	C8	N7	H3	0.3°	0.1°
C8	C10	C16	H8	61.1°	179.8°
C8	C10	C16	H9	178.7°	59.8°
C8	C10	C20	H11	178.6°	59.6°
C8	C10	C20	H12	60.5°	60.4°
O11	C10	C8	C9	3.9°	15.1°
O11	C10	C16	C17	178.5°	58.5°
C10	O11	C12	C13	55.9°	70.7°
C10	O11	C12	H4	176.3°	49.4°
C10	O11	C12	H5	64.6°	169.4°
O11	C10	C16	H8	60.3°	61.5°
O11	C10	C16	H9	57.3°	178.6°
O11	C10	C20	H11	61.8°	59.1°
O11	C10	C20	H12	179.9°	179.1°
C16	C10	C8	C9	115.3°	134.8°
C16	C10	O11	C12	89.8°	170.7°
C10	C16	C17	H8	121.2°	120.0°
C10	C16	C17	H9	121.2°	120.0°
C10	C16	C17	O19	165.1°	174.0°
C10	C16	H8	H9	116.2°	120.0°
C16	C10	C20	H11	52.8°	179.8°
C16	C10	C20	H12	65.3°	60.3°
C8	C9	C6	C13	179.9°	179.6°
C8	C9	C6	C5	179.8°	179.7°
C8	C9	C13	C12	21.6°	15.7°
C9	C8	N7	H3	180.0°	179.8°
C8	C9	C13	H6	141.7°	104.4°
C8	C9	C13	H7	98.5°	134.7°
C4	C5	C6	C9	179.9°	179.8°
C4	C5	C6	CL2	179.9°	180.0°
C5	C4	C3	H1	179.9°	180.0°
C9	C6	C5	CL2	0.0°	0.2°
C6	C9	C13	C12	158.3°	163.9°
C6	C9	C13	H6	38.2°	76.1°
C6	C9	C13	H7	81.6°	44.8°
C5	C6	C9	C13	0.1°	0.0°
C6	C5	C4	H2	179.9°	180.0°
O11	C12	C13	C9	47.5°	47.6°
O11	C12	C13	H4	120.4°	120.0°
O11	C12	C13	H5	120.5°	119.8°
O11	C12	H4	H5	118.7°	120.0°
O11	C12	C13	H6	167.6°	72.2°
O11	C12	C13	H7	72.6°	166.9°
C9	C13	C12	H6	120.1°	119.8°
C9	C13	C12	H7	120.1°	119.3°
C9	C13	C12	H4	167.9°	72.4°
C9	C13	C12	H5	72.9°	167.4°
C9	C13	H6	H7	119.7°	120.9°
CL2	C5	C4	H2	0.2°	0.0°
C17	C16	H8	H9	116.2°	120.0°
C16	C17	O19	H10	179.9°	180.0°
O19	C17	C16	H8	43.9°	66.0°
O19	C17	C16	H9	73.7°	54.0°
C13	C12	H4	H5	118.7°	120.1°
C12	C13	H6	H7	119.7°	120.6°
H1	C3	C4	H2	0.1°	0.1°
H4	C12	C13	H6	72.0°	167.8°
H4	C12	C13	H7	47.8°	46.9°
H5	C12	C13	H6	47.2°	47.6°
H5	C12	C13	H7	167.0°	73.2°
H11	C20	C21	H13	172.2°	174.8°
H11	C20	C21	H14	68.4°	65.2°
H12	C20	C21	H13	54.1°	54.8°
H12	C20	C21	H14	173.6°	174.8°
H13	C21	C22	H15	59.7°	180.0°
H13	C21	C22	H16	60.3°	60.0°
H13	C21	C22	H17	179.7°	60.0°
H14	C21	C22	H15	59.7°	60.0°
H14	C21	C22	H16	179.7°	180.0°
H14	C21	C22	H17	60.3°	60.1°
H15	C22	H16	H17	120.0°	120.0°

Release date:	2013-04-17
Definition date:	2013-02-15
Last modified:	2013-04-12
Release status:	REL
Processing site:	RCSB
Derived from:	4J02