Summary Geometry PCM/PTM Related PDB entries

ELJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.39Å	Aromatic
C1	N1	sing	1.34Å	1.35Å	Aromatic
C1	H1	sing	0.94Å	1.08Å
C2	C3	sing	1.37Å	1.38Å	Aromatic
C2	H2	sing	0.94Å	1.08Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	H3	sing	0.94Å	1.08Å
C4	C5	sing	1.39Å	1.39Å	Aromatic
C4	H4	sing	0.93Å	1.08Å
C5	C6	sing	1.50Å	1.50Å
C5	N1	doub	1.33Å	1.37Å	Aromatic
C6	S1	doub	1.66Å	1.69Å
C6	N2	sing	1.36Å	1.33Å
N1	OS1	sing	2.18Å	2.11Å
C7	C8	doub	1.39Å	1.39Å	Aromatic
C7	C12	sing	1.39Å	1.39Å	Aromatic
C7	N2	sing	1.43Å	1.45Å
S1	OS1	sing	2.38Å	2.33Å
C8	C9	sing	1.39Å	1.39Å	Aromatic
C8	H5	sing	0.94Å	1.08Å
C9	C10	doub	1.37Å	1.40Å	Aromatic
C9	H6	sing	0.94Å	1.08Å
C10	C11	sing	1.37Å	1.39Å	Aromatic
C10	H7	sing	0.94Å	1.08Å
C11	C12	doub	1.39Å	1.40Å	Aromatic
C11	H8	sing	0.94Å	1.08Å
C12	H9	sing	0.94Å	1.08Å
C13	C14	sing	1.41Å	1.43Å	Aromatic
C13	C18	doub	1.40Å	1.42Å	Aromatic
C13	C19	sing	1.52Å	1.50Å
C14	C15	doub	1.42Å	1.40Å	Aromatic
C15	C16	sing	1.42Å	1.44Å	Aromatic
C16	C17	doub	1.40Å	1.40Å	Aromatic
C16	C20	sing	1.55Å	1.52Å
C17	C18	sing	1.39Å	1.42Å	Aromatic
N2	H10	sing	0.88Å	1.00Å
C19	H14	sing	0.97Å	1.10Å
C19	H15	sing	0.97Å	1.10Å
C19	H16	sing	0.97Å	1.10Å
C20	C21	sing	1.55Å	1.56Å
C20	C22	sing	1.55Å	1.51Å
C20	H17	sing	0.99Å	1.10Å
C21	H18	sing	0.97Å	1.10Å
C21	H19	sing	0.97Å	1.10Å
C21	H20	sing	0.97Å	1.10Å
C22	H21	sing	0.97Å	1.10Å
C22	H22	sing	0.97Å	1.10Å
C22	H23	sing	0.97Å	1.10Å
OS1	CL1	sing	2.42Å	2.26Å
H211	C15	sing	0.95Å	1.08Å
C17	H221	sing	0.94Å	1.08Å
C14	H231	sing	0.95Å	1.08Å
C18	H24	sing	0.94Å	1.08Å
OS1	C13	sing	1.88Å	2.20Å
OS1	C14	sing	1.73Å	2.19Å
OS1	C15	sing	1.85Å	2.19Å
OS1	C16	sing	2.05Å	2.24Å
OS1	C17	sing	2.07Å	2.21Å
OS1	C18	sing	2.00Å	2.19Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	123.3°	123.5°
C2	C1	H1	118.3°	118.3°
C1	C2	C3	118.6°	118.4°
C1	C2	H2	120.7°	120.7°
N1	C1	H1	118.4°	118.1°
C1	N1	C5	118.5°	116.6°
C1	N1	OS1	120.0°	135.6°
C3	C2	H2	120.7°	120.9°
C2	C3	C4	119.0°	118.9°
C2	C3	H3	120.5°	120.5°
C4	C3	H3	120.5°	120.6°
C3	C4	C5	120.1°	118.2°
C3	C4	H4	119.9°	120.4°
C5	C4	H4	119.9°	120.4°
C4	C5	C6	124.1°	122.2°
C4	C5	N1	120.5°	122.1°
C6	C5	N1	115.4°	112.7°
C5	C6	S1	118.5°	112.1°
C5	C6	N2	120.9°	114.8°
C5	N1	OS1	121.5°	87.7°
S1	C6	N2	120.7°	133.0°
C6	S1	OS1	101.6°	66.0°
C6	N2	C7	126.7°	136.1°
C6	N2	H10	116.6°	111.9°
N1	OS1	S1	81.9°	96.6°
N1	OS1	CL1	94.9°	133.3°
N1	OS1	C13	102.5°	156.0°
N1	OS1	C14	136.7°	114.6°
N1	OS1	C15	168.4°	92.0°
N1	OS1	C16	137.0°	96.8°
N1	OS1	C17	104.3°	124.4°
N1	OS1	C18	89.1°	161.6°
C8	C7	C12	119.5°	118.7°
C8	C7	N2	120.9°	123.2°
C7	C8	C9	120.4°	120.3°
C7	C8	H5	119.8°	120.0°
C12	C7	N2	119.6°	118.1°
C7	C12	C11	120.9°	120.3°
C7	C12	H9	119.6°	120.0°
C7	N2	H10	116.7°	111.9°
S1	OS1	CL1	107.6°	130.1°
S1	OS1	C13	88.8°	88.0°
S1	OS1	C14	80.7°	122.5°
S1	OS1	C15	103.7°	168.8°
S1	OS1	C16	141.1°	142.6°
S1	OS1	C17	156.9°	105.4°
S1	OS1	C18	122.0°	82.6°
C9	C8	H5	119.8°	119.7°
C8	C9	C10	119.8°	120.6°
C8	C9	H6	120.1°	119.6°
C10	C9	H6	120.1°	119.9°
C9	C10	C11	120.3°	119.6°
C9	C10	H7	119.8°	120.2°
C11	C10	H7	119.9°	120.2°
C10	C11	C12	119.2°	120.5°
C10	C11	H8	120.4°	119.9°
C12	C11	H8	120.4°	119.6°
C11	C12	H9	119.5°	119.7°
C14	C13	C18	117.8°	118.4°
C14	C13	C19	120.7°	120.3°
C13	C14	C15	120.1°	118.4°
C13	C14	H231	120.0°	120.2°
C14	C13	OS1	70.5°	61.3°
C13	C14	OS1	71.4°	73.0°
C18	C13	C19	121.6°	121.0°
C13	C18	C17	121.2°	122.2°
C13	C18	H24	119.4°	118.8°
C18	C13	OS1	70.5°	73.2°
C13	C18	OS1	71.7°	64.5°
C13	C19	H14	109.5°	110.0°
C13	C19	H15	109.5°	109.7°
C13	C19	H16	109.5°	109.5°
C19	C13	OS1	129.7°	133.2°
C14	C15	C16	122.4°	122.9°
C14	C15	H211	118.8°	117.6°
C15	C14	H231	120.0°	120.5°
C15	C14	OS1	71.5°	71.1°
C14	C15	OS1	71.3°	62.2°
C15	C16	C17	117.1°	116.2°
C15	C16	C20	119.5°	123.2°
C16	C15	H211	118.8°	119.1°
C16	C15	OS1	73.0°	76.4°
C15	C16	OS1	69.2°	61.2°
C17	C16	C20	123.4°	120.6°
C16	C17	C18	121.5°	121.3°
C16	C17	H221	119.2°	119.9°
C17	C16	OS1	70.4°	70.9°
C16	C17	OS1	72.9°	69.3°
C16	C20	C21	110.6°	114.4°
C16	C20	C22	115.3°	118.0°
C16	C20	H17	106.5°	102.8°
C20	C16	OS1	131.4°	140.4°
C18	C17	H221	119.3°	118.7°
C17	C18	H24	119.4°	119.0°
C18	C17	OS1	70.3°	67.2°
C17	C18	OS1	72.1°	72.8°
H14	C19	H15	109.5°	109.2°
H14	C19	H16	109.4°	109.3°
H15	C19	H16	109.4°	109.2°
C21	C20	C22	111.2°	107.4°
C21	C20	H17	106.0°	106.7°
C20	C21	H18	109.5°	109.7°
C20	C21	H19	109.4°	110.0°
C20	C21	H20	109.4°	110.1°
C22	C20	H17	106.6°	106.7°
C20	C22	H21	109.5°	109.8°
C20	C22	H22	109.5°	110.0°
C20	C22	H23	109.5°	109.7°
H18	C21	H19	109.5°	109.1°
H18	C21	H20	109.5°	109.4°
H19	C21	H20	109.5°	108.6°
H21	C22	H22	109.5°	108.9°
H21	C22	H23	109.5°	109.0°
H22	C22	H23	109.4°	109.4°
CL1	OS1	C13	157.7°	48.1°
CL1	OS1	C14	128.1°	45.8°
CL1	OS1	C15	93.1°	42.1°
CL1	OS1	C16	76.8°	46.7°
CL1	OS1	C17	94.2°	49.7°
CL1	OS1	C18	130.3°	50.0°
H211	C15	OS1	129.4°	131.2°
H221	C17	OS1	130.2°	143.3°
H231	C14	OS1	129.6°	136.5°
H24	C18	OS1	129.2°	138.3°
C13	OS1	C14	38.1°	45.6°
C13	OS1	C15	67.8°	81.3°
C13	OS1	C16	80.9°	93.7°
C13	OS1	C17	68.2°	76.4°
C13	OS1	C18	37.8°	42.4°
C14	OS1	C15	37.2°	46.7°
C14	OS1	C16	68.2°	82.4°
C14	OS1	C17	79.9°	95.4°
C14	OS1	C18	67.9°	80.5°
C15	OS1	C16	37.8°	42.4°
C15	OS1	C17	66.7°	75.3°
C15	OS1	C18	79.4°	91.6°
C16	OS1	C17	36.6°	39.9°
C16	OS1	C18	67.4°	74.1°
C17	OS1	C18	37.6°	40.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	H1	180.0°	175.8°
C1	C2	C3	H2	180.0°	179.5°
C1	C2	C3	C4	0.2°	2.2°
C1	C2	C3	H3	179.7°	179.5°
C2	C1	N1	C5	0.3°	11.7°
C2	C1	N1	OS1	179.9°	104.9°
N1	C1	C2	C3	0.3°	4.0°
N1	C1	C2	H2	179.7°	176.5°
C1	N1	C5	C4	0.2°	18.1°
C1	N1	C5	C6	179.7°	178.7°
C1	N1	C5	OS1	179.8°	141.2°
C1	N1	OS1	S1	174.7°	125.0°
C1	N1	OS1	CL1	67.6°	53.2°
C1	N1	OS1	C13	98.4°	135.1°
C1	N1	OS1	C14	118.3°	104.7°
C1	N1	OS1	C15	65.9°	62.3°
C1	N1	OS1	C16	8.3°	20.0°
C1	N1	OS1	C17	28.0°	11.3°
C1	N1	OS1	C18	62.8°	38.8°
H1	C1	C2	C3	179.7°	179.7°
H1	C1	C2	H2	0.4°	0.8°
H1	C1	N1	C5	179.7°	172.6°
H1	C1	N1	OS1	0.1°	70.9°
C2	C3	C4	H3	180.0°	178.2°
C2	C3	C4	C5	0.1°	8.3°
C2	C3	C4	H4	179.8°	177.1°
H2	C2	C3	C4	179.7°	178.2°
H2	C2	C3	H3	0.3°	0.0°
C3	C4	C5	H4	180.0°	168.8°
C3	C4	C5	C6	179.8°	175.6°
C3	C4	C5	N1	0.1°	16.9°
H3	C3	C4	C5	179.8°	173.4°
H3	C3	C4	H4	0.2°	4.6°
C4	C5	C6	N1	179.9°	160.5°
C4	C5	C6	S1	171.4°	57.9°
C4	C5	C6	N2	9.5°	120.6°
C4	C5	N1	OS1	180.0°	123.1°
H4	C4	C5	C6	0.2°	15.6°
H4	C4	C5	N1	179.9°	174.3°
C5	C6	S1	N2	179.1°	178.1°
C6	C5	N1	OS1	0.1°	37.5°
C5	C6	N2	C7	175.5°	166.1°
C5	C6	S1	OS1	11.4°	71.5°
C5	C6	N2	H10	4.5°	13.2°
N1	C5	C6	S1	8.7°	102.6°
N1	C5	C6	N2	170.4°	78.9°
C5	N1	OS1	S1	5.5°	1.8°
C5	N1	OS1	CL1	112.6°	180.0°
C5	N1	OS1	C13	81.5°	98.1°
C5	N1	OS1	C14	61.5°	128.5°
C5	N1	OS1	C15	113.9°	170.9°
C5	N1	OS1	C16	171.5°	146.8°
C5	N1	OS1	C17	151.8°	115.5°
C5	N1	OS1	C18	117.1°	88.0°
C6	S1	OS1	N1	8.1°	36.5°
S1	C6	N2	C7	3.6°	11.9°
S1	C6	N2	H10	176.4°	168.8°
C6	S1	OS1	CL1	100.7°	145.3°
C6	S1	OS1	C13	94.7°	119.8°
C6	S1	OS1	C14	132.1°	88.2°
C6	S1	OS1	C15	161.5°	103.0°
C6	S1	OS1	C16	168.7°	146.7°
C6	S1	OS1	C17	99.3°	164.9°
C6	S1	OS1	C18	75.6°	162.0°
C6	N2	C7	C8	96.4°	13.4°
C6	N2	C7	C12	83.5°	164.8°
C6	N2	C7	H10	180.0°	179.3°
N2	C6	S1	OS1	167.7°	110.4°
N1	OS1	S1	CL1	92.6°	178.2°
N1	OS1	S1	C13	102.8°	156.3°
N1	OS1	S1	C14	140.2°	124.7°
N1	OS1	S1	C15	169.6°	139.5°
N1	OS1	S1	C16	176.8°	110.2°
N1	OS1	S1	C17	107.4°	128.4°
N1	OS1	S1	C18	83.7°	161.5°
N1	OS1	C14	C13	32.7°	163.2°
N1	OS1	C18	C13	112.0°	176.3°
N1	OS1	C13	C19	43.6°	65.8°
N1	OS1	C15	C14	64.0°	122.6°
N1	OS1	C16	C15	164.0°	85.5°
N1	OS1	C17	C16	157.3°	53.4°
N1	OS1	C16	C20	84.4°	22.9°
N1	OS1	C18	C17	115.2°	36.4°
N1	OS1	CL1	C13	141.4°	147.2°
N1	OS1	CL1	C14	174.9°	83.1°
N1	OS1	CL1	C15	171.6°	13.7°
N1	OS1	CL1	C16	137.2°	48.3°
N1	OS1	CL1	C17	104.7°	102.6°
N1	OS1	CL1	C18	92.9°	155.7°
N1	OS1	C15	H211	176.4°	19.1°
N1	OS1	C17	H221	43.2°	59.1°
N1	OS1	C14	H231	81.2°	47.0°
N1	OS1	C18	H24	1.4°	78.3°
N1	OS1	C13	C15	173.3°	75.0°
N1	OS1	C13	C16	136.3°	115.7°
N1	OS1	C13	C17	100.6°	152.0°
N1	OS1	C14	C16	136.3°	94.0°
N1	OS1	C14	C17	100.1°	131.8°
N1	OS1	C14	C18	62.8°	169.0°
N1	OS1	C15	C17	40.4°	125.1°
N1	OS1	C15	C18	3.2°	162.0°
N1	OS1	C16	C18	61.8°	163.7°
C8	C7	C12	N2	179.9°	178.3°
C7	C8	C9	H5	180.0°	178.3°
C7	C8	C9	C10	0.1°	1.0°
C7	C8	C9	H6	179.9°	179.2°
C8	C7	C12	C11	0.2°	1.2°
C8	C7	C12	H9	179.8°	179.3°
C8	C7	N2	H10	83.6°	165.9°
C12	C7	C8	C9	0.1°	1.5°
C12	C7	C8	H5	179.9°	179.8°
C7	C12	C11	C10	0.3°	0.5°
C7	C12	C11	H9	180.0°	179.5°
C7	C12	C11	H8	179.7°	179.6°
C12	C7	N2	H10	96.5°	15.9°
N2	C7	C8	C9	180.0°	179.7°
N2	C7	C8	H5	0.0°	2.0°
N2	C7	C12	C11	179.9°	179.5°
N2	C7	C12	H9	0.1°	1.0°
S1	OS1	C14	C13	100.1°	47.0°
S1	OS1	C18	C13	32.2°	95.2°
S1	OS1	C13	C19	37.8°	35.9°
S1	OS1	C15	C14	53.4°	17.2°
S1	OS1	C16	C15	11.4°	164.3°
S1	OS1	C17	C16	99.7°	162.8°
S1	OS1	C16	C20	100.2°	87.3°
S1	OS1	C18	C17	165.0°	124.9°
S1	OS1	CL1	C13	135.6°	35.3°
S1	OS1	CL1	C14	91.9°	99.3°
S1	OS1	CL1	C15	105.4°	168.8°
S1	OS1	CL1	C16	139.8°	129.2°
S1	OS1	CL1	C17	172.3°	75.0°
S1	OS1	CL1	C18	176.0°	21.8°
S1	OS1	C15	H211	59.0°	120.8°
S1	OS1	C17	H221	146.1°	50.3°
S1	OS1	C14	H231	13.8°	69.2°
S1	OS1	C18	H24	81.2°	10.2°
S1	OS1	C13	C15	105.3°	176.7°
S1	OS1	C13	C16	142.3°	142.5°
S1	OS1	C13	C17	178.0°	106.3°
S1	OS1	C14	C16	156.2°	149.8°
S1	OS1	C14	C17	167.5°	112.0°
S1	OS1	C14	C18	130.3°	74.8°
S1	OS1	C15	C17	157.8°	95.1°
S1	OS1	C15	C18	120.7°	58.2°
S1	OS1	C16	C18	113.5°	53.6°
C8	C9	C10	H6	180.0°	179.7°
C8	C9	C10	C11	0.2°	0.3°
C8	C9	C10	H7	179.8°	179.7°
H5	C8	C9	C10	179.9°	179.3°
H5	C8	C9	H6	0.0°	0.9°
C9	C10	C11	H7	180.0°	179.9°
C9	C10	C11	C12	0.3°	0.0°
C9	C10	C11	H8	179.7°	180.0°
H6	C9	C10	C11	179.8°	180.0°
H6	C9	C10	H7	0.2°	0.1°
C10	C11	C12	H8	180.0°	180.0°
C10	C11	C12	H9	179.7°	179.9°
H7	C10	C11	C12	179.7°	180.0°
H7	C10	C11	H8	0.3°	0.0°
H8	C11	C12	H9	0.3°	0.1°
C14	C13	C18	C19	179.4°	173.6°
C14	C13	C18	OS1	54.1°	42.9°
C14	C13	C19	OS1	89.3°	77.7°
C13	C14	C15	H231	180.0°	168.9°
C13	C14	C15	OS1	54.3°	57.6°
C13	C14	C15	C16	0.2°	8.8°
C14	C13	C18	C17	0.6°	3.8°
C14	C13	C19	H14	89.7°	159.0°
C14	C13	C19	H15	150.3°	38.9°
C14	C13	C19	H16	30.3°	80.9°
C14	C13	OS1	CL1	61.8°	64.4°
C13	C14	C15	H211	179.8°	178.0°
C13	C14	H231	OS1	89.9°	97.0°
C14	C13	C18	H24	179.4°	175.8°
C14	C13	OS1	C16	66.0°	75.6°
C14	C13	OS1	C17	101.7°	111.8°
C18	C13	C19	OS1	90.0°	95.8°
C18	C13	C14	C15	0.3°	8.7°
C13	C18	C17	C16	0.3°	1.8°
C13	C18	C17	H24	180.0°	179.6°
C13	C18	C17	OS1	54.5°	43.4°
C18	C13	C19	H14	89.7°	14.5°
C18	C13	C19	H15	30.3°	134.6°
C18	C13	C19	H16	150.3°	105.6°
C18	C13	OS1	CL1	68.7°	72.6°
C13	C18	C17	H221	179.7°	177.1°
C18	C13	C14	H231	179.7°	177.6°
C13	C18	H24	OS1	89.7°	82.9°
C18	C13	OS1	C15	101.6°	102.1°
C18	C13	OS1	C16	64.6°	61.4°
C19	C13	C14	C15	179.7°	177.6°
C19	C13	C18	C17	180.0°	177.4°
C13	C19	H14	H15	120.0°	120.4°
C13	C19	H14	H16	120.0°	120.2°
C13	C19	H15	H16	120.0°	120.0°
C19	C13	OS1	CL1	176.0°	170.3°
C19	C13	C14	H231	0.3°	8.7°
C19	C13	C18	H24	0.0°	2.2°
C19	C13	OS1	C15	143.1°	140.8°
C19	C13	OS1	C16	179.9°	178.5°
C19	C13	OS1	C17	144.1°	142.3°
C14	C15	C16	H211	180.0°	173.1°
C14	C15	C16	OS1	53.8°	43.2°
C14	C15	C16	C17	0.5°	3.4°
C14	C15	C16	C20	179.5°	176.9°
C15	C14	OS1	CL1	22.7°	59.6°
C14	C15	H211	OS1	88.8°	76.0°
C15	C14	H231	OS1	90.1°	94.3°
C15	C14	OS1	C17	64.7°	64.0°
C15	C14	OS1	C18	101.9°	101.3°
C15	C16	C17	C20	180.0°	179.8°
C15	C16	C17	OS1	52.7°	42.4°
C15	C16	C20	OS1	87.4°	83.5°
C15	C16	C17	C18	0.2°	1.9°
C15	C16	C20	C21	28.7°	134.1°
C15	C16	C20	C22	156.0°	6.3°
C15	C16	C20	H17	86.0°	110.7°
C16	C15	OS1	CL1	63.8°	72.2°
C16	C15	H211	OS1	91.2°	97.4°
C15	C16	C17	H221	179.8°	177.2°
C16	C15	C14	H231	179.7°	177.7°
C16	C15	OS1	C13	104.3°	105.3°
C16	C15	OS1	C18	66.7°	64.1°
C17	C16	C20	OS1	92.6°	96.8°
C16	C17	C18	H221	180.0°	175.3°
C16	C17	C18	OS1	54.2°	45.1°
C17	C16	C20	C21	151.3°	45.7°
C17	C16	C20	C22	24.0°	173.5°
C17	C16	C20	H17	94.0°	69.6°
C17	C16	OS1	CL1	116.2°	75.1°
C17	C16	C15	H211	179.5°	176.5°
C16	C17	H221	OS1	91.9°	95.0°
C16	C17	C18	H24	179.7°	178.7°
C17	C16	OS1	C13	65.4°	63.6°
C17	C16	OS1	C14	102.8°	107.9°
C20	C16	C17	C18	179.8°	177.8°
C16	C20	C21	C22	129.5°	133.0°
C16	C20	C21	H17	115.1°	112.9°
C16	C20	C22	H17	118.0°	114.8°
C16	C20	C21	H18	180.0°	60.6°
C16	C20	C21	H19	60.0°	179.3°
C16	C20	C21	H20	60.0°	59.8°
C16	C20	C22	H21	180.0°	53.8°
C16	C20	C22	H22	60.0°	173.7°
C16	C20	C22	H23	60.0°	66.0°
C20	C16	OS1	CL1	1.5°	169.7°
C20	C16	C15	H211	0.5°	3.8°
C20	C16	C17	H221	0.2°	2.5°
C20	C16	OS1	C13	176.9°	178.8°
C20	C16	OS1	C14	139.5°	136.8°
C20	C16	OS1	C18	146.2°	140.9°
C18	C17	OS1	CL1	165.2°	72.5°
C18	C17	H221	OS1	88.1°	89.6°
C17	C18	H24	OS1	90.3°	96.6°
C18	C17	OS1	C14	66.8°	68.3°
C18	C17	OS1	C15	103.3°	110.9°
H14	C19	H15	H16	120.0°	119.4°
H14	C19	C13	OS1	0.4°	81.4°
H15	C19	C13	OS1	120.4°	38.8°
H16	C19	C13	OS1	119.6°	158.5°
C21	C20	C22	H17	115.1°	114.1°
C20	C21	H18	H19	120.0°	120.6°
C20	C21	H18	H20	120.0°	120.8°
C20	C21	H19	H20	119.9°	120.5°
C21	C20	C22	H21	53.0°	175.2°
C21	C20	C22	H22	67.0°	55.3°
C21	C20	C22	H23	173.1°	65.0°
C21	C20	C16	OS1	116.1°	142.5°
C22	C20	C21	H18	50.5°	72.3°
C22	C20	C21	H19	170.5°	47.7°
C22	C20	C21	H20	69.5°	167.3°
C20	C22	H21	H22	120.0°	120.5°
C20	C22	H21	H23	120.0°	120.2°
C20	C22	H22	H23	120.0°	120.6°
C22	C20	C16	OS1	116.6°	89.8°
H17	C20	C21	H18	64.9°	173.6°
H17	C20	C21	H19	55.1°	66.4°
H17	C20	C21	H20	175.1°	53.2°
H17	C20	C22	H21	62.0°	61.1°
H17	C20	C22	H22	178.0°	58.8°
H17	C20	C22	H23	58.0°	179.1°
H17	C20	C16	OS1	1.4°	27.2°
H18	C21	H19	H20	120.0°	119.2°
H21	C22	H22	H23	120.0°	119.0°
CL1	OS1	C15	H211	49.9°	170.9°
CL1	OS1	C17	H221	53.0°	179.7°
CL1	OS1	C14	H231	91.3°	174.4°
CL1	OS1	C18	H24	94.2°	173.5°
CL1	OS1	C13	C15	32.9°	29.5°
CL1	OS1	C13	C16	4.1°	11.2°
CL1	OS1	C13	C17	39.9°	47.4°
CL1	OS1	C14	C16	51.1°	33.4°
CL1	OS1	C14	C17	87.4°	4.4°
CL1	OS1	C14	C18	124.6°	41.6°
CL1	OS1	C15	C17	93.3°	45.0°
CL1	OS1	C15	C18	130.4°	8.1°
CL1	OS1	C16	C18	144.8°	49.5°
H211	C15	C14	H231	0.2°	9.1°
H211	C15	OS1	C13	142.0°	137.8°
H211	C15	OS1	C17	143.2°	144.1°
H211	C15	OS1	C18	179.7°	179.0°
H221	C17	C18	H24	0.3°	3.3°
H221	C17	OS1	C13	141.1°	134.4°
H221	C17	OS1	C14	179.0°	176.2°
H221	C17	OS1	C15	144.6°	141.3°
H231	C14	OS1	C16	142.4°	141.0°
H231	C14	OS1	C17	178.7°	178.8°
H231	C14	OS1	C18	144.1°	144.0°
H24	C18	OS1	C14	143.8°	135.1°
H24	C18	OS1	C15	179.2°	179.4°
H24	C18	OS1	C16	141.6°	140.2°
C13	OS1	C15	C17	74.8°	78.1°
C14	OS1	C16	C18	74.2°	82.3°

Release date:	2013-04-17
Definition date:	2013-03-09
Last modified:	2026-09-16
Release status:	REL
Processing site:	RCSB
Derived from:	4J8U