WDW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C4	sing	1.50Å	1.50Å
C3	C2	sing	1.53Å	1.54Å
C4	C5	doub	1.30Å	1.34Å
C2	N1	sing	1.47Å	1.48Å
C5	C6	sing	1.50Å	1.50Å
N1	C6	sing	1.47Å	1.45Å
N1	C16	sing	1.35Å	1.38Å
O18	C16	doub	1.22Å	1.23Å
C16	C13	sing	1.47Å	1.43Å
C13	N9	sing	1.38Å	1.37Å	Aromatic
C13	C11	doub	1.36Å	1.38Å	Aromatic
N9	C7	sing	1.37Å	1.37Å	Aromatic
C11	C8	sing	1.42Å	1.43Å	Aromatic
C7	C10	sing	1.39Å	1.38Å	Aromatic
C7	C8	doub	1.41Å	1.39Å	Aromatic
C10	C14	doub	1.38Å	1.38Å	Aromatic
C8	C12	sing	1.40Å	1.39Å	Aromatic
C14	C15	sing	1.39Å	1.38Å	Aromatic
C12	C15	doub	1.36Å	1.38Å	Aromatic
C15	C17	sing	1.51Å	1.49Å
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
C4	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C3	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C2	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C17	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.09Å	1.10Å
C17	H15	sing	1.09Å	1.10Å
N9	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C3	C2	112.4°	110.4°
C3	C4	C5	123.2°	124.6°
C3	C4	H5	118.4°	117.7°
C4	C3	H7	108.8°	109.3°
C4	C3	H8	108.7°	109.3°
C3	C2	N1	116.8°	108.1°
C2	C3	H7	108.7°	109.4°
C2	C3	H8	108.7°	109.3°
C3	C2	H11	107.6°	109.8°
C3	C2	H12	107.6°	109.8°
C4	C5	C6	123.4°	123.6°
C5	C4	H5	118.4°	117.6°
C4	C5	H6	118.3°	118.2°
C2	N1	C6	119.0°	117.5°
C2	N1	C16	117.6°	121.4°
N1	C2	H11	107.6°	109.9°
N1	C2	H12	107.6°	109.4°
C5	C6	N1	107.3°	109.2°
C6	C5	H6	118.3°	118.2°
C5	C6	H9	110.0°	109.5°
C5	C6	H10	110.0°	109.5°
C6	N1	C16	123.2°	121.1°
N1	C6	H9	110.0°	109.5°
N1	C6	H10	110.0°	109.6°
N1	C16	O18	121.6°	120.0°
N1	C16	C13	123.2°	120.0°
O18	C16	C13	115.2°	120.0°
C16	C13	N9	119.3°	125.4°
C16	C13	C11	135.1°	125.5°
N9	C13	C11	105.5°	109.1°
C13	N9	C7	112.9°	108.8°
C13	N9	H16	123.6°	125.6°
C13	C11	C8	108.4°	107.8°
C13	C11	H4	125.8°	126.1°
N9	C7	C10	129.0°	133.1°
N9	C7	C8	106.0°	107.4°
C7	N9	H16	123.5°	125.6°
C11	C8	C7	107.2°	106.9°
C11	C8	C12	134.6°	133.4°
C8	C11	H4	125.8°	126.1°
C10	C7	C8	125.0°	119.4°
C7	C10	C14	114.9°	119.8°
C7	C10	H2	122.5°	120.1°
C7	C8	C12	118.2°	119.7°
C10	C14	C15	122.0°	120.7°
C10	C14	H1	119.0°	119.7°
C14	C10	H2	122.5°	120.1°
C8	C12	C15	117.8°	119.9°
C8	C12	H3	121.1°	120.0°
C14	C15	C12	122.0°	120.6°
C14	C15	C17	118.3°	119.7°
C15	C14	H1	119.0°	119.6°
C12	C15	C17	119.7°	119.7°
C15	C12	H3	121.1°	120.1°
C15	C17	H13	109.5°	109.5°
C15	C17	H14	109.5°	109.5°
C15	C17	H15	109.5°	109.5°
H7	C3	H8	109.5°	109.1°
H9	C6	H10	109.5°	109.5°
H11	C2	H12	109.5°	109.8°
H13	C17	H14	109.5°	109.4°
H13	C17	H15	109.4°	109.4°
H14	C17	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C3	C2	H7	120.4°	120.3°
C4	C3	C2	H8	120.4°	120.3°
C3	C4	C5	H5	180.0°	179.8°
C4	C3	C2	N1	1.3°	45.1°
C3	C4	C5	C6	1.0°	1.1°
C3	C4	C5	H6	179.0°	178.9°
C4	C3	H7	H8	118.7°	119.5°
C4	C3	C2	H11	119.7°	165.1°
C4	C3	C2	H12	122.4°	74.2°
C2	C3	C4	C5	15.5°	19.0°
C3	C2	N1	H11	121.0°	119.8°
C3	C2	N1	H12	121.1°	119.5°
C3	C2	N1	C6	35.9°	61.3°
C3	C2	N1	C16	138.8°	118.2°
C2	C3	C4	H5	164.5°	161.3°
C2	C3	H7	H8	118.7°	119.6°
C3	C2	H11	H12	116.7°	120.8°
C4	C5	C6	H6	180.0°	180.0°
C4	C5	C6	N1	32.6°	10.9°
C5	C4	C3	H7	104.9°	101.3°
C5	C4	C3	H8	135.9°	139.3°
C4	C5	C6	H9	152.3°	108.9°
C4	C5	C6	H10	87.1°	131.0°
C2	N1	C6	C5	49.4°	42.6°
C2	N1	C6	C16	174.3°	179.5°
C2	N1	C16	O18	1.0°	1.1°
C2	N1	C16	C13	180.0°	178.9°
N1	C2	C3	H7	121.7°	75.1°
N1	C2	C3	H8	119.1°	165.4°
C2	N1	C6	H9	169.0°	77.3°
C2	N1	C6	H10	70.3°	162.6°
N1	C2	H11	H12	116.7°	120.4°
C5	C6	N1	H9	119.6°	119.9°
C5	C6	N1	H10	119.7°	120.0°
C5	C6	N1	C16	124.9°	136.9°
C6	C5	C4	H5	179.0°	179.1°
C5	C6	H9	H10	121.0°	120.1°
C6	N1	C16	O18	175.4°	179.4°
C6	N1	C16	C13	5.6°	0.6°
N1	C6	C5	H6	147.4°	169.1°
N1	C6	H9	H10	121.0°	120.2°
C6	N1	C2	H11	85.2°	178.9°
C6	N1	C2	H12	156.9°	58.3°
N1	C16	O18	C13	179.0°	180.0°
N1	C16	C13	N9	140.9°	25.3°
N1	C16	C13	C11	42.2°	154.5°
C16	N1	C6	H9	5.3°	103.2°
C16	N1	C6	H10	115.4°	17.0°
C16	N1	C2	H11	100.2°	1.6°
C16	N1	C2	H12	17.7°	122.2°
O18	C16	C13	N9	40.1°	154.7°
O18	C16	C13	C11	136.8°	25.5°
C16	C13	N9	C11	177.7°	179.8°
C16	C13	N9	C7	177.9°	180.0°
C16	C13	C11	C8	177.6°	180.0°
C16	C13	C11	H4	2.4°	0.2°
C16	C13	N9	H16	2.1°	0.0°
C13	N9	C7	H16	180.0°	179.9°
N9	C13	C11	C8	0.4°	0.2°
C13	N9	C7	C10	179.9°	180.0°
C13	N9	C7	C8	0.2°	0.0°
N9	C13	C11	H4	179.6°	179.6°
C11	C13	N9	C7	0.2°	0.1°
C13	C11	C8	H4	180.0°	179.8°
C13	C11	C8	C7	0.5°	0.2°
C13	C11	C8	C12	179.5°	179.8°
C11	C13	N9	H16	179.8°	179.8°
N9	C7	C8	C11	0.4°	0.1°
N9	C7	C10	C8	179.6°	180.0°
N9	C7	C10	C14	179.3°	180.0°
N9	C7	C8	C12	179.6°	179.8°
N9	C7	C10	H2	0.8°	0.0°
C11	C8	C7	C10	179.9°	179.9°
C11	C8	C7	C12	180.0°	179.6°
C11	C8	C12	C15	179.6°	180.0°
C11	C8	C12	H3	0.3°	0.5°
C7	C10	C14	H2	180.0°	180.0°
C10	C7	C8	C12	0.1°	0.2°
C7	C10	C14	C15	0.2°	0.0°
C7	C10	C14	H1	179.8°	179.8°
C10	C7	N9	H16	0.1°	0.1°
C8	C7	C10	C14	0.4°	0.0°
C7	C8	C12	C15	0.4°	0.4°
C8	C7	C10	H2	179.6°	180.0°
C7	C8	C12	H3	179.6°	180.0°
C7	C8	C11	H4	179.5°	179.6°
C8	C7	N9	H16	179.8°	180.0°
C10	C14	C15	H1	180.0°	179.8°
C10	C14	C15	C12	0.3°	0.2°
C10	C14	C15	C17	179.8°	179.7°
C8	C12	C15	C14	0.6°	0.4°
C8	C12	C15	H3	180.0°	179.5°
C8	C12	C15	C17	179.5°	179.5°
C12	C8	C11	H4	0.5°	0.0°
C14	C15	C12	C17	179.9°	179.9°
C15	C14	C10	H2	179.8°	180.0°
C14	C15	C12	H3	179.4°	180.0°
C14	C15	C17	H13	90.0°	90.0°
C14	C15	C17	H14	150.0°	150.0°
C14	C15	C17	H15	29.9°	29.9°
C12	C15	C14	H1	179.7°	180.0°
C12	C15	C17	H13	90.0°	90.0°
C12	C15	C17	H14	30.0°	29.9°
C12	C15	C17	H15	150.0°	150.0°
C17	C15	C14	H1	0.2°	0.0°
C17	C15	C12	H3	0.5°	0.0°
C15	C17	H13	H14	120.0°	120.0°
C15	C17	H13	H15	120.0°	120.0°
C15	C17	H14	H15	120.0°	120.1°
H1	C14	C10	H2	0.2°	0.3°
H5	C4	C5	H6	1.0°	0.9°
H5	C4	C3	H7	75.1°	78.4°
H5	C4	C3	H8	44.1°	41.0°
H6	C5	C6	H9	27.7°	71.1°
H6	C5	C6	H10	92.9°	49.0°
H7	C3	C2	H11	0.7°	44.8°
H7	C3	C2	H12	117.2°	165.6°
H8	C3	C2	H11	119.8°	74.6°
H8	C3	C2	H12	1.9°	46.1°
H13	C17	H14	H15	120.0°	119.9°

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