BKV

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	C7	sing	1.37Å	1.38Å	Aromatic
N	C8	sing	1.37Å	1.39Å	Aromatic
N	C12	sing	1.40Å	1.44Å
O	C10	doub	1.22Å	1.23Å
BR	C15	sing	1.89Å	1.90Å
C1	C2	sing	1.38Å	1.39Å	Aromatic
N1	C10	sing	1.35Å	1.39Å
N1	C11	sing	1.36Å	1.36Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
N2	C8	sing	1.34Å	1.37Å
N2	C11	doub	1.30Å	1.32Å
C3	C4	sing	1.39Å	1.39Å	Aromatic
C3	C6	sing	1.48Å	1.48Å
C4	C5	doub	1.38Å	1.39Å	Aromatic
C6	C7	doub	1.36Å	1.37Å	Aromatic
C6	C9	sing	1.47Å	1.44Å	Aromatic
C8	C9	doub	1.40Å	1.40Å	Aromatic
C9	C10	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
N1	HN1	sing	0.97Å	1.00Å
C2	H2	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C11	H11	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	119.7°	120.3°
C	C1	C2	120.3°	120.1°
C1	C	H	120.1°	119.9°
C	C1	H1	119.9°	119.9°
C	C5	C4	120.3°	120.1°
C5	C	H	120.1°	119.9°
C	C5	H5	119.9°	119.9°
C7	N	C8	108.1°	110.3°
C7	N	C12	123.9°	124.8°
N	C7	C6	110.5°	109.4°
N	C7	H7	124.8°	125.3°
C8	N	C12	128.0°	124.9°
N	C8	N2	125.3°	133.5°
N	C8	C9	107.9°	107.5°
N	C12	C13	120.2°	120.1°
N	C12	C17	119.8°	120.0°
O	C10	N1	121.1°	120.9°
O	C10	C9	125.8°	121.0°
BR	C15	C14	119.3°	119.9°
BR	C15	C16	119.1°	119.9°
C1	C2	C3	120.6°	119.9°
C2	C1	H1	119.9°	120.0°
C1	C2	H2	119.7°	120.0°
C10	N1	C11	124.1°	120.2°
N1	C10	C9	113.1°	118.1°
C10	N1	HN1	117.9°	119.9°
N1	C11	N2	125.0°	122.4°
C11	N1	HN1	118.0°	119.9°
N1	C11	H11	117.5°	118.8°
C2	C3	C4	118.7°	119.8°
C2	C3	C6	120.5°	120.1°
C3	C2	H2	119.7°	120.1°
C8	N2	C11	113.2°	121.4°
N2	C8	C9	126.8°	118.9°
N2	C11	H11	117.5°	118.8°
C4	C3	C6	120.8°	120.1°
C3	C4	C5	120.4°	119.9°
C3	C4	H4	119.8°	120.1°
C3	C6	C7	123.7°	126.7°
C3	C6	C9	130.2°	126.8°
C5	C4	H4	119.8°	120.0°
C4	C5	H5	119.8°	120.0°
C7	C6	C9	106.1°	106.4°
C6	C7	H7	124.7°	125.3°
C6	C9	C8	107.4°	106.3°
C6	C9	C10	134.8°	134.7°
C8	C9	C10	117.8°	119.0°
C13	C12	C17	119.9°	119.9°
C12	C13	C14	120.1°	119.9°
C12	C13	H13	119.9°	120.0°
C12	C17	C16	120.2°	119.9°
C12	C17	H17	119.9°	120.1°
C13	C14	C15	118.9°	120.1°
C14	C13	H13	120.0°	120.1°
C13	C14	H14	120.6°	119.9°
C14	C15	C16	121.7°	120.1°
C15	C14	H14	120.5°	120.0°
C15	C16	C17	119.2°	120.0°
C15	C16	H16	120.4°	120.0°
C17	C16	H16	120.4°	120.0°
C16	C17	H17	119.9°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C	C5	H	180.0°	179.7°
C	C1	C2	H1	180.0°	180.0°
C	C1	C2	C3	0.1°	0.0°
C1	C	C5	C4	0.3°	0.1°
C	C1	C2	H2	179.9°	180.0°
C1	C	C5	H5	179.7°	180.0°
C5	C	C1	C2	0.6°	0.0°
C	C5	C4	C3	0.7°	0.0°
C	C5	C4	H5	180.0°	179.9°
C5	C	C1	H1	179.4°	179.9°
C	C5	C4	H4	179.3°	180.0°
C7	N	C8	C12	179.3°	179.7°
C7	N	C8	N2	179.6°	179.9°
N	C7	C6	C3	180.0°	179.9°
N	C7	C6	H7	180.0°	180.0°
N	C7	C6	C9	1.5°	0.0°
C7	N	C8	C9	0.0°	0.0°
C7	N	C12	C13	46.1°	50.0°
C7	N	C12	C17	136.6°	129.8°
N	C8	N2	C9	179.5°	179.9°
N	C8	N2	C11	178.1°	180.0°
C8	N	C7	C6	1.0°	0.0°
N	C8	C9	C6	0.9°	0.1°
N	C8	C9	C10	178.9°	180.0°
C8	N	C12	C13	134.8°	129.7°
C8	N	C12	C17	42.6°	50.6°
C8	N	C7	H7	179.1°	180.0°
C12	N	C8	N2	0.3°	0.4°
C12	N	C7	C6	179.7°	179.7°
C12	N	C8	C9	179.2°	179.7°
N	C12	C13	C17	177.3°	179.8°
N	C12	C13	C14	175.7°	180.0°
N	C12	C17	C16	175.5°	179.7°
C12	N	C7	H7	0.2°	0.3°
N	C12	C13	H13	4.3°	0.0°
N	C12	C17	H17	4.5°	0.0°
O	C10	N1	C9	180.0°	179.9°
O	C10	N1	C11	178.7°	180.0°
O	C10	C9	C6	0.9°	0.0°
O	C10	C9	C8	179.3°	179.9°
O	C10	N1	HN1	1.3°	0.1°
BR	C15	C14	C13	179.2°	180.0°
BR	C15	C14	C16	179.1°	180.0°
BR	C15	C16	C17	179.4°	179.7°
BR	C15	C14	H14	0.8°	0.0°
BR	C15	C16	H16	0.6°	0.1°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.8°	0.0°
C1	C2	C3	C6	176.6°	180.0°
C2	C1	C	H	179.3°	179.7°
C10	N1	C11	HN1	180.0°	179.9°
C10	N1	C11	N2	0.6°	0.1°
N1	C10	C9	C6	179.1°	179.9°
N1	C10	C9	C8	0.7°	0.0°
C10	N1	C11	H11	179.4°	179.9°
N1	C11	N2	C8	0.7°	0.0°
N1	C11	N2	H11	180.0°	180.0°
C11	N1	C10	C9	1.3°	0.1°
C2	C3	C4	C6	177.4°	180.0°
C2	C3	C4	C5	1.2°	0.0°
C2	C3	C6	C7	128.8°	50.0°
C2	C3	C6	C9	49.3°	129.9°
C3	C2	C1	H1	179.9°	180.0°
C2	C3	C4	H4	178.8°	180.0°
N2	C8	C9	C6	179.5°	180.0°
N2	C8	C9	C10	0.7°	0.1°
C8	N2	C11	H11	179.3°	180.0°
C11	N2	C8	C9	1.4°	0.1°
N2	C11	N1	HN1	179.4°	179.9°
C3	C4	C5	H4	180.0°	180.0°
C4	C3	C6	C7	48.6°	130.0°
C4	C3	C6	C9	133.3°	50.1°
C4	C3	C2	H2	179.2°	180.0°
C3	C4	C5	H5	179.3°	180.0°
C6	C3	C4	C5	176.2°	180.0°
C3	C6	C7	C9	178.5°	179.9°
C3	C6	C9	C8	179.9°	180.0°
C3	C6	C9	C10	0.1°	0.1°
C6	C3	C2	H2	3.4°	0.0°
C6	C3	C4	H4	3.8°	0.0°
C3	C6	C7	H7	0.0°	0.1°
C4	C5	C	H	179.7°	179.7°
C7	C6	C9	C8	1.5°	0.0°
C7	C6	C9	C10	178.3°	180.0°
C6	C9	C8	C10	179.8°	180.0°
C9	C6	C7	H7	178.5°	180.0°
C9	C10	N1	HN1	178.7°	180.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C13	C12	C17	C16	1.8°	0.5°
C12	C13	C14	H14	179.9°	180.0°
C13	C12	C17	H17	178.2°	179.7°
C17	C12	C13	C14	1.6°	0.3°
C12	C17	C16	C15	0.3°	0.5°
C12	C17	C16	H17	180.0°	179.7°
C17	C12	C13	H13	178.4°	179.8°
C12	C17	C16	H16	179.7°	179.7°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	1.7°	0.0°
C14	C15	C16	C17	1.5°	0.3°
C15	C14	C13	H13	179.9°	180.0°
C14	C15	C16	H16	178.5°	180.0°
C15	C16	C17	H16	180.0°	179.8°
C16	C15	C14	H14	178.3°	180.0°
C15	C16	C17	H17	179.7°	179.7°
H	C	C1	H1	0.6°	0.3°
H	C	C5	H5	0.3°	0.3°
H1	C1	C2	H2	0.1°	0.0°
HN1	N1	C11	H11	0.6°	0.0°
H4	C4	C5	H5	0.7°	0.0°
H13	C13	C14	H14	0.1°	0.0°
H16	C16	C17	H17	0.3°	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:	4D4M