1W4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O28	C17	sing	1.36Å	1.35Å
C27	C18	sing	1.51Å	1.51Å
C17	C18	doub	1.39Å	1.38Å	Aromatic
C17	C16	sing	1.39Å	1.39Å	Aromatic
C26	C16	sing	1.51Å	1.51Å
C18	C19	sing	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C19	C14	doub	1.40Å	1.39Å	Aromatic
C15	C14	sing	1.40Å	1.39Å	Aromatic
C14	C13	sing	1.47Å	1.48Å
C13	C12	doub	1.34Å	1.33Å
C12	C7	sing	1.47Å	1.48Å
C7	C6	doub	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
C8	C3	doub	1.39Å	1.39Å	Aromatic
C5	N9	sing	1.40Å	1.40Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C3	C4	sing	1.40Å	1.39Å	Aromatic
C3	C1	sing	1.48Å	1.50Å
C10	N9	sing	1.47Å	1.46Å
N9	C11	sing	1.47Å	1.45Å
C1	O2	doub	1.22Å	1.22Å
C1	S1	sing	1.76Å	1.33Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
C12	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.08Å	1.08Å
C26	H14	sing	1.09Å	1.10Å
C26	H15	sing	1.09Å	1.10Å
C26	H16	sing	1.09Å	1.10Å
C27	H17	sing	1.09Å	1.10Å
C27	H18	sing	1.09Å	1.10Å
C27	H19	sing	1.09Å	1.10Å
O28	H20	sing	0.97Å	0.95Å
S1	C2	sing	1.76Å	3.15Å
C2	C9	sing	1.39Å	0.00Å	Aromatic
C9	C20	doub	1.38Å	0.00Å	Aromatic
C20	C21	sing	1.38Å	0.00Å	Aromatic
C21	C22	doub	1.38Å	0.00Å	Aromatic
C22	C23	sing	1.38Å	0.00Å	Aromatic
C23	C2	doub	1.39Å	0.00Å	Aromatic
C21	F1	sing	1.35Å	0.00Å
C9	H21	sing	1.08Å	0.00Å
C20	H22	sing	1.08Å	0.00Å
C22	H23	sing	1.08Å	0.00Å
C23	H24	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O28	C17	C18	112.9°	119.9°
O28	C17	C16	126.8°	119.9°
C17	O28	H20	109.5°	114.0°
C27	C18	C17	120.0°	120.0°
C27	C18	C19	120.0°	119.9°
C18	C27	H17	109.5°	109.5°
C18	C27	H18	109.5°	109.5°
C18	C27	H19	109.5°	109.4°
C18	C17	C16	120.2°	120.2°
C17	C18	C19	120.0°	120.1°
C17	C16	C26	120.2°	119.9°
C17	C16	C15	119.8°	120.2°
C26	C16	C15	119.9°	119.9°
C16	C26	H14	109.5°	109.5°
C16	C26	H15	109.5°	109.5°
C16	C26	H16	109.5°	109.5°
C18	C19	C14	119.9°	119.9°
C18	C19	H13	120.0°	120.0°
C16	C15	C14	119.9°	119.9°
C16	C15	H12	120.0°	120.1°
C19	C14	C15	119.9°	119.8°
C19	C14	C13	120.1°	120.1°
C14	C19	H13	120.0°	120.0°
C15	C14	C13	120.0°	120.1°
C14	C15	H12	120.1°	120.1°
C14	C13	C12	120.0°	120.0°
C14	C13	H11	120.0°	120.0°
C13	C12	C7	120.0°	120.0°
C13	C12	H10	120.0°	119.9°
C12	C13	H11	120.0°	119.9°
C12	C7	C6	120.0°	120.0°
C12	C7	C8	120.0°	120.1°
C7	C12	H10	120.0°	120.0°
C6	C7	C8	120.0°	119.9°
C7	C6	C5	120.1°	120.0°
C7	C6	H2	120.0°	120.0°
C7	C8	C3	120.0°	119.8°
C7	C8	H3	120.0°	120.1°
C6	C5	N9	120.0°	119.9°
C6	C5	C4	120.0°	120.2°
C5	C6	H2	120.0°	120.0°
C8	C3	C4	120.0°	119.9°
C8	C3	C1	120.0°	120.0°
C3	C8	H3	120.0°	120.1°
N9	C5	C4	120.0°	119.9°
C5	N9	C10	120.0°	120.0°
C5	N9	C11	120.0°	120.0°
C5	C4	C3	119.9°	120.1°
C5	C4	H1	120.0°	120.0°
C4	C3	C1	120.0°	120.1°
C3	C4	H1	120.0°	119.9°
C3	C1	O2	119.3°	120.0°
C3	C1	S1	118.8°	120.0°
C10	N9	C11	120.0°	120.0°
N9	C10	H4	109.5°	109.5°
N9	C10	H5	109.5°	109.5°
N9	C10	H6	109.5°	109.5°
N9	C11	H7	109.5°	109.4°
N9	C11	H8	109.4°	109.5°
N9	C11	H9	109.5°	109.5°
O2	C1	S1	121.9°	120.0°
C1	S1	C2	57.6°	100.0°
H4	C10	H5	109.5°	109.4°
H4	C10	H6	109.4°	109.5°
H5	C10	H6	109.5°	109.5°
H7	C11	H8	109.4°	109.5°
H7	C11	H9	109.5°	109.4°
H8	C11	H9	109.5°	109.5°
H14	C26	H15	109.4°	109.5°
H14	C26	H16	109.5°	109.4°
H15	C26	H16	109.5°	109.5°
H17	C27	H18	109.5°	109.5°
H17	C27	H19	109.5°	109.4°
H18	C27	H19	109.4°	109.5°
S1	C2	C9	90.0°	120.1°
S1	C2	C23	90.0°	120.1°
C2	C9	C20	90.0°	119.9°
C9	C2	C23	90.0°	119.9°
C2	C9	H21	90.0°	120.0°
C9	C20	C21	90.0°	120.1°
C20	C9	H21	90.0°	120.1°
C9	C20	H22	90.0°	120.0°
C20	C21	C22	90.0°	120.1°
C20	C21	F1	90.0°	120.0°
C21	C20	H22	90.0°	120.0°
C21	C22	C23	90.0°	120.0°
C22	C21	F1	90.0°	119.9°
C21	C22	H23	90.0°	120.0°
C22	C23	C2	90.0°	120.0°
C23	C22	H23	90.0°	120.0°
C22	C23	H24	90.0°	120.1°
C2	C23	H24	90.0°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O28	C17	C18	C27	0.8°	0.3°
O28	C17	C18	C16	176.3°	179.7°
O28	C17	C16	C26	1.4°	0.3°
O28	C17	C18	C19	177.9°	180.0°
O28	C17	C16	C15	178.5°	179.7°
C27	C18	C17	C19	177.2°	179.7°
C27	C18	C17	C16	177.1°	180.0°
C27	C18	C19	C14	180.0°	179.7°
C27	C18	C19	H13	0.0°	0.3°
C18	C27	H17	H18	120.0°	120.1°
C18	C27	H17	H19	120.0°	119.9°
C18	C27	H18	H19	120.0°	120.0°
C18	C17	C16	C26	177.2°	180.0°
C18	C17	C16	C15	5.8°	0.0°
C17	C18	C19	C14	2.8°	0.6°
C17	C18	C19	H13	177.2°	180.0°
C17	C18	C27	H17	91.4°	89.9°
C17	C18	C27	H18	148.6°	150.0°
C17	C18	C27	H19	28.6°	30.0°
C18	C17	O28	H20	180.0°	90.0°
C17	C16	C26	C15	177.1°	180.0°
C16	C17	C18	C19	5.7°	0.3°
C17	C16	C15	C14	2.9°	0.0°
C17	C16	C15	H12	177.2°	180.0°
C17	C16	C26	H14	88.5°	90.1°
C17	C16	C26	H15	151.5°	30.0°
C17	C16	C26	H16	31.4°	150.0°
C16	C17	O28	H20	3.9°	89.7°
C26	C16	C15	C14	180.0°	180.0°
C26	C16	C15	H12	0.1°	0.0°
C16	C26	H14	H15	120.0°	120.0°
C16	C26	H14	H16	120.0°	120.0°
C16	C26	H15	H16	120.0°	120.0°
C18	C19	C14	H13	180.0°	179.4°
C18	C19	C14	C15	0.1°	0.6°
C18	C19	C14	C13	180.0°	179.7°
C19	C18	C27	H17	91.4°	89.8°
C19	C18	C27	H18	28.6°	30.3°
C19	C18	C27	H19	148.6°	150.3°
C16	C15	C14	C19	0.0°	0.3°
C16	C15	C14	H12	180.0°	180.0°
C16	C15	C14	C13	180.0°	179.9°
C15	C16	C26	H14	88.5°	90.0°
C15	C16	C26	H15	31.4°	150.0°
C15	C16	C26	H16	151.5°	30.0°
C19	C14	C15	C13	179.9°	179.7°
C19	C14	C13	C12	177.2°	0.3°
C19	C14	C13	H11	2.8°	179.7°
C19	C14	C15	H12	179.9°	179.8°
C15	C14	C13	C12	2.9°	180.0°
C15	C14	C13	H11	177.1°	0.0°
C15	C14	C19	H13	179.9°	180.0°
C14	C13	C12	H11	180.0°	180.0°
C14	C13	C12	C7	180.0°	180.0°
C14	C13	C12	H10	0.0°	0.0°
C13	C14	C15	H12	0.0°	0.1°
C13	C14	C19	H13	0.0°	0.3°
C13	C12	C7	H10	180.0°	180.0°
C13	C12	C7	C6	31.0°	180.0°
C13	C12	C7	C8	149.0°	0.3°
C12	C7	C6	C8	180.0°	179.7°
C12	C7	C6	C5	180.0°	180.0°
C12	C7	C8	C3	180.0°	179.8°
C12	C7	C6	H2	0.0°	0.0°
C12	C7	C8	H3	0.0°	0.2°
C7	C12	C13	H11	0.0°	0.0°
C7	C6	C5	H2	180.0°	180.0°
C6	C7	C8	C3	0.0°	0.5°
C7	C6	C5	N9	180.0°	179.9°
C7	C6	C5	C4	0.0°	0.0°
C6	C7	C8	H3	180.0°	179.9°
C6	C7	C12	H10	149.0°	0.0°
C8	C7	C6	C5	0.0°	0.3°
C7	C8	C3	H3	180.0°	179.5°
C7	C8	C3	C4	0.0°	0.5°
C7	C8	C3	C1	180.0°	179.8°
C8	C7	C6	H2	180.0°	179.7°
C8	C7	C12	H10	31.0°	179.7°
C6	C5	N9	C4	179.9°	179.9°
C6	C5	C4	C3	0.1°	0.1°
C6	C5	N9	C10	64.0°	0.0°
C6	C5	N9	C11	116.0°	179.9°
C6	C5	C4	H1	179.9°	180.0°
C8	C3	C4	C5	0.1°	0.2°
C8	C3	C4	C1	180.0°	179.8°
C8	C3	C1	O2	77.6°	179.8°
C8	C3	C1	S1	102.4°	0.0°
C8	C3	C4	H1	179.9°	179.8°
N9	C5	C4	C3	180.0°	180.0°
C5	N9	C10	C11	180.0°	180.0°
N9	C5	C4	H1	0.0°	0.0°
N9	C5	C6	H2	0.0°	0.0°
C5	N9	C10	H4	180.0°	90.0°
C5	N9	C10	H5	60.0°	150.0°
C5	N9	C10	H6	60.0°	30.0°
C5	N9	C11	H7	180.0°	60.0°
C5	N9	C11	H8	60.0°	180.0°
C5	N9	C11	H9	60.0°	60.0°
C5	C4	C3	H1	180.0°	180.0°
C5	C4	C3	C1	180.0°	180.0°
C4	C5	N9	C10	116.1°	180.0°
C4	C5	N9	C11	63.9°	0.0°
C4	C5	C6	H2	180.0°	180.0°
C4	C3	C1	O2	102.4°	0.0°
C4	C3	C1	S1	77.7°	179.7°
C4	C3	C8	H3	180.0°	180.0°
C3	C1	O2	S1	179.9°	179.7°
C1	C3	C4	H1	0.1°	0.0°
C1	C3	C8	H3	0.0°	0.2°
C3	C1	S1	C2	41.2°	174.6°
N9	C10	H4	H5	120.0°	120.0°
N9	C10	H4	H6	120.0°	120.0°
N9	C10	H5	H6	120.0°	120.0°
C10	N9	C11	H7	0.0°	120.1°
C10	N9	C11	H8	120.0°	0.0°
C10	N9	C11	H9	120.0°	120.0°
C11	N9	C10	H4	0.0°	90.0°
C11	N9	C10	H5	120.0°	30.0°
C11	N9	C10	H6	120.0°	150.1°
N9	C11	H7	H8	120.0°	120.0°
N9	C11	H7	H9	120.0°	119.9°
N9	C11	H8	H9	120.0°	120.0°
O2	C1	S1	C2	138.9°	5.1°
C1	S1	C2	C9	90.0°	94.9°
C1	S1	C2	C23	90.0°	85.4°
H4	C10	H5	H6	119.9°	120.0°
H7	C11	H8	H9	120.0°	120.0°
H10	C12	C13	H11	180.0°	NaN°
H14	C26	H15	H16	120.0°	119.9°
H17	C27	H18	H19	120.0°	120.0°
S1	C2	C9	C23	90.0°	179.7°
S1	C2	C9	C20	90.0°	180.0°
S1	C2	C23	C22	90.0°	179.8°
S1	C2	C9	H21	90.0°	0.1°
S1	C2	C23	H24	90.0°	0.3°
C2	C9	C20	H21	90.0°	180.0°
C2	C9	C20	C21	90.0°	0.0°
C9	C2	C23	C22	90.0°	0.5°
C2	C9	C20	H22	90.0°	180.0°
C9	C2	C23	H24	90.0°	180.0°
C9	C20	C21	H22	90.0°	180.0°
C9	C20	C21	C22	90.0°	0.0°
C20	C9	C2	C23	90.0°	0.2°
C9	C20	C21	F1	90.0°	180.0°
C20	C21	C22	F1	90.0°	180.0°
C20	C21	C22	C23	90.0°	0.3°
C21	C20	C9	H21	90.0°	180.0°
C20	C21	C22	H23	90.0°	179.9°
C21	C22	C23	H23	90.0°	179.8°
C21	C22	C23	C2	90.0°	0.5°
C22	C21	C20	H22	90.0°	180.0°
C21	C22	C23	H24	90.0°	180.0°
C22	C23	C2	H24	90.0°	179.5°
C23	C22	C21	F1	90.0°	179.7°
C23	C2	C9	H21	90.0°	179.8°
C2	C23	C22	H23	90.0°	179.7°
F1	C21	C20	H22	90.0°	0.0°
F1	C21	C22	H23	90.0°	0.0°
H21	C9	C20	H22	90.0°	0.0°
H23	C22	C23	H24	90.0°	0.2°

Release date:	2013-10-02
Definition date:	2013-06-27
Last modified:	2013-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	4L1S