A84

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.55Å
C1	C6	sing	1.53Å	1.53Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C2	C3	sing	1.51Å	1.54Å
C2	H21	sing	1.09Å	1.10Å
C2	H22A	sing	1.09Å	1.10Å
C3	C4	sing	1.37Å	1.46Å	Aromatic
C3	C7	doub	1.39Å	1.41Å	Aromatic
C4	C5	sing	1.51Å	1.56Å
C4	C10	doub	1.40Å	1.45Å	Aromatic
C5	C6	sing	1.53Å	1.54Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å
C7	C8	sing	1.38Å	1.40Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	doub	1.39Å	1.41Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	sing	1.40Å	1.46Å	Aromatic
C9	N14	sing	1.39Å	1.40Å
C10	C11	sing	1.47Å	1.49Å
C11	O12	doub	1.22Å	1.33Å
C11	O13	sing	1.35Å	1.21Å
O13	H13	sing	0.97Å	0.95Å
N14	S15	sing	1.66Å	1.64Å
N14	H14	sing	0.97Å	1.00Å
S15	O16	doub	1.42Å	1.43Å
S15	O17	doub	1.42Å	1.44Å
S15	C18	sing	1.76Å	1.79Å
C18	C19	sing	1.39Å	1.44Å	Aromatic
C18	C23	doub	1.38Å	1.42Å	Aromatic
C19	C20	doub	1.40Å	1.42Å	Aromatic
C19	C25	sing	1.48Å	1.49Å
C20	C21	sing	1.38Å	1.40Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	C22	doub	1.39Å	1.41Å	Aromatic
C21	F24	sing	1.35Å	1.32Å
C22	C23	sing	1.38Å	1.41Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C25	C26	doub	1.33Å	1.37Å
C25	H25	sing	1.08Å	1.08Å
C26	C27	sing	1.51Å	1.53Å
C26	H26	sing	1.08Å	1.08Å
C27	N28	sing	1.47Å	1.49Å
C27	H271	sing	1.09Å	1.10Å
C27	H272	sing	1.09Å	1.10Å
N28	C29	sing	1.47Å	1.47Å
N28	C30	sing	1.47Å	1.48Å
C29	H291	sing	1.09Å	1.10Å
C29	H292	sing	1.09Å	1.10Å
C29	H293	sing	1.09Å	1.10Å
C30	H301	sing	1.09Å	1.10Å
C30	H302	sing	1.09Å	1.10Å
C30	H303	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	112.5°	108.4°
C2	C1	H11	107.8°	109.7°
C2	C1	H12	108.5°	109.7°
C1	C2	C3	114.6°	110.7°
C1	C2	H21	106.6°	109.3°
C1	C2	H22A	107.8°	109.2°
C6	C1	H11	107.8°	109.7°
C6	C1	H12	108.5°	109.6°
C1	C6	C5	111.2°	108.4°
C1	C6	H61	108.5°	109.7°
C1	C6	H62	108.9°	109.7°
H11	C1	H12	111.8°	109.7°
C3	C2	H21	106.6°	109.3°
C3	C2	H22A	107.8°	109.2°
C2	C3	C4	122.7°	122.5°
C2	C3	C7	117.8°	117.6°
H21	C2	H22A	113.6°	109.2°
C4	C3	C7	119.4°	119.9°
C3	C4	C5	118.5°	122.7°
C3	C4	C10	118.6°	119.7°
C3	C7	C8	121.4°	121.1°
C3	C7	H7	119.3°	119.5°
C5	C4	C10	122.9°	117.6°
C4	C5	C6	113.9°	110.6°
C4	C5	H51	107.0°	109.3°
C4	C5	H52	108.0°	109.2°
C4	C10	C9	119.8°	120.1°
C4	C10	C11	119.8°	120.0°
C6	C5	H51	107.0°	109.3°
C6	C5	H52	108.0°	109.2°
C5	C6	H61	108.5°	109.6°
C5	C6	H62	108.9°	109.7°
H51	C5	H52	113.0°	109.2°
H61	C6	H62	110.8°	109.7°
C8	C7	H7	119.3°	119.4°
C7	C8	C9	121.6°	119.8°
C7	C8	H8	119.2°	120.1°
C9	C8	H8	119.2°	120.1°
C8	C9	C10	119.2°	119.4°
C8	C9	N14	117.6°	120.3°
C10	C9	N14	123.3°	120.3°
C9	C10	C11	120.4°	119.9°
C9	N14	S15	123.3°	120.0°
C9	N14	H14	105.1°	120.0°
C10	C11	O12	117.6°	120.0°
C10	C11	O13	121.4°	120.0°
O12	C11	O13	121.0°	120.0°
C11	O13	H13	109.5°	120.0°
S15	N14	H14	105.1°	120.0°
N14	S15	O16	105.3°	105.8°
N14	S15	O17	105.9°	105.8°
N14	S15	C18	107.9°	107.4°
O16	S15	O17	116.4°	125.4°
O16	S15	C18	108.3°	105.8°
O17	S15	C18	112.4°	105.7°
S15	C18	C19	124.6°	120.1°
S15	C18	C23	115.4°	120.0°
C19	C18	C23	120.0°	119.9°
C18	C19	C20	118.4°	119.8°
C18	C19	C25	122.8°	120.1°
C18	C23	C22	120.6°	120.1°
C18	C23	H23	119.7°	119.9°
C20	C19	C25	118.7°	120.1°
C19	C20	C21	120.1°	119.8°
C19	C20	H20	120.0°	120.1°
C19	C25	C26	125.4°	120.0°
C19	C25	H25	117.3°	120.0°
C21	C20	H20	120.0°	120.1°
C20	C21	C22	122.2°	120.1°
C20	C21	F24	118.6°	120.0°
C22	C21	F24	119.2°	119.9°
C21	C22	C23	118.6°	120.2°
C21	C22	H22	120.7°	119.9°
C23	C22	H22	120.7°	119.8°
C22	C23	H23	119.7°	119.9°
C26	C25	H25	117.3°	120.0°
C25	C26	C27	127.7°	120.0°
C25	C26	H26	116.2°	120.0°
C27	C26	H26	116.2°	120.0°
C26	C27	N28	114.1°	109.5°
C26	C27	H271	106.9°	109.5°
C26	C27	H272	107.9°	109.4°
N28	C27	H271	106.9°	109.4°
N28	C27	H272	107.9°	109.5°
C27	N28	C29	113.3°	106.7°
C27	N28	C30	112.3°	106.7°
H271	C27	H272	113.2°	109.5°
C29	N28	C30	109.6°	106.7°
N28	C29	H291	109.4°	109.5°
N28	C29	H292	109.5°	109.5°
N28	C29	H293	109.5°	109.5°
N28	C30	H301	109.5°	109.5°
N28	C30	H302	109.4°	109.5°
N28	C30	H303	109.5°	109.5°
H291	C29	H292	109.5°	109.4°
H291	C29	H293	109.5°	109.5°
H292	C29	H293	109.5°	109.5°
H301	C30	H302	109.5°	109.5°
H301	C30	H303	109.5°	109.5°
H302	C30	H303	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H11	118.7°	119.8°
C2	C1	C6	H12	120.0°	119.8°
C2	C1	H11	H12	119.2°	120.6°
C1	C2	C3	H21	117.7°	120.4°
C1	C2	C3	H22A	120.0°	120.3°
C1	C2	H21	H22A	118.6°	119.4°
C1	C2	C3	C4	8.6°	17.8°
C1	C2	C3	C7	171.5°	162.5°
C2	C1	C6	C5	59.8°	69.8°
C2	C1	C6	H61	179.1°	49.9°
C2	C1	C6	H62	60.2°	170.5°
C6	C1	H11	H12	119.2°	120.5°
C6	C1	C2	C3	38.2°	51.1°
C6	C1	C2	H21	79.5°	69.2°
C6	C1	C2	H22A	158.2°	171.4°
C1	C6	C5	C4	50.5°	50.9°
C1	C6	C5	H61	119.3°	119.7°
C1	C6	C5	H62	120.0°	119.8°
C1	C6	C5	H51	168.5°	171.2°
C1	C6	C5	H52	69.5°	69.3°
C1	C6	H61	H62	119.6°	120.6°
H11	C1	C2	C3	80.5°	170.9°
H11	C1	C2	H21	161.8°	50.5°
H11	C1	C2	H22A	39.5°	68.9°
H11	C1	C6	C5	58.9°	170.5°
H11	C1	C6	H61	60.3°	69.9°
H11	C1	C6	H62	178.9°	50.7°
H12	C1	C2	C3	158.2°	68.5°
H12	C1	C2	H21	40.5°	171.1°
H12	C1	C2	H22A	81.8°	51.7°
H12	C1	C6	C5	179.8°	50.0°
H12	C1	C6	H61	61.0°	169.7°
H12	C1	C6	H62	59.8°	69.8°
C3	C2	H21	H22A	118.6°	119.4°
C2	C3	C4	C7	179.9°	179.7°
C2	C3	C4	C5	0.1°	0.6°
C2	C3	C4	C10	179.9°	179.7°
C2	C3	C7	C8	179.7°	179.6°
C2	C3	C7	H7	0.3°	0.4°
H21	C2	C3	C4	109.1°	102.6°
H21	C2	C3	C7	70.8°	77.1°
H22A	C2	C3	C4	128.6°	138.0°
H22A	C2	C3	C7	51.5°	42.3°
C3	C4	C5	C10	180.0°	179.7°
C3	C4	C5	C6	20.9°	17.6°
C3	C4	C5	H51	139.0°	137.9°
C3	C4	C5	H52	99.1°	102.7°
C4	C3	C7	C8	0.2°	0.1°
C4	C3	C7	H7	179.8°	179.9°
C3	C4	C10	C9	0.4°	0.3°
C3	C4	C10	C11	179.4°	179.9°
C7	C3	C4	C5	179.8°	179.7°
C7	C3	C4	C10	0.2°	0.0°
C3	C7	C8	H7	180.0°	180.0°
C3	C7	C8	C9	0.4°	0.0°
C3	C7	C8	H8	179.6°	180.0°
C4	C5	C6	H51	118.0°	120.3°
C4	C5	C6	H52	120.0°	120.3°
C4	C5	H51	H52	118.8°	119.4°
C4	C5	C6	H61	169.8°	68.8°
C4	C5	C6	H62	69.5°	170.7°
C5	C4	C10	C9	179.6°	180.0°
C5	C4	C10	C11	0.6°	0.2°
C10	C4	C5	C6	159.1°	162.7°
C10	C4	C5	H51	41.0°	42.4°
C10	C4	C5	H52	80.9°	77.0°
C4	C10	C9	C8	0.2°	0.5°
C4	C10	C9	C11	179.9°	179.8°
C4	C10	C9	N14	179.5°	179.8°
C4	C10	C11	O12	132.7°	89.9°
C4	C10	C11	O13	49.0°	90.0°
C6	C5	H51	H52	118.8°	119.4°
C5	C6	H61	H62	119.5°	120.6°
H51	C5	C6	H61	72.2°	51.6°
H51	C5	C6	H62	48.5°	69.0°
H52	C5	C6	H61	49.8°	171.0°
H52	C5	C6	H62	170.5°	50.4°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.2°	0.3°
C7	C8	C9	N14	179.9°	179.9°
H7	C7	C8	C9	179.7°	179.9°
H7	C7	C8	H8	0.4°	0.1°
C8	C9	C10	N14	179.8°	179.8°
C8	C9	C10	C11	179.6°	179.7°
C8	C9	N14	S15	79.8°	31.4°
C8	C9	N14	H14	40.2°	148.7°
H8	C8	C9	C10	179.8°	179.7°
H8	C8	C9	N14	0.1°	0.1°
C9	C10	C11	O12	47.5°	90.3°
C9	C10	C11	O13	130.8°	89.8°
C10	C9	N14	S15	100.4°	148.8°
C10	C9	N14	H14	139.6°	31.1°
N14	C9	C10	C11	0.6°	0.0°
C9	N14	S15	H14	120.0°	179.9°
C9	N14	S15	O16	175.1°	44.6°
C9	N14	S15	O17	61.1°	179.4°
C9	N14	S15	C18	59.5°	68.0°
C10	C11	O12	O13	178.3°	179.9°
C10	C11	O13	H13	178.2°	180.0°
O12	C11	O13	H13	0.0°	0.1°
N14	S15	O16	O17	116.9°	123.2°
N14	S15	O16	C18	115.3°	113.7°
N14	S15	O17	C18	117.6°	113.7°
N14	S15	C18	C19	95.6°	63.6°
N14	S15	C18	C23	83.6°	117.0°
H14	N14	S15	O16	65.0°	135.4°
H14	N14	S15	O17	58.9°	0.5°
H14	N14	S15	C18	179.5°	112.0°
O16	S15	O17	C18	125.8°	123.1°
O16	S15	C18	C19	150.9°	176.2°
O16	S15	C18	C23	29.9°	4.3°
O17	S15	C18	C19	20.8°	49.0°
O17	S15	C18	C23	160.0°	130.4°
S15	C18	C19	C23	179.1°	179.4°
S15	C18	C19	C20	178.6°	180.0°
S15	C18	C19	C25	0.5°	0.3°
S15	C18	C23	C22	178.9°	180.0°
S15	C18	C23	H23	1.1°	0.2°
C18	C19	C20	C25	179.2°	179.7°
C18	C19	C20	C21	0.3°	0.4°
C18	C19	C20	H20	179.7°	179.7°
C19	C18	C23	C22	0.3°	0.6°
C19	C18	C23	H23	179.7°	179.7°
C18	C19	C25	C26	116.1°	139.0°
C18	C19	C25	H25	63.9°	41.1°
C23	C18	C19	C20	0.5°	0.6°
C23	C18	C19	C25	179.6°	179.8°
C18	C23	C22	C21	0.1°	0.3°
C18	C23	C22	H23	180.0°	179.8°
C18	C23	C22	H22	179.9°	179.8°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C22	0.1°	0.1°
C19	C20	C21	F24	179.7°	180.0°
C20	C19	C25	C26	64.7°	41.4°
C20	C19	C25	H25	115.3°	138.6°
C25	C19	C20	C21	179.5°	180.0°
C25	C19	C20	H20	0.5°	0.1°
C19	C25	C26	H25	180.0°	179.9°
C19	C25	C26	C27	0.2°	8.0°
C19	C25	C26	H26	179.8°	172.1°
C20	C21	C22	F24	179.8°	179.9°
C20	C21	C22	C23	0.3°	0.1°
C20	C21	C22	H22	179.7°	180.0°
H20	C20	C21	C22	179.9°	180.0°
H20	C20	C21	F24	0.3°	0.1°
C21	C22	C23	H22	180.0°	179.9°
C21	C22	C23	H23	179.9°	179.9°
F24	C21	C22	C23	179.5°	180.0°
F24	C21	C22	H22	0.5°	0.1°
H22	C22	C23	H23	0.1°	0.0°
C25	C26	C27	H26	180.0°	179.9°
C25	C26	C27	N28	123.9°	127.0°
C25	C26	C27	H271	118.1°	7.1°
C25	C26	C27	H272	3.9°	113.0°
H25	C25	C26	C27	179.8°	172.1°
H25	C25	C26	H26	0.2°	7.8°
C26	C27	N28	H271	117.9°	120.0°
C26	C27	N28	H272	120.0°	119.9°
C26	C27	H271	H272	118.7°	120.0°
C26	C27	N28	C29	70.4°	170.0°
C26	C27	N28	C30	54.5°	76.2°
H26	C26	C27	N28	56.1°	52.9°
H26	C26	C27	H271	61.9°	172.9°
H26	C26	C27	H272	176.1°	67.1°
N28	C27	H271	H272	118.7°	120.0°
C27	N28	C29	C30	126.3°	113.8°
C27	N28	C29	H291	163.4°	180.0°
C27	N28	C29	H292	43.5°	60.0°
C27	N28	C29	H293	76.6°	60.0°
C27	N28	C30	H301	130.7°	66.2°
C27	N28	C30	H302	10.7°	173.7°
C27	N28	C30	H303	109.3°	53.8°
H271	C27	N28	C29	171.7°	70.0°
H271	C27	N28	C30	63.4°	43.8°
H272	C27	N28	C29	49.6°	50.0°
H272	C27	N28	C30	174.5°	163.8°
N28	C29	H291	H292	120.0°	120.0°
N28	C29	H291	H293	120.0°	120.0°
N28	C29	H292	H293	120.0°	120.0°
C29	N28	C30	H301	3.8°	180.0°
C29	N28	C30	H302	116.2°	60.0°
C29	N28	C30	H303	123.8°	60.0°
C30	N28	C29	H291	70.2°	66.3°
C30	N28	C29	H292	169.8°	173.8°
C30	N28	C29	H293	49.8°	53.8°
N28	C30	H301	H302	120.0°	120.0°
N28	C30	H301	H303	120.0°	120.0°
N28	C30	H302	H303	120.0°	120.0°
H291	C29	H292	H293	120.0°	120.0°
H301	C30	H302	H303	120.0°	120.0°

Definition date:	2005-03-04
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1YW9