WDX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	sing	1.53Å	1.51Å
C6	N1	sing	1.47Å	1.45Å
O18	C16	doub	1.22Å	1.25Å
C5	C4	sing	1.53Å	1.54Å
N1	C16	sing	1.35Å	1.36Å
N1	C2	sing	1.47Å	1.48Å
C16	C13	sing	1.47Å	1.44Å
C4	C19	sing	1.53Å	1.51Å
C4	C3	sing	1.53Å	1.55Å
C13	C11	doub	1.36Å	1.41Å	Aromatic
C13	N9	sing	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.53Å	1.52Å
C20	C19	sing	1.53Å	1.51Å
C20	O21	sing	1.43Å	1.45Å
C11	C8	sing	1.42Å	1.41Å	Aromatic
N9	C7	sing	1.38Å	1.38Å	Aromatic
C8	C7	doub	1.41Å	1.38Å	Aromatic
C8	C12	sing	1.40Å	1.40Å	Aromatic
C7	C10	sing	1.39Å	1.39Å	Aromatic
C12	C15	doub	1.36Å	1.38Å	Aromatic
C10	C14	doub	1.38Å	1.40Å	Aromatic
C15	C14	sing	1.39Å	1.39Å	Aromatic
C15	C17	sing	1.51Å	1.51Å
C14	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C11	H4	sing	1.08Å	1.08Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C2	H9	sing	1.09Å	1.10Å
C2	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C4	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.09Å	1.10Å
C17	H16	sing	1.09Å	1.10Å
C19	H17	sing	1.09Å	1.10Å
C19	H18	sing	1.09Å	1.10Å
C20	H19	sing	1.09Å	1.10Å
C20	H20	sing	1.09Å	1.10Å
N9	H21	sing	0.97Å	1.00Å
O21	H22	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	N1	114.6°	108.8°
C6	C5	C4	112.0°	109.3°
C6	C5	H7	108.9°	109.5°
C6	C5	H8	108.8°	109.5°
C5	C6	H11	108.2°	109.6°
C5	C6	H12	108.2°	109.7°
C6	N1	C16	117.7°	120.6°
C6	N1	C2	115.6°	118.7°
N1	C6	H11	108.2°	109.5°
N1	C6	H12	108.2°	109.6°
O18	C16	N1	127.0°	120.0°
O18	C16	C13	113.4°	120.0°
C5	C4	C19	109.0°	109.5°
C5	C4	C3	108.0°	109.5°
C4	C5	H7	108.8°	109.5°
C4	C5	H8	108.8°	109.5°
C5	C4	H13	110.4°	109.4°
C16	N1	C2	123.6°	120.6°
N1	C16	C13	119.5°	120.0°
N1	C2	C3	106.2°	108.7°
N1	C2	H9	110.3°	109.6°
N1	C2	H10	110.3°	109.7°
C16	C13	C11	131.2°	125.4°
C16	C13	N9	120.7°	125.5°
C19	C4	C3	108.2°	109.5°
C4	C19	C20	112.1°	109.5°
C19	C4	H13	110.8°	109.5°
C4	C19	H17	108.8°	109.5°
C4	C19	H18	108.8°	109.5°
C4	C3	C2	110.7°	109.4°
C4	C3	H5	109.1°	109.5°
C4	C3	H6	109.2°	109.5°
C3	C4	H13	110.3°	109.5°
C11	C13	N9	108.0°	109.1°
C13	C11	C8	106.0°	107.7°
C13	C11	H4	127.0°	126.1°
C13	N9	C7	109.8°	108.8°
C13	N9	H21	125.1°	125.6°
C2	C3	H5	109.2°	109.5°
C2	C3	H6	109.2°	109.5°
C3	C2	H9	110.3°	109.6°
C3	C2	H10	110.3°	109.6°
C19	C20	O21	111.2°	109.5°
C20	C19	H17	108.8°	109.5°
C20	C19	H18	108.8°	109.5°
C19	C20	H19	109.0°	109.5°
C19	C20	H20	109.0°	109.5°
O21	C20	H19	109.0°	109.4°
O21	C20	H20	109.0°	109.5°
C20	O21	H22	109.5°	114.0°
C11	C8	C7	109.2°	107.0°
C11	C8	C12	130.0°	133.3°
C8	C11	H4	127.0°	126.2°
N9	C7	C8	107.1°	107.4°
N9	C7	C10	128.9°	133.2°
C7	N9	H21	125.1°	125.6°
C7	C8	C12	120.8°	119.7°
C8	C7	C10	124.0°	119.4°
C8	C12	C15	115.9°	119.8°
C8	C12	H3	122.1°	120.1°
C7	C10	C14	114.4°	119.8°
C7	C10	H2	122.8°	120.1°
C12	C15	C14	122.7°	120.6°
C12	C15	C17	118.0°	119.7°
C15	C12	H3	122.0°	120.1°
C10	C14	C15	122.2°	120.6°
C10	C14	H1	118.9°	119.7°
C14	C10	H2	122.8°	120.1°
C14	C15	C17	119.2°	119.7°
C15	C14	H1	118.9°	119.7°
C15	C17	H14	109.5°	109.5°
C15	C17	H15	109.5°	109.5°
C15	C17	H16	109.5°	109.5°
H5	C3	H6	109.4°	109.5°
H7	C5	H8	109.5°	109.5°
H9	C2	H10	109.5°	109.6°
H11	C6	H12	109.5°	109.7°
H14	C17	H15	109.5°	109.5°
H14	C17	H16	109.4°	109.4°
H15	C17	H16	109.5°	109.5°
H17	C19	H18	109.5°	109.5°
H19	C20	H20	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	N1	H11	120.8°	119.8°
C5	C6	N1	H12	120.7°	119.9°
C6	C5	C4	H7	120.4°	119.9°
C6	C5	C4	H8	120.4°	120.0°
C5	C6	N1	C16	110.5°	126.4°
C5	C6	N1	C2	50.1°	53.6°
C6	C5	C4	C19	167.8°	178.6°
C6	C5	C4	C3	50.4°	61.3°
C6	C5	H7	H8	118.8°	120.1°
C5	C6	H11	H12	117.7°	120.5°
C6	C5	C4	H13	70.2°	58.6°
C6	N1	C16	O18	4.2°	179.8°
N1	C6	C5	C4	45.5°	54.7°
C6	N1	C16	C2	159.0°	180.0°
C6	N1	C16	C13	179.7°	0.2°
C6	N1	C2	C3	57.4°	53.6°
N1	C6	C5	H7	74.9°	65.3°
N1	C6	C5	H8	165.9°	174.6°
C6	N1	C2	H9	62.0°	173.4°
C6	N1	C2	H10	176.9°	66.2°
N1	C6	H11	H12	117.6°	120.3°
O18	C16	N1	C13	176.1°	180.0°
O18	C16	N1	C2	163.2°	0.1°
O18	C16	C13	C11	139.1°	29.3°
O18	C16	C13	N9	38.4°	150.1°
C5	C4	C19	C3	117.2°	120.0°
C5	C4	C19	H13	121.7°	120.0°
C5	C4	C3	H13	120.8°	120.0°
C5	C4	C3	C2	61.6°	61.4°
C5	C4	C19	C20	72.5°	175.0°
C5	C4	C3	H5	58.6°	178.7°
C5	C4	C3	H6	178.2°	58.6°
C4	C5	H7	H8	118.8°	120.1°
C4	C5	C6	H11	75.2°	65.1°
C4	C5	C6	H12	166.3°	174.4°
C5	C4	C19	H17	167.1°	65.0°
C5	C4	C19	H18	47.9°	55.0°
N1	C16	C13	C11	37.6°	150.7°
N1	C16	C13	N9	145.0°	29.9°
C16	N1	C2	C3	101.9°	126.4°
C16	N1	C2	H9	138.6°	6.7°
C16	N1	C2	H10	17.6°	113.7°
C16	N1	C6	H11	128.7°	113.8°
C16	N1	C6	H12	10.2°	6.6°
C2	N1	C16	C13	20.7°	179.9°
N1	C2	C3	C4	63.4°	54.6°
N1	C2	C3	H9	119.5°	119.8°
N1	C2	C3	H10	119.5°	119.9°
N1	C2	C3	H5	56.8°	174.6°
N1	C2	C3	H6	176.4°	65.3°
N1	C2	H9	H10	121.5°	120.5°
C2	N1	C6	H11	70.6°	66.1°
C2	N1	C6	H12	170.9°	173.5°
C16	C13	C11	N9	177.7°	179.5°
C16	C13	C11	C8	177.3°	180.0°
C16	C13	N9	C7	177.2°	179.8°
C16	C13	C11	H4	2.7°	0.6°
C16	C13	N9	H21	2.8°	0.2°
C19	C4	C3	H13	121.4°	120.0°
C19	C4	C3	C2	179.5°	178.6°
C4	C19	C20	H17	120.4°	120.0°
C4	C19	C20	H18	120.4°	120.0°
C4	C19	C20	O21	177.4°	180.0°
C19	C4	C3	H5	59.3°	58.7°
C19	C4	C3	H6	60.3°	61.4°
C19	C4	C5	H7	47.4°	61.4°
C19	C4	C5	H8	71.9°	58.7°
C4	C19	H17	H18	118.8°	120.0°
C4	C19	C20	H19	62.3°	60.0°
C4	C19	C20	H20	57.1°	60.0°
C4	C3	C2	H5	120.2°	120.0°
C4	C3	C2	H6	120.2°	120.0°
C3	C4	C19	C20	170.2°	64.9°
C4	C3	H5	H6	119.4°	120.0°
C3	C4	C5	H7	70.0°	58.6°
C3	C4	C5	H8	170.8°	178.7°
C4	C3	C2	H9	56.1°	174.4°
C4	C3	C2	H10	177.1°	65.3°
C3	C4	C19	H17	49.9°	55.1°
C3	C4	C19	H18	69.4°	175.1°
C13	C11	C8	H4	180.0°	179.4°
C11	C13	N9	C7	0.8°	0.4°
C13	C11	C8	C7	0.2°	0.5°
C13	C11	C8	C12	179.3°	179.8°
C11	C13	N9	H21	179.2°	179.7°
N9	C13	C11	C8	0.4°	0.5°
C13	N9	C7	H21	180.0°	180.0°
C13	N9	C7	C8	0.9°	0.0°
C13	N9	C7	C10	179.9°	179.6°
N9	C13	C11	H4	179.7°	180.0°
C2	C3	H5	H6	119.4°	120.1°
C3	C2	H9	H10	121.5°	120.3°
C2	C3	C4	H13	59.1°	58.6°
C19	C20	O21	H19	120.2°	120.0°
C19	C20	O21	H20	120.3°	120.1°
C20	C19	C4	H13	49.2°	55.1°
C20	C19	H17	H18	118.8°	120.0°
C19	C20	H19	H20	119.2°	120.1°
C19	C20	O21	H22	180.0°	180.0°
O21	C20	C19	H17	57.0°	60.0°
O21	C20	C19	H18	62.2°	60.0°
O21	C20	H19	H20	119.2°	120.0°
C11	C8	C7	N9	0.6°	0.3°
C11	C8	C7	C12	179.2°	179.8°
C11	C8	C7	C10	179.9°	180.0°
C11	C8	C12	C15	179.7°	179.9°
C11	C8	C12	H3	0.2°	0.0°
N9	C7	C8	C10	179.3°	179.7°
N9	C7	C8	C12	179.9°	180.0°
N9	C7	C10	C14	178.7°	179.6°
N9	C7	C10	H2	1.3°	0.3°
C7	C8	C12	C15	1.2°	0.2°
C8	C7	C10	C14	0.4°	0.1°
C8	C7	C10	H2	179.6°	180.0°
C7	C8	C12	H3	178.8°	179.7°
C7	C8	C11	H4	179.8°	179.9°
C8	C7	N9	H21	179.1°	180.0°
C12	C8	C7	C10	0.8°	0.2°
C8	C12	C15	H3	180.0°	179.9°
C8	C12	C15	C14	0.4°	0.1°
C8	C12	C15	C17	179.4°	180.0°
C12	C8	C11	H4	0.6°	0.4°
C7	C10	C14	H2	180.0°	179.9°
C7	C10	C14	C15	1.2°	0.4°
C7	C10	C14	H1	178.8°	180.0°
C10	C7	N9	H21	0.1°	0.3°
C12	C15	C14	C10	0.9°	0.4°
C12	C15	C14	C17	179.7°	179.9°
C12	C15	C14	H1	179.1°	180.0°
C12	C15	C17	H14	90.1°	90.0°
C12	C15	C17	H15	149.8°	150.0°
C12	C15	C17	H16	29.9°	29.9°
C10	C14	C15	H1	180.0°	179.6°
C10	C14	C15	C17	179.4°	179.7°
C15	C14	C10	H2	178.8°	179.7°
C14	C15	C12	H3	179.7°	180.0°
C14	C15	C17	H14	90.2°	90.1°
C14	C15	C17	H15	29.9°	29.9°
C14	C15	C17	H16	149.9°	150.0°
C17	C15	C14	H1	0.6°	0.1°
C17	C15	C12	H3	0.6°	0.1°
C15	C17	H14	H15	120.0°	120.0°
C15	C17	H14	H16	120.0°	120.0°
C15	C17	H15	H16	120.0°	120.0°
H1	C14	C10	H2	1.2°	0.1°
H5	C3	C2	H9	176.3°	65.6°
H5	C3	C2	H10	62.7°	54.7°
H5	C3	C4	H13	179.4°	61.4°
H6	C3	C2	H9	64.1°	54.4°
H6	C3	C2	H10	56.9°	174.7°
H6	C3	C4	H13	61.1°	178.6°
H7	C5	C6	H11	164.4°	175.0°
H7	C5	C6	H12	45.9°	54.5°
H7	C5	C4	H13	169.4°	178.6°
H8	C5	C6	H11	45.1°	54.9°
H8	C5	C6	H12	73.4°	65.6°
H8	C5	C4	H13	50.1°	61.3°
H13	C4	C19	H17	71.2°	175.1°
H13	C4	C19	H18	169.6°	64.9°
H14	C17	H15	H16	120.0°	120.0°
H17	C19	C20	H19	177.3°	179.9°
H17	C19	C20	H20	63.3°	60.1°
H18	C19	C20	H19	58.1°	60.0°
H18	C19	C20	H20	177.5°	180.0°
H19	C20	O21	H22	59.8°	60.0°
H20	C20	O21	H22	59.7°	59.9°

Release date:	2015-04-15
Definition date:	2014-09-22
Last modified:	2015-04-10
Release status:	REL
Processing site:	PDBJ
Derived from:	4WDX