1MK

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	0.00Å	1.39Å	Aromatic
C1	N1	sing	0.00Å	1.37Å	Aromatic
C1	H1	sing	0.00Å	1.08Å
C2	C3	sing	0.00Å	1.39Å	Aromatic
C2	H2	sing	0.00Å	1.08Å
C3	C4	doub	0.00Å	1.41Å	Aromatic
C3	H3	sing	0.00Å	1.08Å
C4	C5	sing	0.00Å	1.39Å	Aromatic
C4	H4	sing	0.00Å	1.08Å
C5	C6	sing	0.00Å	1.49Å
C5	N1	doub	0.00Å	1.38Å	Aromatic
C6	S1	doub	0.00Å	1.76Å
C6	N2	sing	0.00Å	1.32Å
N1	OS1	sing	0.00Å	2.13Å
C7	C8	doub	0.00Å	1.39Å	Aromatic
C7	C12	sing	0.00Å	1.38Å	Aromatic
C7	N2	sing	0.00Å	1.44Å
OS1	C13	sing	0.00Å	2.25Å
OS1	C16	sing	0.00Å	2.26Å
C8	C9	sing	0.00Å	1.39Å	Aromatic
C8	H5	sing	0.00Å	1.08Å
C9	C10	doub	0.00Å	1.39Å	Aromatic
C9	H6	sing	0.00Å	1.08Å
C10	C11	sing	0.00Å	1.39Å	Aromatic
C10	F1	sing	0.00Å	1.36Å
C11	C12	doub	0.00Å	1.39Å	Aromatic
C11	H7	sing	0.00Å	1.08Å
C12	H8	sing	0.00Å	1.08Å
C13	C14	sing	0.00Å	1.49Å	Aromatic
C13	C18	doub	0.00Å	1.47Å	Aromatic
C13	C19	sing	0.00Å	1.51Å
C14	C15	doub	0.00Å	1.39Å	Aromatic
C15	C16	sing	0.00Å	1.46Å	Aromatic
C16	C17	doub	0.00Å	1.43Å	Aromatic
C16	C20	sing	0.00Å	1.52Å
C17	C18	sing	0.00Å	1.42Å	Aromatic
N2	H12	sing	0.00Å	1.00Å
C19	H14	sing	0.00Å	1.10Å
C19	H15	sing	0.00Å	1.10Å
C19	H16	sing	0.00Å	1.10Å
C20	C21	sing	0.00Å	1.53Å
C20	C22	sing	0.00Å	1.53Å
C20	H17	sing	0.00Å	1.10Å
C21	H18	sing	0.00Å	1.10Å
C21	H19	sing	0.00Å	1.10Å
C21	H20	sing	0.00Å	1.10Å
C22	H21	sing	0.00Å	1.10Å
C22	H22	sing	0.00Å	1.10Å
C22	H23	sing	0.00Å	1.10Å
C14	H201	sing	0.00Å	1.08Å
C15	H211	sing	0.00Å	1.08Å
C17	H221	sing	0.00Å	1.08Å
C18	H231	sing	0.00Å	1.08Å
OS1	CL1	sing	0.00Å	2.26Å
OS1	C14	sing	0.00Å	2.28Å
OS1	C15	sing	0.00Å	2.25Å
OS1	C17	sing	0.00Å	2.24Å
OS1	C18	sing	0.00Å	2.24Å
S1	OS1	sing	0.00Å	2.41Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	123.3°	90.0°
C2	C1	H1	118.4°	90.0°
C1	C2	C3	119.1°	90.0°
C1	C2	H2	120.5°	90.0°
N1	C1	H1	118.3°	90.0°
C1	N1	C5	117.3°	90.0°
C1	N1	OS1	120.3°	90.0°
C3	C2	H2	120.5°	90.0°
C2	C3	C4	118.7°	90.0°
C2	C3	H3	120.7°	90.0°
C4	C3	H3	120.6°	90.0°
C3	C4	C5	119.6°	90.0°
C3	C4	H4	120.2°	90.0°
C5	C4	H4	120.2°	90.0°
C4	C5	C6	122.3°	90.0°
C4	C5	N1	122.0°	90.0°
C6	C5	N1	115.7°	90.0°
C5	C6	S1	116.5°	90.0°
C5	C6	N2	117.1°	90.0°
C5	N1	OS1	122.4°	90.0°
S1	C6	N2	126.2°	90.0°
C6	S1	OS1	98.9°	90.0°
C6	N2	C7	129.9°	90.0°
C6	N2	H12	115.0°	90.0°
N1	OS1	C13	112.0°	90.0°
N1	OS1	C16	139.9°	90.0°
N1	OS1	CL1	79.5°	90.0°
N1	OS1	C14	143.8°	90.0°
N1	OS1	C15	176.6°	90.0°
N1	OS1	C17	109.9°	90.0°
N1	OS1	C18	97.9°	90.0°
N1	OS1	S1	80.4°	90.0°
C8	C7	C12	120.4°	90.0°
C8	C7	N2	120.8°	90.0°
C7	C8	C9	120.2°	90.0°
C7	C8	H5	119.9°	90.0°
C12	C7	N2	118.8°	90.0°
C7	C12	C11	119.8°	90.0°
C7	C12	H8	120.1°	90.0°
C7	N2	H12	115.0°	90.0°
C13	OS1	C16	79.9°	90.0°
OS1	C13	C14	71.8°	90.0°
OS1	C13	C18	70.5°	90.0°
OS1	C13	C19	127.6°	90.0°
C13	OS1	CL1	121.4°	90.0°
C13	OS1	C14	38.4°	90.0°
C13	OS1	C15	66.0°	90.0°
C13	OS1	C17	67.7°	90.0°
C13	OS1	C18	38.3°	90.0°
C13	OS1	S1	81.2°	90.0°
OS1	C16	C15	70.6°	90.0°
OS1	C16	C17	70.8°	90.0°
OS1	C16	C20	129.6°	90.0°
C16	OS1	CL1	62.7°	90.0°
C16	OS1	C14	67.9°	90.0°
C16	OS1	C15	37.9°	90.0°
C16	OS1	C17	37.1°	90.0°
C16	OS1	C18	67.1°	90.0°
C16	OS1	S1	139.6°	90.0°
C9	C8	H5	119.9°	90.0°
C8	C9	C10	119.6°	90.0°
C8	C9	H6	120.2°	90.0°
C10	C9	H6	120.2°	90.0°
C9	C10	C11	120.0°	90.0°
C9	C10	F1	117.5°	90.0°
C11	C10	F1	122.4°	90.0°
C10	C11	C12	120.1°	90.0°
C10	C11	H7	119.9°	90.0°
C12	C11	H7	120.0°	90.0°
C11	C12	H8	120.1°	90.0°
C14	C13	C18	120.3°	90.0°
C14	C13	C19	114.0°	90.0°
C13	C14	C15	116.3°	90.0°
C13	C14	H201	121.8°	90.0°
C13	C14	OS1	69.7°	90.0°
C18	C13	C19	125.7°	90.0°
C13	C18	C17	119.6°	90.0°
C13	C18	H231	120.2°	90.0°
C13	C18	OS1	71.1°	90.0°
C13	C19	H14	109.5°	90.0°
C13	C19	H15	109.4°	90.0°
C13	C19	H16	109.5°	90.0°
C14	C15	C16	125.0°	90.0°
C15	C14	H201	121.9°	90.0°
C14	C15	H211	117.5°	90.0°
C15	C14	OS1	71.0°	90.0°
C14	C15	OS1	73.2°	90.0°
C15	C16	C17	117.5°	90.0°
C15	C16	C20	117.6°	90.0°
C16	C15	H211	117.5°	90.0°
C16	C15	OS1	71.5°	90.0°
C17	C16	C20	124.9°	90.0°
C16	C17	C18	121.3°	90.0°
C16	C17	H221	119.4°	90.0°
C16	C17	OS1	72.1°	90.0°
C16	C20	C21	109.9°	90.0°
C16	C20	C22	117.0°	90.0°
C16	C20	H17	105.8°	90.0°
C18	C17	H221	119.3°	90.0°
C17	C18	H231	120.2°	90.0°
C18	C17	OS1	71.4°	90.0°
C17	C18	OS1	71.7°	90.0°
H14	C19	H15	109.5°	90.0°
H14	C19	H16	109.4°	90.0°
H15	C19	H16	109.5°	90.0°
C21	C20	C22	111.8°	90.0°
C21	C20	H17	105.7°	90.0°
C20	C21	H18	109.5°	90.0°
C20	C21	H19	109.5°	90.0°
C20	C21	H20	109.5°	90.0°
C22	C20	H17	105.7°	90.0°
C20	C22	H21	109.5°	90.0°
C20	C22	H22	109.5°	90.0°
C20	C22	H23	109.5°	90.0°
H18	C21	H19	109.5°	90.0°
H18	C21	H20	109.5°	90.0°
H19	C21	H20	109.5°	90.0°
H21	C22	H22	109.5°	90.0°
H21	C22	H23	109.5°	90.0°
H22	C22	H23	109.5°	90.0°
H201	C14	OS1	129.6°	90.0°
H211	C15	OS1	131.0°	90.0°
H221	C17	OS1	129.7°	90.0°
H231	C18	OS1	129.3°	90.0°
CL1	OS1	C14	129.9°	90.0°
CL1	OS1	C15	99.1°	90.0°
CL1	OS1	C17	55.0°	90.0°
CL1	OS1	C18	84.4°	90.0°
CL1	OS1	S1	154.2°	90.0°
C14	OS1	C15	35.8°	90.0°
C14	OS1	C17	80.7°	90.0°
C14	OS1	C18	69.3°	90.0°
C14	OS1	S1	75.2°	90.0°
C15	OS1	C17	66.9°	90.0°
C15	OS1	C18	78.8°	90.0°
C15	OS1	S1	101.7°	90.0°
C17	OS1	C18	37.0°	90.0°
C17	OS1	S1	148.9°	90.0°
C18	OS1	S1	114.3°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	H1	180.0°	90.0°
C1	C2	C3	H2	180.0°	90.0°
C1	C2	C3	C4	0.0°	90.0°
C1	C2	C3	H3	180.0°	90.0°
C2	C1	N1	C5	0.2°	90.0°
C2	C1	N1	OS1	179.9°	90.0°
N1	C1	C2	C3	0.1°	90.0°
N1	C1	C2	H2	179.9°	90.0°
C1	N1	C5	C4	0.2°	90.0°
C1	N1	C5	C6	179.7°	90.0°
C1	N1	C5	OS1	179.7°	90.0°
C1	N1	OS1	C13	90.3°	90.0°
C1	N1	OS1	C16	10.3°	90.0°
C1	N1	OS1	CL1	29.5°	90.0°
C1	N1	OS1	C14	118.8°	90.0°
C1	N1	OS1	C15	37.3°	90.0°
C1	N1	OS1	C17	17.2°	90.0°
C1	N1	OS1	C18	53.3°	90.0°
C1	N1	OS1	S1	166.8°	90.0°
H1	C1	C2	C3	179.9°	90.0°
H1	C1	C2	H2	0.1°	90.0°
H1	C1	N1	C5	179.8°	90.0°
H1	C1	N1	OS1	0.1°	90.0°
C2	C3	C4	H3	180.0°	90.0°
C2	C3	C4	C5	0.0°	90.0°
C2	C3	C4	H4	180.0°	90.0°
H2	C2	C3	C4	180.0°	90.0°
H2	C2	C3	H3	0.0°	90.0°
C3	C4	C5	H4	180.0°	90.0°
C3	C4	C5	C6	179.8°	90.0°
C3	C4	C5	N1	0.2°	90.0°
H3	C3	C4	C5	180.0°	90.0°
H3	C3	C4	H4	0.0°	90.0°
C4	C5	C6	N1	180.0°	90.0°
C4	C5	C6	S1	160.2°	90.0°
C4	C5	C6	N2	24.0°	90.0°
C4	C5	N1	OS1	179.9°	90.0°
H4	C4	C5	C6	0.2°	90.0°
H4	C4	C5	N1	179.8°	90.0°
C5	C6	S1	N2	175.4°	90.0°
C6	C5	N1	OS1	0.0°	90.0°
C5	C6	N2	C7	168.7°	90.0°
C5	C6	N2	H12	11.3°	90.0°
C5	C6	S1	OS1	25.6°	90.0°
N1	C5	C6	S1	19.8°	90.0°
N1	C5	C6	N2	156.0°	90.0°
C5	N1	OS1	C13	89.3°	90.0°
C5	N1	OS1	C16	170.0°	90.0°
C5	N1	OS1	CL1	150.9°	90.0°
C5	N1	OS1	C14	60.8°	90.0°
C5	N1	OS1	C15	142.4°	90.0°
C5	N1	OS1	C17	162.5°	90.0°
C5	N1	OS1	C18	126.4°	90.0°
C5	N1	OS1	S1	12.9°	90.0°
C6	S1	OS1	N1	18.3°	90.0°
S1	C6	N2	C7	6.6°	90.0°
C6	S1	OS1	C13	132.5°	90.0°
C6	S1	OS1	C16	164.7°	90.0°
S1	C6	N2	H12	173.4°	90.0°
C6	S1	OS1	CL1	20.9°	90.0°
C6	S1	OS1	C14	171.3°	90.0°
C6	S1	OS1	C15	164.5°	90.0°
C6	S1	OS1	C17	131.1°	90.0°
C6	S1	OS1	C18	112.6°	90.0°
C6	N2	C7	C8	94.0°	90.0°
C6	N2	C7	C12	87.2°	90.0°
C6	N2	C7	H12	180.0°	90.0°
N2	C6	S1	OS1	149.8°	90.0°
N1	OS1	C13	C16	139.9°	90.0°
N1	OS1	C13	CL1	90.9°	90.0°
N1	OS1	C13	C14	153.0°	90.0°
N1	OS1	C13	C15	177.0°	90.0°
N1	OS1	C13	C17	103.3°	90.0°
N1	OS1	C13	C18	74.2°	90.0°
N1	OS1	C13	S1	75.9°	90.0°
N1	OS1	C16	CL1	21.3°	90.0°
N1	OS1	C16	C14	150.4°	90.0°
N1	OS1	C16	C15	175.9°	90.0°
N1	OS1	C16	C17	46.0°	90.0°
N1	OS1	C16	C18	74.4°	90.0°
N1	OS1	C16	S1	175.5°	90.0°
N1	OS1	C13	C19	46.4°	90.0°
N1	OS1	C15	C14	86.3°	90.0°
N1	OS1	C16	C20	73.9°	90.0°
N1	OS1	C18	C17	112.7°	90.0°
N1	OS1	C14	H201	69.7°	90.0°
N1	OS1	C15	H211	161.6°	90.0°
N1	OS1	C17	H221	36.8°	90.0°
N1	OS1	C18	H231	1.7°	90.0°
N1	OS1	CL1	C14	156.1°	90.0°
N1	OS1	CL1	C15	176.8°	90.0°
N1	OS1	CL1	C17	123.5°	90.0°
N1	OS1	CL1	C18	99.1°	90.0°
N1	OS1	CL1	S1	39.3°	90.0°
N1	OS1	C14	C17	111.0°	90.0°
N1	OS1	C14	C18	74.5°	90.0°
N1	OS1	C14	S1	49.2°	90.0°
N1	OS1	C15	C17	20.6°	90.0°
N1	OS1	C15	C18	16.2°	90.0°
N1	OS1	C15	S1	129.0°	90.0°
N1	OS1	C17	S1	104.9°	90.0°
N1	OS1	C18	S1	83.0°	90.0°
C8	C7	C12	N2	178.8°	90.0°
C7	C8	C9	H5	180.0°	90.0°
C7	C8	C9	C10	0.9°	90.0°
C7	C8	C9	H6	179.1°	90.0°
C8	C7	C12	C11	0.9°	90.0°
C8	C7	C12	H8	179.1°	90.0°
C8	C7	N2	H12	86.0°	90.0°
C12	C7	C8	C9	1.1°	90.0°
C12	C7	C8	H5	178.9°	90.0°
C7	C12	C11	C10	0.4°	90.0°
C7	C12	C11	H8	180.0°	90.0°
C7	C12	C11	H7	179.6°	90.0°
C12	C7	N2	H12	92.8°	90.0°
N2	C7	C8	C9	179.9°	90.0°
N2	C7	C8	H5	0.1°	90.0°
N2	C7	C12	C11	179.7°	90.0°
N2	C7	C12	H8	0.3°	90.0°
C13	OS1	C16	CL1	133.5°	90.0°
C13	OS1	C16	C14	38.1°	90.0°
C13	OS1	C16	C15	63.6°	90.0°
C13	OS1	C16	C17	66.2°	90.0°
C13	OS1	C16	C18	37.8°	90.0°
C13	OS1	C16	S1	63.3°	90.0°
OS1	C13	C14	C18	53.3°	90.0°
OS1	C13	C14	C19	123.9°	90.0°
OS1	C13	C18	C19	122.9°	90.0°
C13	OS1	C14	C15	128.8°	90.0°
C13	OS1	C16	C20	173.9°	90.0°
C13	OS1	C17	C18	30.1°	90.0°
OS1	C13	C19	H14	180.0°	90.0°
OS1	C13	C19	H15	60.0°	90.0°
OS1	C13	C19	H16	60.0°	90.0°
C13	OS1	C14	H201	115.1°	90.0°
C13	OS1	C15	H211	144.2°	90.0°
C13	OS1	C17	H221	143.2°	90.0°
C13	OS1	C18	H231	114.0°	90.0°
C13	OS1	CL1	C14	46.7°	90.0°
C13	OS1	CL1	C15	67.3°	90.0°
C13	OS1	CL1	C17	14.0°	90.0°
C13	OS1	CL1	C18	10.3°	90.0°
C13	OS1	CL1	S1	148.7°	90.0°
C13	OS1	C14	C17	65.6°	90.0°
C13	OS1	C14	S1	94.6°	90.0°
C13	OS1	C15	C17	74.8°	90.0°
C13	OS1	C15	C18	38.0°	90.0°
C13	OS1	C15	S1	74.7°	90.0°
C13	OS1	C17	S1	1.5°	90.0°
C13	OS1	C18	S1	32.7°	90.0°
C16	OS1	C13	C19	173.7°	90.0°
C16	OS1	C14	C15	26.8°	90.0°
OS1	C16	C15	C17	54.8°	90.0°
OS1	C16	C15	C20	125.3°	90.0°
OS1	C16	C17	C20	125.4°	90.0°
C16	OS1	C17	C18	133.3°	90.0°
OS1	C16	C20	C21	144.3°	90.0°
OS1	C16	C20	C22	86.8°	90.0°
OS1	C16	C20	H17	30.6°	90.0°
C16	OS1	C14	H201	142.9°	90.0°
C16	OS1	C15	H211	110.8°	90.0°
C16	OS1	C17	H221	113.7°	90.0°
C16	OS1	C18	H231	142.9°	90.0°
C16	OS1	CL1	C14	10.1°	90.0°
C16	OS1	CL1	C15	10.6°	90.0°
C16	OS1	CL1	C17	42.8°	90.0°
C16	OS1	CL1	C18	67.1°	90.0°
C16	OS1	CL1	S1	154.5°	90.0°
C16	OS1	C14	C17	36.3°	90.0°
C16	OS1	C14	C18	72.8°	90.0°
C16	OS1	C14	S1	163.5°	90.0°
C16	OS1	C15	C18	67.0°	90.0°
C16	OS1	C15	S1	179.8°	90.0°
C16	OS1	C17	S1	104.7°	90.0°
C16	OS1	C18	S1	135.8°	90.0°
C8	C9	C10	H6	180.0°	90.0°
C8	C9	C10	C11	0.5°	90.0°
C8	C9	C10	F1	179.6°	90.0°
H5	C8	C9	C10	179.1°	90.0°
H5	C8	C9	H6	0.9°	90.0°
C9	C10	C11	F1	179.9°	90.0°
C9	C10	C11	C12	0.2°	90.0°
C9	C10	C11	H7	179.8°	90.0°
H6	C9	C10	C11	179.5°	90.0°
H6	C9	C10	F1	0.4°	90.0°
C10	C11	C12	H7	180.0°	90.0°
C10	C11	C12	H8	179.6°	90.0°
F1	C10	C11	C12	179.9°	90.0°
F1	C10	C11	H7	0.1°	90.0°
H7	C11	C12	H8	0.4°	90.0°
C14	C13	C18	C19	176.8°	90.0°
C13	C14	C15	H201	180.0°	90.0°
C13	C14	C15	C16	2.6°	90.0°
C14	C13	C18	C17	0.9°	90.0°
C14	C13	C19	H14	95.0°	90.0°
C14	C13	C19	H15	25.0°	90.0°
C14	C13	C19	H16	145.0°	90.0°
C13	C14	C15	H211	177.4°	90.0°
C14	C13	C18	H231	179.0°	90.0°
C18	C13	C14	C15	2.0°	90.0°
C13	C18	C17	C16	0.3°	90.0°
C13	C18	C17	H231	180.0°	90.0°
C18	C13	C19	H14	88.0°	90.0°
C18	C13	C19	H15	152.1°	90.0°
C18	C13	C19	H16	32.0°	90.0°
C18	C13	C14	H201	178.0°	90.0°
C13	C18	C17	H221	179.7°	90.0°
C19	C13	C14	C15	179.2°	90.0°
C19	C13	C18	C17	177.8°	90.0°
C13	C19	H14	H15	120.0°	90.0°
C13	C19	H14	H16	120.0°	90.0°
C13	C19	H15	H16	120.0°	90.0°
C19	C13	C14	H201	0.8°	90.0°
C19	C13	C18	H231	2.2°	90.0°
C19	C13	OS1	CL1	137.3°	90.0°
C19	C13	OS1	C15	136.7°	90.0°
C19	C13	OS1	C17	149.7°	90.0°
C19	C13	OS1	S1	29.5°	90.0°
C14	C15	C16	H211	180.0°	90.0°
C14	C15	C16	C17	2.0°	90.0°
C14	C15	C16	C20	178.0°	90.0°
C15	C14	H201	OS1	90.9°	90.0°
C14	C15	H211	OS1	91.2°	90.0°
C15	C14	OS1	CL1	36.5°	90.0°
C15	C14	OS1	C17	63.1°	90.0°
C15	C14	OS1	C18	99.7°	90.0°
C14	C15	OS1	S1	42.7°	90.0°
C15	C16	C17	C20	179.9°	90.0°
C15	C16	C17	C18	0.8°	90.0°
C15	C16	C20	C21	57.5°	90.0°
C15	C16	C20	C22	173.6°	90.0°
C15	C16	C20	H17	56.2°	90.0°
C16	C15	C14	H201	177.4°	90.0°
C15	C16	C17	H221	179.2°	90.0°
C16	C17	C18	H221	180.0°	90.0°
C17	C16	C20	C21	122.4°	90.0°
C17	C16	C20	C22	6.5°	90.0°
C17	C16	C20	H17	123.9°	90.0°
C17	C16	C15	H211	178.0°	90.0°
C16	C17	C18	H231	179.6°	90.0°
C20	C16	C17	C18	179.3°	90.0°
C16	C20	C21	C22	131.7°	90.0°
C16	C20	C21	H17	113.8°	90.0°
C16	C20	C22	H17	117.5°	90.0°
C16	C20	C21	H18	180.0°	90.0°
C16	C20	C21	H19	60.0°	90.0°
C16	C20	C21	H20	60.0°	90.0°
C16	C20	C22	H21	180.0°	90.0°
C16	C20	C22	H22	60.0°	90.0°
C16	C20	C22	H23	60.0°	90.0°
C20	C16	C15	H211	2.0°	90.0°
C20	C16	C17	H221	0.7°	90.0°
C20	C16	OS1	CL1	52.6°	90.0°
C20	C16	OS1	C14	135.8°	90.0°
C20	C16	OS1	C18	148.2°	90.0°
C20	C16	OS1	S1	110.6°	90.0°
C18	C17	H221	OS1	89.4°	90.0°
C17	C18	H231	OS1	90.4°	90.0°
C18	C17	OS1	CL1	137.0°	90.0°
C18	C17	OS1	C14	67.8°	90.0°
C18	C17	OS1	C15	102.4°	90.0°
C17	C18	OS1	S1	164.3°	90.0°
H14	C19	H15	H16	120.0°	90.0°
C21	C20	C22	H17	114.6°	90.0°
C20	C21	H18	H19	120.0°	90.0°
C20	C21	H18	H20	120.0°	90.0°
C20	C21	H19	H20	120.0°	90.0°
C21	C20	C22	H21	52.0°	90.0°
C21	C20	C22	H22	68.0°	90.0°
C21	C20	C22	H23	172.0°	90.0°
C22	C20	C21	H18	48.3°	90.0°
C22	C20	C21	H19	168.3°	90.0°
C22	C20	C21	H20	71.7°	90.0°
C20	C22	H21	H22	120.0°	90.0°
C20	C22	H21	H23	120.0°	90.0°
C20	C22	H22	H23	120.0°	90.0°
H17	C20	C21	H18	66.2°	90.0°
H17	C20	C21	H19	53.8°	90.0°
H17	C20	C21	H20	173.8°	90.0°
H17	C20	C22	H21	62.5°	90.0°
H17	C20	C22	H22	177.5°	90.0°
H17	C20	C22	H23	57.5°	90.0°
H18	C21	H19	H20	120.0°	90.0°
H21	C22	H22	H23	120.0°	90.0°
H201	C14	C15	H211	2.6°	90.0°
H201	C14	OS1	CL1	152.6°	90.0°
H201	C14	OS1	C17	179.2°	90.0°
H201	C14	OS1	C18	144.2°	90.0°
H201	C14	OS1	S1	20.5°	90.0°
H211	C15	OS1	CL1	95.4°	90.0°
H211	C15	OS1	C17	141.0°	90.0°
H211	C15	OS1	C18	177.8°	90.0°
H211	C15	OS1	S1	69.4°	90.0°
H221	C17	C18	H231	0.4°	90.0°
H221	C17	OS1	CL1	23.9°	90.0°
H221	C17	OS1	C14	179.1°	90.0°
H221	C17	OS1	C15	144.5°	90.0°
H221	C17	OS1	S1	141.6°	90.0°
H231	C18	OS1	CL1	80.3°	90.0°
H231	C18	OS1	C14	143.2°	90.0°
H231	C18	OS1	C15	179.2°	90.0°
H231	C18	OS1	S1	81.3°	90.0°
CL1	OS1	C14	C17	26.6°	90.0°
CL1	OS1	C14	C18	63.2°	90.0°
CL1	OS1	C14	S1	173.1°	90.0°
CL1	OS1	C15	C17	45.6°	90.0°
CL1	OS1	C15	C18	82.4°	90.0°
CL1	OS1	C15	S1	164.8°	90.0°
CL1	OS1	C17	S1	165.6°	90.0°
CL1	OS1	C18	S1	161.6°	90.0°
C14	OS1	C17	S1	39.2°	90.0°
C14	OS1	C18	S1	61.9°	90.0°
C15	OS1	C17	S1	73.8°	90.0°
C15	OS1	C18	S1	97.9°	90.0°

Release date:	2013-04-17
Definition date:	2013-04-01
Last modified:	2013-04-12
Release status:	REL
Processing site:	RCSB
Derived from:	4J8W