KRW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O28	C27	sing	1.43Å	1.41Å
C27	C26	sing	1.53Å	1.53Å
C26	N12	sing	1.46Å	1.46Å
N12	C11	sing	1.35Å	1.40Å	Aromatic
N12	N13	sing	1.40Å	1.29Å	Aromatic
C11	C10	doub	1.37Å	1.39Å	Aromatic
N13	C14	doub	1.31Å	1.29Å	Aromatic
C14	C10	sing	1.41Å	1.46Å	Aromatic
C10	C1	sing	1.48Å	1.50Å
C1	N4	doub	1.33Å	1.38Å	Aromatic
C1	C2	sing	1.40Å	1.42Å	Aromatic
N4	C5	sing	1.33Å	1.36Å	Aromatic
C5	N9	sing	1.37Å	1.38Å	Aromatic
C5	C6	doub	1.41Å	1.36Å	Aromatic
N9	N8	sing	1.40Å	1.29Å	Aromatic
N9	C	sing	1.47Å	1.47Å
N8	N7	doub	1.29Å	1.30Å	Aromatic
N7	C6	sing	1.35Å	1.42Å	Aromatic
C6	N3	sing	1.34Å	1.36Å	Aromatic
N3	C2	doub	1.31Å	1.37Å	Aromatic
C	C16	sing	1.51Å	1.53Å
C16	C19	sing	1.36Å	1.44Å	Aromatic
C16	C17	doub	1.39Å	1.43Å	Aromatic
C19	C20	doub	1.40Å	1.43Å	Aromatic
C20	C25	sing	1.41Å	1.43Å	Aromatic
C20	C21	sing	1.42Å	1.45Å	Aromatic
C25	C24	doub	1.37Å	1.43Å	Aromatic
C24	C23	sing	1.39Å	1.43Å	Aromatic
C23	N22	doub	1.31Å	1.37Å	Aromatic
N22	C21	sing	1.34Å	1.37Å	Aromatic
C21	C18	doub	1.41Å	1.43Å	Aromatic
C18	C17	sing	1.36Å	1.43Å	Aromatic
O28	H28	sing	0.97Å	0.95Å
C27	H271	sing	1.09Å	1.10Å
C27	H272	sing	1.09Å	1.10Å
C26	H261	sing	1.09Å	1.10Å
C26	H262	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C	HC1	sing	1.09Å	1.10Å
C	HC2	sing	1.09Å	1.10Å
C19	H19	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C25	H25	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C18	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O28	C27	C26	109.9°	109.5°
C27	O28	H28	109.5°	114.0°
O28	C27	H271	109.3°	109.5°
O28	C27	H272	109.4°	109.5°
C27	C26	N12	111.5°	109.5°
C26	C27	H271	109.4°	109.4°
C26	C27	H272	109.3°	109.5°
C27	C26	H261	109.0°	109.4°
C27	C26	H262	109.0°	109.5°
C26	N12	C11	124.0°	125.8°
C26	N12	N13	123.0°	125.9°
N12	C26	H261	109.0°	109.5°
N12	C26	H262	108.9°	109.5°
C11	N12	N13	113.0°	108.2°
N12	C11	C10	104.0°	107.6°
N12	C11	H11	128.0°	126.2°
N12	N13	C14	109.2°	108.6°
C11	C10	C14	104.6°	107.5°
C11	C10	C1	128.8°	126.3°
C10	C11	H11	128.0°	126.2°
N13	C14	C10	109.2°	108.1°
N13	C14	H14	125.4°	126.0°
C14	C10	C1	126.6°	126.3°
C10	C14	H14	125.4°	125.9°
C10	C1	N4	117.3°	119.9°
C10	C1	C2	121.6°	119.9°
N4	C1	C2	121.0°	120.2°
C1	N4	C5	114.5°	119.8°
C1	C2	N3	122.3°	120.4°
C1	C2	H2	118.8°	119.8°
N4	C5	N9	130.2°	133.8°
N4	C5	C6	124.4°	120.1°
N9	C5	C6	105.4°	106.1°
C5	N9	N8	109.4°	106.5°
C5	N9	C	125.5°	126.8°
C5	C6	N7	107.1°	107.6°
C5	C6	N3	123.3°	119.6°
N8	N9	C	125.0°	126.7°
N9	N8	N7	111.6°	109.5°
N9	C	C16	110.1°	109.5°
N9	C	HC1	109.3°	109.5°
N9	C	HC2	109.3°	109.4°
N8	N7	C6	106.5°	110.3°
N7	C6	N3	129.6°	132.9°
C6	N3	C2	114.5°	120.0°
N3	C2	H2	118.9°	119.7°
C	C16	C19	120.8°	119.6°
C	C16	C17	120.6°	119.5°
C16	C	HC1	109.3°	109.5°
C16	C	HC2	109.3°	109.5°
C19	C16	C17	118.7°	120.8°
C16	C19	C20	121.0°	119.6°
C16	C19	H19	119.5°	120.2°
C16	C17	C18	120.7°	121.1°
C16	C17	H17	119.7°	119.5°
C19	C20	C25	122.2°	121.4°
C19	C20	C21	120.2°	119.6°
C20	C19	H19	119.5°	120.1°
C25	C20	C21	117.7°	119.0°
C20	C25	C24	119.3°	118.1°
C20	C25	H25	120.4°	121.0°
C20	C21	N22	122.9°	119.9°
C20	C21	C18	118.4°	119.1°
C25	C24	C23	118.5°	119.9°
C24	C25	H25	120.4°	120.9°
C25	C24	H24	120.8°	120.0°
C24	C23	N22	123.2°	121.7°
C23	C24	H24	120.8°	120.1°
C24	C23	H23	118.4°	119.1°
C23	N22	C21	118.5°	121.3°
N22	C23	H23	118.4°	119.2°
N22	C21	C18	118.7°	121.0°
C21	C18	C17	121.0°	119.7°
C21	C18	H18	119.5°	120.2°
C18	C17	H17	119.6°	119.5°
C17	C18	H18	119.5°	120.1°
H271	C27	H272	109.4°	109.5°
H261	C26	H262	109.5°	109.5°
HC1	C	HC2	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O28	C27	C26	H271	120.1°	120.0°
O28	C27	C26	H272	120.1°	120.0°
O28	C27	C26	N12	179.9°	180.0°
O28	C27	H271	H272	119.8°	120.0°
O28	C27	C26	H261	59.7°	60.0°
O28	C27	C26	H262	59.6°	60.0°
C27	C26	N12	H261	120.3°	120.0°
C27	C26	N12	H262	120.3°	120.0°
C27	C26	N12	C11	67.4°	125.0°
C27	C26	N12	N13	112.9°	55.3°
C26	C27	O28	H28	180.0°	180.0°
C26	C27	H271	H272	119.8°	120.0°
C27	C26	H261	H262	119.1°	120.0°
C26	N12	C11	N13	179.7°	179.7°
C26	N12	C11	C10	179.5°	180.0°
C26	N12	N13	C14	179.5°	180.0°
N12	C26	C27	H271	59.9°	60.0°
N12	C26	C27	H272	60.0°	60.0°
N12	C26	H261	H262	119.0°	120.0°
C26	N12	C11	H11	0.5°	0.2°
N12	C11	C10	H11	180.0°	179.9°
C11	N12	N13	C14	0.2°	0.3°
N12	C11	C10	C14	0.1°	0.2°
N12	C11	C10	C1	179.8°	180.0°
C11	N12	C26	H261	52.9°	5.1°
C11	N12	C26	H262	172.3°	115.0°
N13	N12	C11	C10	0.2°	0.3°
N12	N13	C14	C10	0.1°	0.2°
N13	N12	C26	H261	126.8°	175.3°
N13	N12	C26	H262	7.4°	64.7°
N13	N12	C11	H11	179.8°	179.9°
N12	N13	C14	H14	179.9°	180.0°
C11	C10	C14	N13	0.0°	0.0°
C11	C10	C14	C1	180.0°	179.8°
C11	C10	C1	N4	179.3°	175.0°
C11	C10	C1	C2	0.6°	4.7°
C11	C10	C14	H14	180.0°	179.8°
N13	C14	C10	H14	180.0°	179.8°
N13	C14	C10	C1	180.0°	179.8°
C14	C10	C1	N4	0.7°	5.2°
C14	C10	C1	C2	179.4°	175.1°
C14	C10	C11	H11	179.9°	179.9°
C10	C1	N4	C2	179.9°	179.7°
C10	C1	N4	C5	179.7°	180.0°
C10	C1	C2	N3	180.0°	179.8°
C1	C10	C11	H11	0.1°	0.1°
C1	C10	C14	H14	0.1°	0.0°
C10	C1	C2	H2	0.0°	0.0°
C1	N4	C5	N9	179.6°	180.0°
C1	N4	C5	C6	0.4°	0.1°
N4	C1	C2	N3	0.1°	0.5°
N4	C1	C2	H2	179.9°	179.7°
C2	C1	N4	C5	0.2°	0.3°
C1	C2	N3	C6	0.2°	0.5°
C1	C2	N3	H2	180.0°	179.8°
N4	C5	N9	C6	180.0°	180.0°
N4	C5	N9	N8	179.9°	180.0°
N4	C5	N9	C	0.2°	0.0°
N4	C5	C6	N7	179.8°	180.0°
N4	C5	C6	N3	0.2°	0.1°
C5	N9	N8	C	179.9°	180.0°
C5	N9	N8	N7	0.0°	0.0°
N9	C5	C6	N7	0.2°	0.1°
N9	C5	C6	N3	179.8°	180.0°
C5	N9	C	C16	74.4°	90.0°
C5	N9	C	HC1	45.7°	149.9°
C5	N9	C	HC2	165.5°	30.0°
C6	C5	N9	N8	0.1°	0.1°
C6	C5	N9	C	179.8°	180.0°
C5	C6	N7	N8	0.1°	0.1°
C5	C6	N7	N3	179.9°	179.9°
C5	C6	N3	C2	0.1°	0.3°
N9	N8	N7	C6	0.1°	0.0°
N8	N9	C	C16	105.5°	90.0°
N8	N9	C	HC1	134.5°	30.0°
N8	N9	C	HC2	14.7°	149.9°
C	N9	N8	N7	179.9°	180.0°
N9	C	C16	HC1	120.1°	120.0°
N9	C	C16	HC2	120.1°	120.0°
N9	C	C16	C19	98.7°	90.0°
N9	C	C16	C17	81.2°	90.2°
N9	C	HC1	HC2	119.7°	119.9°
N8	N7	C6	N3	179.8°	180.0°
N7	C6	N3	C2	179.8°	179.8°
C6	N3	C2	H2	179.8°	179.7°
C	C16	C19	C17	179.9°	179.7°
C	C16	C19	C20	180.0°	180.0°
C	C16	C17	C18	180.0°	179.7°
C16	C	HC1	HC2	119.7°	120.1°
C	C16	C19	H19	0.0°	0.1°
C	C16	C17	H17	0.0°	0.0°
C16	C19	C20	H19	180.0°	179.9°
C16	C19	C20	C25	179.9°	180.0°
C16	C19	C20	C21	0.0°	0.1°
C19	C16	C17	C18	0.0°	0.6°
C19	C16	C	HC1	21.4°	30.0°
C19	C16	C	HC2	141.2°	150.0°
C19	C16	C17	H17	180.0°	179.7°
C17	C16	C19	C20	0.0°	0.3°
C16	C17	C18	C21	0.0°	0.6°
C16	C17	C18	H17	180.0°	179.7°
C17	C16	C	HC1	158.7°	149.7°
C17	C16	C	HC2	38.9°	29.7°
C17	C16	C19	H19	180.0°	179.8°
C16	C17	C18	H18	180.0°	179.7°
C19	C20	C25	C21	179.9°	179.9°
C19	C20	C25	C24	179.9°	179.9°
C19	C20	C21	N22	180.0°	180.0°
C19	C20	C21	C18	0.1°	0.1°
C19	C20	C25	H25	0.1°	0.1°
C20	C25	C24	H25	180.0°	180.0°
C20	C25	C24	C23	0.0°	0.0°
C25	C20	C21	N22	0.1°	0.1°
C25	C20	C21	C18	179.8°	180.0°
C25	C20	C19	H19	0.1°	0.1°
C20	C25	C24	H24	180.0°	180.0°
C21	C20	C25	C24	0.1°	0.0°
C20	C21	N22	C23	0.1°	0.1°
C20	C21	N22	C18	179.9°	179.9°
C20	C21	C18	C17	0.1°	0.3°
C21	C20	C19	H19	180.0°	180.0°
C21	C20	C25	H25	180.0°	180.0°
C20	C21	C18	H18	179.9°	179.9°
C25	C24	C23	H24	180.0°	179.9°
C25	C24	C23	N22	0.1°	0.0°
C25	C24	C23	H23	179.9°	180.0°
C24	C23	N22	H23	180.0°	180.0°
C24	C23	N22	C21	0.0°	0.1°
C23	C24	C25	H25	180.0°	180.0°
C23	N22	C21	C18	179.9°	179.9°
N22	C23	C24	H24	179.9°	179.9°
N22	C21	C18	C17	180.0°	179.8°
C21	N22	C23	H23	180.0°	179.9°
N22	C21	C18	H18	0.0°	0.0°
C21	C18	C17	H18	180.0°	179.8°
C21	C18	C17	H17	180.0°	179.7°
H28	O28	C27	H271	59.9°	60.1°
H28	O28	C27	H272	59.9°	60.0°
H271	C27	C26	H261	179.8°	180.0°
H271	C27	C26	H262	60.4°	60.0°
H272	C27	C26	H261	60.4°	60.0°
H272	C27	C26	H262	179.7°	180.0°
H17	C17	C18	H18	0.0°	0.1°
H25	C25	C24	H24	0.1°	0.0°
H24	C24	C23	H23	0.1°	0.1°

Definition date:	2011-08-16
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZXZ