A75

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C1	C6	sing	1.53Å	1.54Å
C1	H11	sing	1.09Å	1.10Å
C1	H12A	sing	1.09Å	1.10Å
C2	C3	sing	1.51Å	1.53Å
C2	H21A	sing	1.09Å	1.10Å
C2	H22A	sing	1.09Å	1.10Å
C3	C4	sing	1.37Å	1.45Å	Aromatic
C3	C7	doub	1.39Å	1.42Å	Aromatic
C4	C5	sing	1.51Å	1.54Å
C4	C10	doub	1.40Å	1.43Å	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	1.41Å	Aromatic
C7	H7	sing	1.08Å	1.08Å
C8	C9	doub	1.39Å	1.40Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
C9	C10	sing	1.40Å	1.42Å	Aromatic
C9	N14	sing	1.39Å	1.47Å
C10	C11	sing	1.47Å	1.58Å
C11	O12	sing	1.35Å	1.34Å
C11	O13	doub	1.22Å	1.20Å
O12	H12	sing	0.97Å	0.95Å
N14	S15	sing	1.66Å	1.64Å
N14	H14	sing	0.97Å	1.00Å
S15	C16	sing	1.76Å	1.78Å
S15	O17	doub	1.42Å	1.45Å
S15	O18	doub	1.42Å	1.45Å
C16	C19	sing	1.38Å	1.46Å	Aromatic
C16	C23	doub	1.38Å	1.46Å	Aromatic
C19	C20	doub	1.38Å	1.45Å	Aromatic
C19	H19	sing	1.08Å	1.08Å
C20	C21	sing	1.38Å	1.45Å	Aromatic
C20	H20	sing	1.08Å	1.08Å
C21	C22	doub	1.38Å	1.46Å	Aromatic
C21	H21	sing	1.08Å	1.08Å
C22	C23	sing	1.38Å	1.45Å	Aromatic
C22	H22	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	112.8°	108.3°
C2	C1	H11	107.6°	109.7°
C2	C1	H12A	108.4°	109.7°
C1	C2	C3	113.6°	110.6°
C1	C2	H21A	107.2°	109.2°
C1	C2	H22A	108.1°	109.3°
C6	C1	H11	107.6°	109.7°
C6	C1	H12A	108.4°	109.7°
C1	C6	C5	113.7°	108.3°
C1	C6	H61	107.1°	109.7°
C1	C6	H62	108.1°	109.7°
H11	C1	H12A	112.2°	109.7°
C3	C2	H21A	107.2°	109.3°
C3	C2	H22A	108.1°	109.2°
C2	C3	C4	121.6°	122.5°
C2	C3	C7	119.1°	117.6°
H21A	C2	H22A	112.7°	109.2°
C4	C3	C7	119.2°	119.9°
C3	C4	C5	121.1°	122.7°
C3	C4	C10	118.4°	119.6°
C3	C7	C8	121.2°	121.0°
C3	C7	H7	119.4°	119.5°
C5	C4	C10	120.5°	117.7°
C4	C5	C6	115.1°	110.6°
C4	C5	H51	106.3°	109.2°
C4	C5	H52	107.6°	109.2°
C4	C10	C9	120.6°	120.1°
C4	C10	C11	120.6°	119.9°
C6	C5	H51	106.4°	109.3°
C6	C5	H52	107.6°	109.3°
C5	C6	H61	107.1°	109.7°
C5	C6	H62	108.1°	109.7°
H51	C5	H52	114.0°	109.2°
H61	C6	H62	112.9°	109.7°
C8	C7	H7	119.4°	119.5°
C7	C8	C9	120.1°	119.9°
C7	C8	H8	120.0°	120.1°
C9	C8	H8	120.0°	120.1°
C8	C9	C10	120.5°	119.4°
C8	C9	N14	117.1°	120.3°
C10	C9	N14	122.4°	120.3°
C9	C10	C11	118.8°	119.9°
C9	N14	S15	129.3°	120.0°
C9	N14	H14	103.3°	120.0°
C10	C11	O12	117.0°	120.0°
C10	C11	O13	121.1°	120.0°
O12	C11	O13	121.9°	120.0°
C11	O12	H12	109.5°	120.1°
S15	N14	H14	103.3°	120.0°
N14	S15	C16	106.4°	107.4°
N14	S15	O17	106.7°	105.8°
N14	S15	O18	107.5°	105.7°
C16	S15	O17	108.5°	105.8°
C16	S15	O18	109.1°	105.7°
S15	C16	C19	120.4°	120.0°
S15	C16	C23	119.4°	120.0°
O17	S15	O18	118.1°	125.4°
C19	C16	C23	120.2°	120.0°
C16	C19	C20	119.7°	120.0°
C16	C19	H19	120.1°	120.0°
C16	C23	C22	119.8°	120.0°
C16	C23	H23	120.1°	120.0°
C20	C19	H19	120.2°	120.0°
C19	C20	C21	120.1°	120.0°
C19	C20	H20	120.0°	120.0°
C21	C20	H20	120.0°	120.0°
C20	C21	C22	120.0°	120.0°
C20	C21	H21	120.0°	120.0°
C22	C21	H21	120.0°	120.0°
C21	C22	C23	120.2°	120.0°
C21	C22	H22	119.9°	120.0°
C23	C22	H22	119.9°	120.0°
C22	C23	H23	120.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H11	118.5°	119.7°
C2	C1	C6	H12A	120.0°	119.7°
C2	C1	H11	H12A	119.1°	120.5°
C1	C2	C3	H21A	118.2°	120.3°
C1	C2	C3	H22A	120.0°	120.3°
C1	C2	H21A	H22A	118.9°	119.5°
C1	C2	C3	C4	18.6°	17.7°
C1	C2	C3	C7	161.3°	162.4°
C2	C1	C6	C5	55.0°	69.8°
C2	C1	C6	H61	173.1°	170.5°
C2	C1	C6	H62	65.0°	49.9°
C6	C1	H11	H12A	119.1°	120.6°
C6	C1	C2	C3	45.5°	51.1°
C6	C1	C2	H21A	72.7°	171.4°
C6	C1	C2	H22A	165.5°	69.2°
C1	C6	C5	C4	35.5°	51.0°
C1	C6	C5	H61	118.1°	119.7°
C1	C6	C5	H62	120.0°	119.8°
C1	C6	C5	H51	153.0°	69.2°
C1	C6	C5	H52	84.5°	171.3°
C1	C6	H61	H62	118.8°	120.6°
H11	C1	C2	C3	73.0°	68.6°
H11	C1	C2	H21A	168.8°	51.7°
H11	C1	C2	H22A	47.0°	171.1°
H11	C1	C6	C5	63.5°	49.9°
H11	C1	C6	H61	54.6°	69.7°
H11	C1	C6	H62	176.5°	169.7°
H12A	C1	C2	C3	165.5°	170.8°
H12A	C1	C2	H21A	47.4°	68.9°
H12A	C1	C2	H22A	74.5°	50.5°
H12A	C1	C6	C5	175.0°	170.5°
H12A	C1	C6	H61	66.8°	50.9°
H12A	C1	C6	H62	55.0°	69.7°
C3	C2	H21A	H22A	118.9°	119.4°
C2	C3	C4	C7	179.9°	179.9°
C2	C3	C4	C5	0.1°	0.5°
C2	C3	C4	C10	179.9°	179.7°
C2	C3	C7	C8	180.0°	179.8°
C2	C3	C7	H7	0.0°	0.3°
H21A	C2	C3	C4	99.5°	138.0°
H21A	C2	C3	C7	80.5°	42.1°
H22A	C2	C3	C4	138.6°	102.6°
H22A	C2	C3	C7	41.3°	77.3°
C3	C4	C5	C10	180.0°	179.8°
C3	C4	C5	C6	8.4°	17.6°
C3	C4	C5	H51	125.8°	102.7°
C3	C4	C5	H52	111.6°	137.9°
C4	C3	C7	C8	0.1°	0.2°
C4	C3	C7	H7	179.9°	179.8°
C3	C4	C10	C9	0.0°	0.2°
C3	C4	C10	C11	179.7°	179.9°
C7	C3	C4	C5	180.0°	179.6°
C7	C3	C4	C10	0.0°	0.3°
C3	C7	C8	H7	180.0°	180.0°
C3	C7	C8	C9	0.2°	0.4°
C3	C7	C8	H8	179.8°	179.9°
C4	C5	C6	H51	117.5°	120.2°
C4	C5	C6	H52	120.0°	120.3°
C4	C5	H51	H52	118.4°	119.4°
C4	C5	C6	H61	153.6°	170.7°
C4	C5	C6	H62	84.5°	68.8°
C5	C4	C10	C9	180.0°	180.0°
C5	C4	C10	C11	0.3°	0.3°
C10	C4	C5	C6	171.6°	162.6°
C10	C4	C5	H51	54.1°	77.1°
C10	C4	C5	H52	68.4°	42.3°
C4	C10	C9	C8	0.0°	0.7°
C4	C10	C9	C11	179.8°	179.7°
C4	C10	C9	N14	179.9°	180.0°
C4	C10	C11	O12	114.8°	90.0°
C4	C10	C11	O13	66.1°	89.9°
C6	C5	H51	H52	118.4°	119.5°
C5	C6	H61	H62	118.8°	120.6°
H51	C5	C6	H61	88.9°	50.4°
H51	C5	C6	H62	33.0°	171.0°
H52	C5	C6	H61	33.7°	69.1°
H52	C5	C6	H62	155.5°	51.5°
C7	C8	C9	H8	180.0°	179.6°
C7	C8	C9	C10	0.1°	0.8°
C7	C8	C9	N14	180.0°	179.9°
H7	C7	C8	C9	179.8°	179.6°
H7	C7	C8	H8	0.2°	0.1°
C8	C9	C10	N14	179.9°	179.3°
C8	C9	C10	C11	179.8°	179.6°
C8	C9	N14	S15	74.7°	35.7°
C8	C9	N14	H14	45.3°	144.4°
H8	C8	C9	C10	179.9°	179.6°
H8	C8	C9	N14	0.0°	0.3°
C9	C10	C11	O12	65.5°	89.7°
C9	C10	C11	O13	113.6°	90.3°
C10	C9	N14	S15	105.4°	144.9°
C10	C9	N14	H14	134.6°	34.9°
N14	C9	C10	C11	0.3°	0.2°
C9	N14	S15	H14	120.0°	179.9°
C9	N14	S15	C16	64.4°	59.7°
C9	N14	S15	O17	179.9°	172.3°
C9	N14	S15	O18	52.3°	52.9°
C10	C11	O12	O13	179.1°	179.9°
C10	C11	O12	H12	179.1°	180.0°
O13	C11	O12	H12	0.0°	0.1°
N14	S15	C16	O17	114.4°	112.7°
N14	S15	C16	O18	115.6°	112.6°
N14	S15	O17	O18	121.1°	123.1°
N14	S15	C16	C19	90.8°	90.2°
N14	S15	C16	C23	89.3°	90.0°
H14	N14	S15	C16	175.6°	120.2°
H14	N14	S15	O17	59.9°	7.5°
H14	N14	S15	O18	67.7°	127.2°
C16	S15	O17	O18	124.7°	123.1°
S15	C16	C19	C23	179.9°	179.8°
S15	C16	C19	C20	179.8°	179.8°
S15	C16	C19	H19	0.2°	0.1°
S15	C16	C23	C22	179.9°	180.0°
S15	C16	C23	H23	0.1°	0.0°
O17	S15	C16	C19	154.7°	157.2°
O17	S15	C16	C23	25.1°	22.7°
O18	S15	C16	C19	24.8°	22.4°
O18	S15	C16	C23	155.0°	157.4°
C16	C19	C20	H19	180.0°	179.6°
C16	C19	C20	C21	0.1°	0.4°
C16	C19	C20	H20	179.9°	179.7°
C19	C16	C23	C22	0.0°	0.2°
C19	C16	C23	H23	180.0°	179.8°
C23	C16	C19	C20	0.0°	0.4°
C23	C16	C19	H19	180.0°	179.9°
C16	C23	C22	C21	0.0°	0.0°
C16	C23	C22	H23	180.0°	180.0°
C16	C23	C22	H22	180.0°	180.0°
C19	C20	C21	H20	180.0°	179.9°
C19	C20	C21	C22	0.1°	0.2°
C19	C20	C21	H21	179.9°	179.9°
H19	C19	C20	C21	179.9°	180.0°
H19	C19	C20	H20	0.1°	0.1°
C20	C21	C22	H21	180.0°	180.0°
C20	C21	C22	C23	0.1°	0.0°
C20	C21	C22	H22	180.0°	180.0°
H20	C20	C21	C22	179.9°	180.0°
H20	C20	C21	H21	0.1°	0.0°
C21	C22	C23	H22	180.0°	180.0°
C21	C22	C23	H23	180.0°	180.0°
H21	C21	C22	C23	179.9°	180.0°
H21	C21	C22	H22	0.1°	0.0°
H22	C22	C23	H23	0.0°	0.0°

Definition date:	2005-03-04
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1YW8