3WE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C23	sing	1.54Å	1.55Å
C13	N12	sing	1.47Å	1.45Å
C23	C10	sing	1.55Å	1.55Å
O21	C11	doub	1.22Å	1.22Å
N12	C11	sing	1.34Å	1.35Å
N12	C16	sing	1.47Å	1.45Å
C11	C8	sing	1.47Å	1.48Å
C10	C16	sing	1.53Å	1.54Å
N17	C16	sing	1.46Å	1.44Å
N17	C18	sing	1.37Å	1.33Å
C16	C20	sing	1.53Å	1.56Å
BR1	C7	sing	1.89Å	1.89Å
N22	C18	doub	1.30Å	1.34Å
C18	N19	sing	1.37Å	1.26Å
C8	C7	doub	1.37Å	1.35Å	Aromatic
C8	N14	sing	1.38Å	1.32Å	Aromatic
C7	C4	sing	1.42Å	1.50Å	Aromatic
C20	N14	sing	1.48Å	1.47Å
C20	N19	sing	1.48Å	1.45Å
N14	C5	sing	1.38Å	1.36Å	Aromatic
C4	C5	doub	1.41Å	1.39Å	Aromatic
C4	C3	sing	1.40Å	1.40Å	Aromatic
C5	C6	sing	1.39Å	1.40Å	Aromatic
C3	C2	doub	1.36Å	1.40Å	Aromatic
C6	C1	doub	1.38Å	1.40Å	Aromatic
C2	C1	sing	1.39Å	1.40Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C1	H3	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å
C20	H5	sing	1.09Å	1.10Å
N19	H6	sing	0.97Å	1.00Å
N22	H9	sing	0.97Å	1.00Å
N17	H12	sing	0.97Å	1.00Å
C10	H14	sing	1.09Å	1.10Å
C10	H15	sing	1.09Å	1.10Å
C23	H16	sing	1.09Å	1.10Å
C23	H17	sing	1.09Å	1.10Å
C13	H18	sing	1.09Å	1.10Å
C13	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C23	C13	N12	100.4°	107.1°
C13	C23	C10	105.0°	105.1°
C13	C23	H16	110.6°	110.3°
C13	C23	H17	110.6°	110.4°
C23	C13	H18	111.7°	109.9°
C23	C13	H19	111.7°	109.9°
C13	N12	C11	122.0°	134.7°
C13	N12	C16	117.2°	106.1°
N12	C13	H18	111.7°	109.9°
N12	C13	H19	111.7°	109.9°
C23	C10	C16	102.5°	102.6°
C23	C10	H14	111.2°	110.7°
C23	C10	H15	111.2°	111.0°
C10	C23	H16	110.6°	110.3°
C10	C23	H17	110.6°	110.3°
O21	C11	N12	121.3°	119.1°
O21	C11	C8	120.0°	119.1°
C11	N12	C16	120.7°	119.2°
N12	C11	C8	118.7°	121.8°
N12	C16	C10	98.9°	104.9°
N12	C16	N17	112.7°	109.6°
N12	C16	C20	118.0°	118.7°
C11	C8	C7	128.9°	129.7°
C11	C8	N14	122.0°	121.8°
C10	C16	N17	109.5°	108.0°
C10	C16	C20	118.4°	109.4°
C16	C10	H14	111.2°	110.8°
C16	C10	H15	111.2°	110.8°
C16	N17	C18	108.7°	108.5°
N17	C16	C20	99.7°	105.9°
C16	N17	H12	125.6°	125.7°
N17	C18	N22	120.9°	123.6°
N17	C18	N19	116.0°	112.7°
C18	N17	H12	125.6°	125.8°
C16	C20	N14	110.7°	116.2°
C16	C20	N19	103.0°	103.6°
C16	C20	H5	110.6°	110.9°
BR1	C7	C8	128.4°	126.0°
BR1	C7	C4	124.1°	126.0°
N22	C18	N19	123.2°	123.6°
C18	N22	H9	112.0°	120.0°
C18	N19	C20	106.9°	109.2°
C18	N19	H6	126.5°	125.5°
C7	C8	N14	109.1°	108.5°
C8	C7	C4	107.5°	107.9°
C8	N14	C20	123.4°	119.9°
C8	N14	C5	111.2°	109.2°
C7	C4	C5	102.7°	107.0°
C7	C4	C3	133.9°	133.4°
N14	C20	N19	108.2°	105.3°
C20	N14	C5	125.4°	130.9°
N14	C20	H5	111.9°	110.2°
N19	C20	H5	112.2°	110.3°
C20	N19	H6	126.6°	125.4°
N14	C5	C4	109.5°	107.3°
N14	C5	C6	130.6°	133.1°
C5	C4	C3	123.5°	119.6°
C4	C5	C6	119.8°	119.5°
C4	C3	C2	116.8°	119.9°
C4	C3	H1	121.6°	120.1°
C5	C6	C1	117.6°	119.8°
C5	C6	H2	121.2°	120.1°
C3	C2	C1	120.5°	120.6°
C2	C3	H1	121.6°	120.1°
C3	C2	H4	119.7°	119.7°
C6	C1	C2	121.7°	120.6°
C1	C6	H2	121.2°	120.1°
C6	C1	H3	119.2°	119.7°
C2	C1	H3	119.1°	119.7°
C1	C2	H4	119.7°	119.7°
H14	C10	H15	109.5°	110.7°
H16	C23	H17	109.5°	110.3°
H18	C13	H19	109.5°	110.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C23	C13	N12	H18	118.5°	119.4°
C23	C13	N12	H19	118.5°	119.4°
C13	C23	C10	H16	119.3°	118.9°
C13	C23	C10	H17	119.3°	119.0°
C23	C13	N12	C11	172.7°	155.0°
C23	C13	N12	C16	6.6°	24.0°
C13	C23	C10	C16	36.5°	20.6°
C13	C23	C10	H14	82.4°	138.8°
C13	C23	C10	H15	155.3°	97.8°
C13	C23	H16	H17	122.0°	122.2°
C23	C13	H18	H19	124.2°	121.2°
N12	C13	C23	C10	19.1°	1.3°
C13	N12	C11	O21	0.5°	15.1°
C13	N12	C11	C16	179.3°	178.9°
C13	N12	C11	C8	178.4°	164.8°
C13	N12	C16	C10	29.0°	37.7°
C13	N12	C16	N17	86.6°	78.1°
C13	N12	C16	C20	157.9°	160.2°
N12	C13	C23	H16	138.4°	120.2°
N12	C13	C23	H17	100.2°	117.7°
N12	C13	H18	H19	124.2°	121.2°
C23	C10	C16	N12	37.8°	35.6°
C23	C10	C16	H14	118.9°	118.2°
C23	C10	C16	H15	118.9°	118.5°
C23	C10	C16	N17	80.2°	81.2°
C23	C10	C16	C20	166.6°	164.0°
C23	C10	H14	H15	123.2°	123.5°
C10	C23	H16	H17	122.1°	122.1°
C10	C23	C13	H18	137.6°	118.0°
C10	C23	C13	H19	99.4°	120.6°
O21	C11	N12	C8	178.9°	180.0°
O21	C11	N12	C16	179.8°	166.0°
O21	C11	C8	C7	11.8°	3.3°
O21	C11	C8	N14	168.0°	177.5°
C11	N12	C16	C10	150.3°	141.5°
C11	N12	C16	N17	94.1°	102.7°
C11	N12	C16	C20	21.3°	19.0°
N12	C11	C8	C7	169.4°	176.7°
N12	C11	C8	N14	10.9°	2.6°
C11	N12	C13	H18	68.8°	85.7°
C11	N12	C13	H19	54.1°	35.6°
C16	N12	C11	C8	0.9°	14.0°
N12	C16	C10	N17	118.0°	116.8°
N12	C16	C10	C20	128.7°	128.4°
N12	C16	N17	C20	126.0°	129.1°
N12	C16	N17	C18	142.0°	132.4°
N12	C16	C20	N14	29.2°	12.5°
N12	C16	C20	N19	144.6°	127.5°
N12	C16	C20	H5	95.4°	114.2°
N12	C16	N17	H12	38.0°	47.6°
N12	C16	C10	H14	81.0°	153.9°
N12	C16	C10	H15	156.7°	82.9°
C16	N12	C13	H18	111.9°	95.3°
C16	N12	C13	H19	125.1°	143.4°
C11	C8	C7	BR1	0.4°	2.0°
C11	C8	C7	N14	179.8°	179.3°
C11	C8	C7	C4	179.7°	178.3°
C11	C8	N14	C20	0.1°	3.7°
C11	C8	N14	C5	179.6°	177.3°
C10	C16	N17	C20	124.9°	117.2°
C10	C16	N17	C18	109.0°	113.9°
C10	C16	C20	N14	148.4°	132.8°
C10	C16	C20	N19	96.2°	112.3°
C10	C16	C20	H5	23.8°	6.0°
C10	C16	N17	H12	71.0°	66.1°
C16	C10	H14	H15	123.2°	123.3°
C16	C10	C23	H16	155.8°	98.3°
C16	C10	C23	H17	82.8°	139.6°
C16	N17	C18	H12	180.0°	180.0°
C16	N17	C18	N22	176.7°	178.8°
C16	N17	C18	N19	2.8°	1.3°
N17	C16	C20	N14	93.1°	111.0°
N17	C16	C20	N19	22.3°	3.9°
N17	C16	C20	H5	142.3°	122.2°
N17	C16	C10	H14	160.9°	37.1°
N17	C16	C10	H15	38.7°	160.3°
C18	N17	C16	C20	15.9°	3.3°
N17	C18	N22	N19	179.5°	179.9°
N17	C18	N19	C20	13.3°	1.4°
N17	C18	N19	H6	166.7°	178.5°
N17	C18	N22	H9	179.4°	180.0°
C16	C20	N19	C18	22.2°	3.3°
C16	C20	N14	C8	18.9°	1.6°
C16	C20	N14	N19	112.1°	113.9°
C16	C20	N14	H5	123.8°	127.1°
C16	C20	N19	H5	118.9°	118.7°
C16	C20	N14	C5	161.4°	177.2°
C16	C20	N19	H6	157.8°	176.7°
C20	C16	N17	H12	164.1°	176.7°
C20	C16	C10	H14	47.7°	77.8°
C20	C16	C10	H15	74.6°	45.5°
BR1	C7	C8	C4	179.9°	179.7°
BR1	C7	C8	N14	179.8°	178.7°
BR1	C7	C4	C5	180.0°	179.9°
BR1	C7	C4	C3	0.1°	0.1°
N22	C18	N19	C20	167.2°	178.5°
N22	C18	N19	H6	12.8°	1.5°
N22	C18	N17	H12	3.3°	1.3°
C18	N19	C20	N14	95.0°	119.2°
C18	N19	C20	H6	180.0°	179.9°
C18	N19	C20	H5	141.1°	122.0°
N19	C18	N22	H9	0.0°	0.1°
N19	C18	N17	H12	177.2°	178.7°
C7	C8	N14	C20	179.9°	176.9°
C7	C8	N14	C5	0.2°	2.1°
C8	C7	C4	C5	0.1°	0.5°
C8	C7	C4	C3	180.0°	179.8°
N14	C8	C7	C4	0.1°	0.9°
C8	N14	C20	C5	179.7°	178.7°
C8	N14	C20	N19	131.0°	115.5°
C8	N14	C5	C4	0.2°	2.4°
C8	N14	C5	C6	179.9°	178.1°
C8	N14	C20	H5	104.9°	125.6°
C7	C4	C5	N14	0.2°	1.7°
C7	C4	C5	C3	179.9°	179.8°
C7	C4	C5	C6	180.0°	178.6°
C7	C4	C3	C2	180.0°	178.9°
C7	C4	C3	H1	0.0°	1.1°
N14	C20	N19	H5	123.9°	118.9°
C20	N14	C5	C4	180.0°	176.5°
C20	N14	C5	C6	0.2°	3.1°
N14	C20	N19	H6	85.0°	60.9°
N19	C20	N14	C5	49.3°	63.2°
N14	C5	C4	C6	179.8°	179.7°
N14	C5	C4	C3	179.9°	178.5°
N14	C5	C6	C1	179.8°	179.2°
N14	C5	C6	H2	0.2°	0.9°
C5	N14	C20	H5	74.8°	55.7°
C5	C4	C3	C2	0.1°	0.8°
C4	C5	C6	C1	0.0°	0.3°
C5	C4	C3	H1	179.9°	179.1°
C4	C5	C6	H2	180.0°	179.6°
C3	C4	C5	C6	0.0°	1.2°
C4	C3	C2	H1	180.0°	179.9°
C4	C3	C2	C1	0.1°	0.4°
C4	C3	C2	H4	179.9°	179.8°
C5	C6	C1	H2	180.0°	179.9°
C5	C6	C1	C2	0.0°	0.9°
C5	C6	C1	H3	180.0°	179.9°
C3	C2	C1	C6	0.0°	1.3°
C3	C2	C1	H4	180.0°	179.4°
C3	C2	C1	H3	180.0°	179.5°
C6	C1	C2	H3	180.0°	179.2°
C6	C1	C2	H4	180.0°	179.3°
C1	C2	C3	H1	179.9°	179.6°
C2	C1	C6	H2	180.0°	179.2°
H1	C3	C2	H4	0.1°	0.3°
H2	C6	C1	H3	0.0°	0.1°
H3	C1	C2	H4	0.0°	0.1°
H5	C20	N19	H6	38.9°	58.0°
H14	C10	C23	H16	36.9°	19.9°
H14	C10	C23	H17	158.3°	102.1°
H15	C10	C23	H16	85.4°	143.3°
H15	C10	C23	H17	36.1°	21.2°
H16	C23	C13	H18	103.1°	0.9°
H16	C23	C13	H19	19.9°	120.5°
H17	C23	C13	H18	18.3°	123.0°
H17	C23	C13	H19	141.3°	1.7°

Release date:	2014-12-10
Definition date:	2014-11-25
Last modified:	2014-12-05
Release status:	REL
Processing site:	RCSB
Derived from:	4RUR