4JW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	C20	doub	1.38Å	1.38Å	Aromatic
C18	C15	sing	1.38Å	1.38Å	Aromatic
C20	C19	sing	1.38Å	1.38Å	Aromatic
C15	C10	doub	1.39Å	1.37Å	Aromatic
C19	C14	doub	1.38Å	1.38Å	Aromatic
C10	C14	sing	1.39Å	1.39Å	Aromatic
C10	N4	sing	1.40Å	1.42Å
C11	N4	sing	1.47Å	1.46Å
N4	C1	sing	1.35Å	1.40Å
C7	O5	sing	1.43Å	1.42Å
C7	C2	sing	1.54Å	1.52Å
O5	C8	sing	1.36Å	1.37Å
C2	C1	sing	1.51Å	1.51Å
C2	O3	sing	1.43Å	1.43Å
C1	O9	doub	1.21Å	1.24Å
C8	C13	doub	1.39Å	1.39Å	Aromatic
C8	C6	sing	1.39Å	1.39Å	Aromatic
O3	C6	sing	1.36Å	1.40Å
C13	C17	sing	1.38Å	1.37Å	Aromatic
C6	C12	doub	1.39Å	1.38Å	Aromatic
C17	C16	doub	1.38Å	1.39Å	Aromatic
C12	C16	sing	1.38Å	1.38Å	Aromatic
C20	H1	sing	1.08Å	1.08Å
C18	H2	sing	1.08Å	1.08Å
C19	H3	sing	1.08Å	1.08Å
C17	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
C14	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C7	H10	sing	1.09Å	1.10Å
C7	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C18	C15	120.7°	120.1°
C18	C20	C19	121.0°	120.1°
C18	C20	H1	119.5°	120.0°
C20	C18	H2	119.6°	119.9°
C18	C15	C10	118.9°	119.9°
C15	C18	H2	119.7°	120.0°
C18	C15	H6	120.5°	120.0°
C20	C19	C14	117.8°	120.1°
C19	C20	H1	119.5°	119.9°
C20	C19	H3	121.1°	119.9°
C15	C10	C14	120.3°	119.9°
C15	C10	N4	118.0°	120.1°
C10	C15	H6	120.6°	120.1°
C19	C14	C10	121.2°	119.9°
C14	C19	H3	121.1°	120.0°
C19	C14	H7	119.4°	120.0°
C14	C10	N4	121.7°	120.1°
C10	C14	H7	119.4°	120.0°
C10	N4	C11	116.6°	120.0°
C10	N4	C1	124.0°	120.0°
C11	N4	C1	119.1°	120.0°
N4	C11	H13	109.5°	109.4°
N4	C11	H14	109.4°	109.4°
N4	C11	H15	109.5°	109.4°
N4	C1	C2	113.8°	120.0°
N4	C1	O9	125.6°	120.0°
O5	C7	C2	110.9°	108.2°
C7	O5	C8	109.6°	116.7°
O5	C7	H10	109.1°	109.7°
O5	C7	H11	109.1°	109.7°
C7	C2	C1	109.6°	109.7°
C7	C2	O3	109.4°	108.0°
C2	C7	H10	109.1°	109.7°
C2	C7	H11	109.1°	109.8°
C7	C2	H12	110.2°	109.7°
O5	C8	C13	118.0°	119.4°
O5	C8	C6	119.9°	120.7°
C1	C2	O3	105.7°	109.6°
C2	C1	O9	120.6°	120.0°
C1	C2	H12	110.3°	109.7°
C2	O3	C6	115.1°	116.7°
O3	C2	H12	111.6°	110.1°
C13	C8	C6	122.1°	119.9°
C8	C13	C17	118.6°	120.1°
C8	C13	H8	120.7°	120.0°
C8	C6	O3	123.5°	120.8°
C8	C6	C12	118.6°	119.8°
O3	C6	C12	117.8°	119.4°
C13	C17	C16	119.8°	120.1°
C13	C17	H4	120.1°	120.0°
C17	C13	H8	120.7°	119.9°
C6	C12	C16	119.6°	120.0°
C6	C12	H9	120.2°	120.0°
C17	C16	C12	121.1°	120.2°
C16	C17	H4	120.1°	119.9°
C17	C16	H5	119.4°	119.9°
C12	C16	H5	119.5°	119.9°
C16	C12	H9	120.2°	120.0°
H10	C7	H11	109.5°	109.8°
H13	C11	H14	109.5°	109.5°
H13	C11	H15	109.5°	109.5°
H14	C11	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C18	C15	H2	180.0°	180.0°
C18	C20	C19	H1	180.0°	179.7°
C20	C18	C15	C10	0.7°	0.0°
C18	C20	C19	C14	1.4°	0.2°
C18	C20	C19	H3	178.6°	179.7°
C20	C18	C15	H6	179.3°	180.0°
C15	C18	C20	C19	1.5°	0.0°
C18	C15	C10	H6	180.0°	180.0°
C18	C15	C10	C14	0.3°	0.3°
C18	C15	C10	N4	179.7°	180.0°
C15	C18	C20	H1	178.5°	179.7°
C20	C19	C14	H3	180.0°	179.9°
C20	C19	C14	C10	0.5°	0.5°
C19	C20	C18	H2	178.5°	179.9°
C20	C19	C14	H7	179.5°	180.0°
C15	C10	C14	C19	0.3°	0.5°
C15	C10	C14	N4	179.4°	179.7°
C15	C10	N4	C11	79.4°	7.4°
C15	C10	N4	C1	106.3°	172.6°
C10	C15	C18	H2	179.4°	180.0°
C15	C10	C14	H7	179.7°	180.0°
C19	C14	C10	H7	180.0°	179.5°
C19	C14	C10	N4	179.8°	179.8°
C14	C19	C20	H1	178.6°	180.0°
C14	C10	N4	C11	101.1°	172.3°
C14	C10	N4	C1	73.2°	7.7°
C10	C14	C19	H3	179.5°	179.5°
C14	C10	C15	H6	179.7°	179.7°
C10	N4	C11	C1	174.6°	180.0°
C10	N4	C1	C2	17.9°	175.8°
C10	N4	C1	O9	163.6°	4.3°
N4	C10	C15	H6	0.3°	0.0°
N4	C10	C14	H7	0.2°	0.3°
C10	N4	C11	H13	180.0°	84.8°
C10	N4	C11	H14	60.0°	155.2°
C10	N4	C11	H15	60.0°	35.2°
C11	N4	C1	C2	167.9°	4.2°
C11	N4	C1	O9	10.5°	175.8°
N4	C11	H13	H14	120.0°	119.9°
N4	C11	H13	H15	120.0°	120.0°
N4	C11	H14	H15	120.0°	119.9°
N4	C1	C2	C7	80.7°	74.6°
N4	C1	C2	O9	178.5°	180.0°
N4	C1	C2	O3	161.5°	167.0°
N4	C1	C2	H12	40.7°	46.1°
C1	N4	C11	H13	5.4°	95.1°
C1	N4	C11	H14	114.6°	24.9°
C1	N4	C11	H15	125.4°	144.8°
O5	C7	C2	H10	120.2°	119.7°
O5	C7	C2	H11	120.2°	119.7°
O5	C7	C2	C1	54.4°	179.4°
O5	C7	C2	O3	61.0°	60.0°
C7	O5	C8	C13	151.0°	162.8°
C7	O5	C8	C6	29.5°	16.9°
O5	C7	H10	H11	119.4°	120.6°
O5	C7	C2	H12	175.9°	60.0°
C2	C7	O5	C8	60.4°	46.2°
C7	C2	C1	O3	117.8°	118.4°
C7	C2	C1	H12	121.5°	120.6°
C7	C2	O3	H12	122.2°	119.8°
C7	C2	C1	O9	97.8°	105.4°
C7	C2	O3	C6	28.6°	46.6°
C2	C7	H10	H11	119.4°	120.6°
O5	C8	C13	C6	179.5°	179.7°
O5	C8	C6	O3	1.6°	0.1°
O5	C8	C13	C17	179.5°	179.7°
O5	C8	C6	C12	179.6°	179.3°
O5	C8	C13	H8	0.5°	0.4°
C8	O5	C7	H10	59.8°	73.4°
C8	O5	C7	H11	179.4°	165.9°
C1	C2	O3	H12	119.9°	120.8°
C1	C2	O3	C6	89.3°	166.1°
C1	C2	C7	H10	174.6°	59.7°
C1	C2	C7	H11	65.8°	60.9°
O3	C2	C1	O9	20.0°	13.0°
C2	O3	C6	C8	0.9°	17.4°
C2	O3	C6	C12	179.6°	162.0°
O3	C2	C7	H10	59.2°	59.6°
O3	C2	C7	H11	178.8°	179.7°
O9	C1	C2	H12	140.7°	134.0°
C13	C8	C6	O3	177.9°	179.7°
C8	C13	C17	H8	180.0°	179.9°
C13	C8	C6	C12	0.9°	0.9°
C8	C13	C17	C16	0.0°	0.1°
C8	C13	C17	H4	180.0°	179.8°
C8	C6	O3	C12	178.8°	179.4°
C6	C8	C13	C17	1.0°	0.5°
C8	C6	C12	C16	0.2°	0.7°
C6	C8	C13	H8	179.0°	179.3°
C8	C6	C12	H9	179.7°	179.4°
O3	C6	C12	C16	179.1°	179.9°
O3	C6	C12	H9	0.9°	0.0°
C6	O3	C2	H12	150.9°	73.2°
C13	C17	C16	H4	180.0°	179.7°
C13	C17	C16	C12	1.1°	0.4°
C13	C17	C16	H5	178.9°	179.6°
C6	C12	C16	C17	1.2°	0.0°
C6	C12	C16	H9	180.0°	180.0°
C6	C12	C16	H5	178.8°	180.0°
C17	C16	C12	H5	180.0°	180.0°
C16	C17	C13	H8	180.0°	180.0°
C17	C16	C12	H9	178.8°	180.0°
C12	C16	C17	H4	178.9°	180.0°
H1	C20	C18	H2	1.5°	0.3°
H1	C20	C19	H3	1.4°	0.0°
H2	C18	C15	H6	0.7°	0.0°
H3	C19	C14	H7	0.5°	0.1°
H4	C17	C16	H5	1.1°	0.0°
H4	C17	C13	H8	0.0°	0.3°
H5	C16	C12	H9	1.3°	0.0°
H10	C7	C2	H12	63.9°	179.6°
H11	C7	C2	H12	55.7°	59.7°
H13	C11	H14	H15	120.0°	120.1°

Release date:	2015-09-16
Definition date:	2015-03-24
Last modified:	2015-09-11
Release status:	REL
Processing site:	RCSB
Derived from:	4YV0