KCT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.38Å	1.42Å	Aromatic
C2	C3	sing	1.39Å	1.42Å	Aromatic
C1	C14	sing	1.39Å	1.42Å	Aromatic
C3	C4	doub	1.38Å	1.43Å	Aromatic
C14	C15	doub	1.40Å	1.41Å	Aromatic
C14	N13	sing	1.38Å	1.38Å	Aromatic
C4	C15	sing	1.39Å	1.41Å	Aromatic
C15	C16	sing	1.47Å	1.47Å	Aromatic
N13	C17	sing	1.38Å	1.36Å	Aromatic
C16	C17	doub	1.40Å	1.38Å	Aromatic
C16	C23	sing	1.41Å	1.52Å	Aromatic
C17	C18	sing	1.40Å	1.41Å	Aromatic
O24	C5	doub	1.22Å	1.30Å
C18	N12	sing	1.38Å	1.36Å	Aromatic
C18	C21	doub	1.40Å	1.40Å	Aromatic
N12	C19	sing	1.38Å	1.37Å	Aromatic
C23	C5	sing	1.47Å	1.48Å
C23	C22	doub	1.39Å	1.41Å	Aromatic
C5	N6	sing	1.34Å	1.35Å
C21	C22	sing	1.39Å	1.46Å	Aromatic
C21	C20	sing	1.48Å	1.39Å	Aromatic
C22	C7	sing	1.51Å	1.48Å
C19	C11	doub	1.39Å	1.42Å	Aromatic
C19	C20	sing	1.40Å	1.43Å	Aromatic
N6	C7	sing	1.47Å	1.47Å
C11	C10	sing	1.38Å	1.42Å	Aromatic
C20	C8	doub	1.39Å	1.42Å	Aromatic
C7	C25	sing	1.51Å	1.50Å
O26	C25	doub	1.21Å	1.25Å
C25	O27	sing	1.34Å	1.26Å
C10	C9	doub	1.39Å	1.42Å	Aromatic
C8	C9	sing	1.38Å	1.42Å	Aromatic
O27	H1	sing	0.97Å	0.95Å
C7	H2	sing	1.09Å	1.10Å
N6	H3	sing	0.97Å	1.00Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
N12	H8	sing	0.97Å	1.00Å
N13	H9	sing	0.97Å	1.00Å
C1	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.08Å	1.08Å
C3	H12	sing	1.08Å	1.08Å
C4	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	120.1°	120.6°
C2	C1	C14	120.2°	120.0°
C2	C1	H10	119.9°	120.0°
C1	C2	H11	120.0°	119.7°
C2	C3	C4	120.3°	120.3°
C3	C2	H11	120.0°	119.7°
C2	C3	H12	119.8°	119.9°
C1	C14	C15	118.7°	119.3°
C1	C14	N13	133.4°	132.4°
C14	C1	H10	119.9°	120.0°
C3	C4	C15	118.4°	119.7°
C4	C3	H12	119.8°	119.8°
C3	C4	H13	120.8°	120.1°
C15	C14	N13	107.9°	108.3°
C14	C15	C4	122.3°	120.0°
C14	C15	C16	106.9°	106.4°
C14	N13	C17	108.9°	110.2°
C14	N13	H9	125.5°	124.8°
C4	C15	C16	130.8°	133.5°
C15	C4	H13	120.8°	120.1°
C15	C16	C17	104.8°	106.6°
C15	C16	C23	139.6°	133.0°
N13	C17	C16	111.5°	108.5°
N13	C17	C18	127.0°	131.8°
C17	N13	H9	125.6°	124.9°
C17	C16	C23	115.6°	120.4°
C16	C17	C18	121.5°	119.7°
C16	C23	C5	130.9°	132.2°
C16	C23	C22	123.4°	119.4°
C17	C18	N12	124.9°	131.9°
C17	C18	C21	123.5°	119.6°
O24	C5	C23	126.3°	124.8°
O24	C5	N6	124.1°	124.8°
N12	C18	C21	111.6°	108.5°
C18	N12	C19	107.5°	110.4°
C18	N12	H8	126.2°	124.8°
C18	C21	C22	119.3°	120.5°
C18	C21	C20	104.6°	106.3°
N12	C19	C11	132.9°	132.3°
N12	C19	C20	107.6°	108.4°
C19	N12	H8	126.3°	124.9°
C5	C23	C22	105.7°	108.4°
C23	C5	N6	109.6°	110.3°
C23	C22	C21	116.7°	120.4°
C23	C22	C7	110.2°	106.5°
C5	N6	C7	111.0°	108.6°
C5	N6	H3	124.5°	125.7°
C22	C21	C20	136.2°	133.2°
C21	C22	C7	133.1°	133.1°
C21	C20	C19	108.7°	106.5°
C21	C20	C8	130.1°	133.4°
C22	C7	N6	103.3°	106.2°
C22	C7	C25	118.3°	110.1°
C22	C7	H2	109.0°	110.1°
C11	C19	C20	119.5°	119.3°
C19	C11	C10	119.7°	120.0°
C19	C11	H7	120.1°	120.0°
C19	C20	C8	121.2°	120.1°
N6	C7	C25	108.0°	110.1°
N6	C7	H2	109.1°	110.1°
C7	N6	H3	124.5°	125.7°
C11	C10	C9	120.3°	120.6°
C11	C10	H6	119.9°	119.7°
C10	C11	H7	120.1°	120.0°
C20	C8	C9	118.9°	119.8°
C20	C8	H4	120.6°	120.1°
C7	C25	O26	120.2°	120.0°
C7	C25	O27	117.5°	120.0°
C25	C7	H2	108.7°	110.1°
O26	C25	O27	122.3°	120.0°
C25	O27	H1	109.5°	117.0°
C10	C9	C8	120.4°	120.2°
C10	C9	H5	119.8°	119.9°
C9	C10	H6	119.8°	119.7°
C9	C8	H4	120.6°	120.1°
C8	C9	H5	119.8°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H11	180.0°	180.0°
C2	C1	C14	H10	180.0°	179.9°
C1	C2	C3	C4	0.1°	0.1°
C2	C1	C14	C15	0.1°	0.1°
C2	C1	C14	N13	179.4°	180.0°
C1	C2	C3	H12	179.9°	179.9°
C3	C2	C1	C14	0.2°	0.1°
C2	C3	C4	H12	180.0°	180.0°
C2	C3	C4	C15	0.0°	0.1°
C3	C2	C1	H10	179.8°	180.0°
C2	C3	C4	H13	180.0°	180.0°
C1	C14	C15	N13	179.7°	179.9°
C1	C14	C15	C4	0.0°	0.1°
C1	C14	C15	C16	179.5°	179.9°
C1	C14	N13	C17	179.2°	179.9°
C1	C14	N13	H9	0.8°	0.1°
C14	C1	C2	H11	179.9°	180.0°
C3	C4	C15	C14	0.0°	0.1°
C3	C4	C15	H13	180.0°	179.9°
C3	C4	C15	C16	179.2°	180.0°
C4	C3	C2	H11	180.0°	180.0°
C14	C15	C4	C16	179.3°	179.9°
C15	C14	N13	C17	0.3°	0.1°
C14	C15	C16	C17	0.0°	0.0°
C14	C15	C16	C23	179.5°	179.9°
C15	C14	N13	H9	179.6°	180.0°
C15	C14	C1	H10	179.9°	180.0°
C14	C15	C4	H13	180.0°	180.0°
N13	C14	C15	C4	179.6°	180.0°
N13	C14	C15	C16	0.2°	0.0°
C14	N13	C17	H9	180.0°	179.9°
C14	N13	C17	C16	0.3°	0.0°
C14	N13	C17	C18	178.9°	179.9°
N13	C14	C1	H10	0.6°	0.1°
C4	C15	C16	C17	179.3°	179.9°
C4	C15	C16	C23	0.1°	0.1°
C15	C4	C3	H12	180.0°	179.9°
C15	C16	C17	N13	0.2°	0.0°
C15	C16	C17	C23	179.6°	179.9°
C15	C16	C17	C18	179.0°	179.9°
C15	C16	C23	C5	0.8°	0.1°
C15	C16	C23	C22	178.6°	180.0°
C16	C15	C4	H13	0.8°	0.0°
N13	C17	C16	C18	179.3°	179.9°
N13	C17	C16	C23	179.8°	179.9°
N13	C17	C18	N12	0.1°	0.2°
N13	C17	C18	C21	178.9°	180.0°
C16	C17	C18	N12	179.2°	180.0°
C16	C17	C18	C21	0.2°	0.1°
C17	C16	C23	C5	179.8°	179.9°
C17	C16	C23	C22	0.9°	0.1°
C16	C17	N13	H9	179.6°	180.0°
C23	C16	C17	C18	0.6°	0.0°
C16	C23	C5	O24	0.8°	0.0°
C16	C23	C5	C22	179.5°	179.9°
C16	C23	C5	N6	179.1°	179.9°
C16	C23	C22	C21	0.3°	0.1°
C16	C23	C22	C7	178.9°	179.9°
C17	C18	N12	C21	179.1°	179.9°
C17	C18	N12	C19	178.6°	179.9°
C17	C18	C21	C22	0.8°	0.1°
C17	C18	C21	C20	178.8°	179.9°
C17	C18	N12	H8	1.4°	0.1°
C18	C17	N13	H9	1.2°	0.1°
O24	C5	C23	N6	179.9°	179.9°
O24	C5	C23	C22	179.8°	179.9°
O24	C5	N6	C7	179.8°	180.0°
O24	C5	N6	H3	0.2°	0.0°
C18	N12	C19	H8	180.0°	180.0°
N12	C18	C21	C22	179.9°	180.0°
N12	C18	C21	C20	0.3°	0.1°
C18	N12	C19	C11	179.1°	179.9°
C18	N12	C19	C20	0.5°	0.0°
C21	C18	N12	C19	0.5°	0.1°
C18	C21	C22	C23	0.5°	0.0°
C18	C21	C22	C20	179.5°	179.9°
C18	C21	C22	C7	179.5°	180.0°
C18	C21	C20	C19	0.0°	0.0°
C18	C21	C20	C8	179.3°	179.9°
C21	C18	N12	H8	179.5°	180.0°
N12	C19	C20	C21	0.3°	0.0°
N12	C19	C11	C20	179.5°	179.9°
N12	C19	C11	C10	179.4°	180.0°
N12	C19	C20	C8	179.7°	180.0°
N12	C19	C11	H7	0.6°	0.0°
C5	C23	C22	C21	179.8°	180.0°
C5	C23	C22	C7	0.6°	0.1°
C23	C5	N6	C7	0.0°	0.0°
C23	C5	N6	H3	180.0°	180.0°
C22	C23	C5	N6	0.4°	0.0°
C23	C22	C21	C7	179.0°	180.0°
C23	C22	C21	C20	179.0°	179.9°
C23	C22	C7	N6	0.6°	0.1°
C23	C22	C7	C25	119.9°	119.2°
C23	C22	C7	H2	115.3°	119.2°
C5	N6	C7	C22	0.4°	0.1°
C5	N6	C7	H3	180.0°	180.0°
C5	N6	C7	C25	126.5°	119.2°
C5	N6	C7	H2	115.4°	119.3°
C22	C21	C20	C19	179.5°	180.0°
C21	C22	C7	N6	179.6°	180.0°
C22	C21	C20	C8	0.2°	0.0°
C21	C22	C7	C25	61.1°	60.8°
C21	C22	C7	H2	63.8°	60.8°
C20	C21	C22	C7	0.0°	0.0°
C21	C20	C19	C11	179.3°	180.0°
C21	C20	C19	C8	179.3°	180.0°
C21	C20	C8	C9	179.1°	180.0°
C21	C20	C8	H4	0.9°	0.0°
C22	C7	N6	C25	126.2°	119.2°
C22	C7	N6	H2	115.8°	119.2°
C22	C7	C25	H2	125.0°	121.6°
C22	C7	C25	O26	14.1°	81.0°
C22	C7	C25	O27	166.1°	99.0°
C22	C7	N6	H3	179.6°	179.9°
C19	C11	C10	H7	180.0°	180.0°
C11	C19	C20	C8	0.1°	0.0°
C19	C11	C10	C9	0.2°	0.0°
C19	C11	C10	H6	179.7°	180.0°
C11	C19	N12	H8	1.0°	0.1°
C20	C19	C11	C10	0.1°	0.0°
C19	C20	C8	C9	0.1°	0.0°
C19	C20	C8	H4	179.9°	180.0°
C20	C19	C11	H7	179.9°	180.0°
C20	C19	N12	H8	179.5°	180.0°
N6	C7	C25	H2	118.2°	121.6°
N6	C7	C25	O26	102.8°	35.8°
N6	C7	C25	O27	77.1°	144.2°
C11	C10	C9	H6	180.0°	180.0°
C11	C10	C9	C8	0.2°	0.0°
C11	C10	C9	H5	179.8°	180.0°
C20	C8	C9	C10	0.0°	0.0°
C20	C8	C9	H4	180.0°	180.0°
C20	C8	C9	H5	180.0°	180.0°
C7	C25	O26	O27	179.9°	180.0°
C7	C25	O27	H1	179.9°	180.0°
C25	C7	N6	H3	53.5°	60.9°
O26	C25	O27	H1	0.0°	0.0°
O26	C25	C7	H2	139.0°	157.3°
O27	C25	C7	H2	41.1°	22.6°
C10	C9	C8	H5	180.0°	180.0°
C10	C9	C8	H4	179.9°	180.0°
C9	C10	C11	H7	179.8°	180.0°
C8	C9	C10	H6	179.8°	179.9°
H2	C7	N6	H3	64.6°	60.7°
H4	C8	C9	H5	0.1°	0.0°
H5	C9	C10	H6	0.2°	0.1°
H6	C10	C11	H7	0.3°	0.0°
H10	C1	C2	H11	0.1°	0.1°
H11	C2	C3	H12	0.0°	0.1°
H12	C3	C4	H13	0.0°	0.0°

Definition date:	2012-05-09
Last modified:	2012-08-03
Release status:	REL
Processing site:	RCSB
Derived from:	4EIQ