BKI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	doub	1.38Å	1.38Å	Aromatic
C	C5	sing	1.38Å	1.38Å	Aromatic
N	C3	sing	1.40Å	1.44Å
N	C6	sing	1.37Å	1.38Å	Aromatic
N	C9	sing	1.37Å	1.38Å	Aromatic
O	C11	doub	1.22Å	1.23Å
BR	C15	sing	1.89Å	1.90Å
C1	C2	sing	1.38Å	1.39Å	Aromatic
N1	C9	sing	1.34Å	1.36Å
N1	C10	doub	1.30Å	1.31Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
N2	C10	sing	1.36Å	1.36Å
N2	C11	sing	1.35Å	1.39Å
C3	C4	sing	1.39Å	1.40Å	Aromatic
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.36Å	1.37Å	Aromatic
C7	C8	sing	1.47Å	1.44Å	Aromatic
C7	C12	sing	1.48Å	1.48Å
C8	C9	doub	1.40Å	1.43Å	Aromatic
C8	C11	sing	1.41Å	1.44Å
C12	C13	doub	1.39Å	1.39Å	Aromatic
C12	C17	sing	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C16	C17	doub	1.38Å	1.38Å	Aromatic
C	H	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
N2	HN2	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C	C5	120.0°	120.1°
C	C1	C2	120.4°	120.1°
C1	C	H	120.0°	120.0°
C	C1	H1	119.8°	120.0°
C	C5	C4	120.3°	120.1°
C5	C	H	120.0°	119.9°
C	C5	H5	119.8°	119.9°
C3	N	C6	123.7°	124.9°
C3	N	C9	127.7°	124.8°
N	C3	C2	119.7°	120.0°
N	C3	C4	120.3°	120.1°
C6	N	C9	108.6°	110.4°
N	C6	C7	110.9°	109.4°
N	C6	H6	124.6°	125.3°
N	C9	N1	125.4°	133.5°
N	C9	C8	107.5°	107.5°
O	C11	N2	120.5°	121.0°
O	C11	C8	126.4°	120.9°
BR	C15	C14	119.3°	119.9°
BR	C15	C16	119.5°	119.9°
C1	C2	C3	119.7°	119.9°
C2	C1	H1	119.8°	119.9°
C1	C2	H2	120.2°	120.0°
C9	N1	C10	113.3°	121.3°
N1	C9	C8	127.1°	119.0°
N1	C10	N2	125.2°	122.4°
N1	C10	H10	117.4°	118.8°
C2	C3	C4	120.0°	119.9°
C3	C2	H2	120.2°	120.1°
C10	N2	C11	124.6°	120.2°
C10	N2	HN2	117.7°	119.9°
N2	C10	H10	117.4°	118.8°
N2	C11	C8	113.1°	118.1°
C11	N2	HN2	117.7°	119.9°
C3	C4	C5	119.6°	119.9°
C3	C4	H4	120.2°	120.0°
C5	C4	H4	120.2°	120.0°
C4	C5	H5	119.9°	120.0°
C6	C7	C8	106.1°	106.5°
C6	C7	C12	123.6°	126.8°
C7	C6	H6	124.5°	125.3°
C8	C7	C12	130.3°	126.8°
C7	C8	C9	106.9°	106.3°
C7	C8	C11	136.5°	134.7°
C7	C12	C13	120.3°	120.1°
C7	C12	C17	121.1°	120.1°
C9	C8	C11	116.6°	119.0°
C13	C12	C17	118.6°	119.8°
C12	C13	C14	121.1°	119.9°
C12	C13	H13	119.4°	120.1°
C12	C17	C16	120.8°	119.9°
C12	C17	H17	119.6°	120.1°
C13	C14	C15	119.0°	120.1°
C14	C13	H13	119.4°	120.0°
C13	C14	H14	120.5°	120.0°
C14	C15	C16	121.2°	120.2°
C15	C14	H14	120.5°	119.9°
C15	C16	C17	119.2°	120.1°
C15	C16	H16	120.4°	119.9°
C17	C16	H16	120.4°	120.0°
C16	C17	H17	119.6°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C5	H	180.0°	179.6°
C	C1	C2	H1	180.0°	180.0°
C	C1	C2	C3	0.7°	0.1°
C1	C	C5	C4	0.4°	0.1°
C	C1	C2	H2	179.3°	179.9°
C1	C	C5	H5	179.6°	180.0°
C5	C	C1	C2	0.0°	0.1°
C	C5	C4	C3	0.2°	0.0°
C	C5	C4	H5	180.0°	179.9°
C5	C	C1	H1	180.0°	179.9°
C	C5	C4	H4	179.8°	179.9°
C3	N	C6	C9	178.9°	179.8°
N	C3	C2	C1	176.6°	180.0°
C3	N	C9	N1	2.4°	0.0°
N	C3	C2	C4	177.5°	180.0°
N	C3	C4	C5	177.1°	179.9°
C3	N	C6	C7	179.3°	180.0°
C3	N	C9	C8	179.3°	179.9°
N	C3	C2	H2	3.4°	0.0°
N	C3	C4	H4	3.0°	0.0°
C3	N	C6	H6	0.7°	0.0°
C6	N	C9	N1	178.7°	179.8°
C6	N	C3	C2	66.5°	50.0°
C6	N	C3	C4	111.0°	130.0°
N	C6	C7	H6	180.0°	179.9°
N	C6	C7	C8	0.2°	0.0°
N	C6	C7	C12	179.4°	180.0°
C6	N	C9	C8	0.4°	0.4°
N	C9	N1	C8	178.0°	179.8°
N	C9	N1	C10	178.0°	180.0°
C9	N	C3	C2	112.2°	129.7°
C9	N	C3	C4	70.3°	50.3°
C9	N	C6	C7	0.4°	0.2°
N	C9	C8	C7	0.2°	0.4°
N	C9	C8	C11	179.2°	179.8°
C9	N	C6	H6	179.6°	179.7°
O	C11	N2	C10	176.5°	179.2°
O	C11	N2	C8	177.7°	180.0°
O	C11	C8	C7	3.9°	0.0°
O	C11	C8	C9	174.7°	179.8°
O	C11	N2	HN2	3.5°	0.3°
BR	C15	C14	C13	180.0°	180.0°
BR	C15	C14	C16	179.0°	180.0°
BR	C15	C16	C17	179.7°	179.8°
BR	C15	C14	H14	0.0°	0.0°
BR	C15	C16	H16	0.3°	0.1°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.9°	0.0°
C2	C1	C	H	180.0°	179.7°
C9	N1	C10	N2	1.9°	0.8°
N1	C9	C8	C7	178.5°	179.8°
N1	C9	C8	C11	2.5°	0.1°
C9	N1	C10	H10	178.1°	180.0°
N1	C10	N2	H10	180.0°	179.2°
N1	C10	N2	C11	1.4°	1.2°
C10	N1	C9	C8	0.1°	0.2°
N1	C10	N2	HN2	178.6°	180.0°
C2	C3	C4	C5	0.5°	0.0°
C3	C2	C1	H1	179.3°	180.0°
C2	C3	C4	H4	179.5°	180.0°
C10	N2	C11	HN2	180.0°	178.9°
C10	N2	C11	C8	1.2°	0.9°
N2	C11	C8	C7	178.6°	180.0°
N2	C11	C8	C9	2.8°	0.3°
C11	N2	C10	H10	178.6°	179.6°
C3	C4	C5	H4	180.0°	179.9°
C4	C3	C2	H2	179.1°	180.0°
C3	C4	C5	H5	179.8°	179.9°
C4	C5	C	H	179.6°	179.7°
C6	C7	C8	C12	179.2°	180.0°
C6	C7	C8	C9	0.0°	0.3°
C6	C7	C8	C11	178.7°	180.0°
C6	C7	C12	C13	31.6°	49.9°
C6	C7	C12	C17	148.8°	129.8°
C7	C8	C9	C11	179.0°	179.8°
C8	C7	C12	C13	147.4°	130.0°
C8	C7	C12	C17	32.1°	50.3°
C8	C7	C6	H6	179.8°	180.0°
C12	C7	C8	C9	179.1°	179.8°
C12	C7	C8	C11	0.5°	0.0°
C7	C12	C13	C17	179.6°	179.7°
C7	C12	C13	C14	178.5°	180.0°
C7	C12	C17	C16	178.8°	179.8°
C12	C7	C6	H6	0.5°	0.1°
C7	C12	C13	H13	1.5°	0.1°
C7	C12	C17	H17	1.2°	0.0°
C8	C11	N2	HN2	178.8°	179.7°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.2°	0.0°
C13	C12	C17	C16	0.8°	0.5°
C12	C13	C14	H14	179.8°	180.0°
C13	C12	C17	H17	179.2°	179.7°
C17	C12	C13	C14	1.1°	0.3°
C12	C17	C16	C15	0.4°	0.5°
C12	C17	C16	H17	180.0°	179.8°
C17	C12	C13	H13	178.9°	179.8°
C12	C17	C16	H16	179.7°	179.7°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	1.0°	0.0°
C14	C15	C16	C17	1.3°	0.2°
C15	C14	C13	H13	179.8°	180.0°
C14	C15	C16	H16	178.7°	179.9°
C15	C16	C17	H16	180.0°	179.8°
C16	C15	C14	H14	179.0°	180.0°
C15	C16	C17	H17	179.6°	179.7°
H	C	C1	H1	0.0°	0.3°
H	C	C5	H5	0.5°	0.4°
H1	C1	C2	H2	0.7°	0.0°
HN2	N2	C10	H10	1.4°	0.8°
H4	C4	C5	H5	0.2°	0.0°
H13	C13	C14	H14	0.2°	0.0°
H16	C16	C17	H17	0.4°	0.1°

Release date:	2016-01-20
Definition date:	2014-10-30
Last modified:	2016-01-15
Release status:	REL
Processing site:	EBI
Derived from:	4D4J