NNB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C14	sing	1.39Å	1.39Å	Aromatic
C13	C12	doub	1.39Å	1.39Å	Aromatic
C14	C15	doub	1.39Å	1.39Å	Aromatic
C15	BR2	sing	1.90Å	1.90Å
C15	C16	sing	1.39Å	1.39Å	Aromatic
C16	C17	doub	1.39Å	1.39Å	Aromatic
C17	C12	sing	1.39Å	1.39Å	Aromatic
C12	N2	sing	1.33Å	1.33Å
N2	C11	sing	1.33Å	1.33Å
C11	S1	doub	1.63Å	1.63Å
C11	O3	sing	1.36Å	1.36Å
O3	C10	sing	1.43Å	1.43Å
C10	C9	sing	1.53Å	1.53Å
C9	N1	sing	1.47Å	1.47Å
N1	C7	sing	1.33Å	1.33Å
N1	C8	sing	1.33Å	1.33Å
C7	O1	doub	1.23Å	1.23Å
C7	C1	sing	1.39Å	1.39Å
C1	C6	sing	1.39Å	1.39Å	Aromatic
C1	C2	doub	1.39Å	1.39Å	Aromatic
C6	C5	doub	1.39Å	1.39Å	Aromatic
C5	C4	sing	1.39Å	1.39Å	Aromatic
C4	C3	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.39Å	1.39Å	Aromatic
C2	C8	sing	1.38Å	1.38Å
C8	O2	doub	1.23Å	1.23Å
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
N2	H2	sing	1.00Å	1.00Å
C10	H101	sing	1.10Å	1.10Å
C10	H102	sing	1.10Å	1.10Å
C9	H9C1	sing	1.10Å	1.10Å
C9	H9C2	sing	1.10Å	1.10Å
C6	H6	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C13	C12	120.3°	120.3°
C13	C14	C15	119.8°	119.8°
C14	C13	H13	119.8°	119.8°
C13	C14	H14	120.1°	120.1°
C13	C12	C17	119.9°	119.9°
C13	C12	N2	120.8°	120.8°
C12	C13	H13	119.8°	119.8°
C14	C15	BR2	120.6°	120.6°
C14	C15	C16	119.8°	119.8°
C15	C14	H14	120.1°	120.1°
BR2	C15	C16	119.6°	119.6°
C15	C16	C17	120.4°	120.4°
C15	C16	H16	119.8°	119.8°
C16	C17	C12	119.8°	119.8°
C17	C16	H16	119.8°	119.8°
C16	C17	H17	120.1°	120.1°
C17	C12	N2	119.3°	119.3°
C12	C17	H17	120.1°	120.1°
C12	N2	C11	120.7°	120.7°
C12	N2	H2	119.6°	119.6°
N2	C11	S1	119.6°	119.6°
N2	C11	O3	120.6°	120.6°
C11	N2	H2	119.7°	119.7°
S1	C11	O3	119.8°	119.8°
C11	O3	C10	109.0°	109.0°
O3	C10	C9	108.8°	108.8°
O3	C10	H101	109.7°	109.7°
O3	C10	H102	109.9°	109.9°
C10	C9	N1	108.4°	108.4°
C9	C10	H101	109.7°	109.7°
C9	C10	H102	109.9°	109.9°
C10	C9	H9C1	109.8°	109.8°
C10	C9	H9C2	110.1°	110.1°
C9	N1	C7	125.0°	125.0°
C9	N1	C8	125.8°	125.8°
N1	C9	H9C1	109.8°	109.8°
N1	C9	H9C2	110.1°	110.1°
C7	N1	C8	109.2°	109.2°
N1	C7	O1	125.1°	125.1°
N1	C7	C1	109.0°	109.0°
N1	C8	C2	109.5°	109.5°
N1	C8	O2	125.4°	125.4°
O1	C7	C1	125.9°	125.9°
C7	C1	C6	133.5°	133.5°
C7	C1	C2	106.2°	106.2°
C6	C1	C2	120.3°	120.3°
C1	C6	C5	119.2°	119.2°
C1	C6	H6	120.4°	120.4°
C1	C2	C3	120.7°	120.7°
C1	C2	C8	106.1°	106.1°
C6	C5	C4	120.5°	120.5°
C5	C6	H6	120.4°	120.4°
C6	C5	H5	119.8°	119.8°
C5	C4	C3	120.2°	120.2°
C4	C5	H5	119.8°	119.8°
C5	C4	H4	119.9°	119.9°
C4	C3	C2	119.1°	119.1°
C3	C4	H4	119.9°	119.9°
C4	C3	H3	120.4°	120.4°
C3	C2	C8	133.2°	133.2°
C2	C3	H3	120.4°	120.4°
C2	C8	O2	125.1°	125.1°
H101	C10	H102	108.9°	109.0°
H9C1	C9	H9C2	108.6°	108.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C13	C12	H13	180.0°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	BR2	179.8°	179.8°
C13	C14	C15	C16	0.4°	0.4°
C14	C13	C12	C17	0.1°	0.1°
C14	C13	C12	N2	179.8°	179.8°
C12	C13	C14	C15	0.2°	0.2°
C13	C12	C17	C16	0.1°	0.1°
C13	C12	C17	N2	179.7°	179.7°
C13	C12	N2	C11	16.7°	16.7°
C12	C13	C14	H14	179.8°	179.8°
C13	C12	C17	H17	179.9°	179.9°
C13	C12	N2	H2	163.3°	163.3°
C14	C15	BR2	C16	179.3°	179.3°
C14	C15	C16	C17	0.4°	0.4°
C15	C14	C13	H13	179.8°	179.8°
C14	C15	C16	H16	179.6°	179.6°
BR2	C15	C16	C17	179.8°	179.8°
BR2	C15	C14	H14	0.2°	0.2°
BR2	C15	C16	H16	0.2°	0.2°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	C12	0.2°	0.2°
C16	C15	C14	H14	179.6°	179.6°
C15	C16	C17	H17	179.8°	179.8°
C16	C17	C12	H17	180.0°	180.0°
C16	C17	C12	N2	179.8°	179.8°
C17	C12	N2	C11	163.6°	163.6°
C17	C12	C13	H13	179.9°	179.9°
C12	C17	C16	H16	179.8°	179.8°
C17	C12	N2	H2	16.4°	16.4°
C12	N2	C11	H2	180.0°	180.0°
C12	N2	C11	S1	179.8°	179.8°
C12	N2	C11	O3	0.4°	0.4°
N2	C12	C13	H13	0.2°	0.2°
N2	C12	C17	H17	0.2°	0.2°
N2	C11	S1	O3	179.9°	179.9°
N2	C11	O3	C10	170.5°	170.5°
S1	C11	O3	C10	9.7°	9.7°
S1	C11	N2	H2	0.2°	0.2°
C11	O3	C10	C9	173.1°	173.1°
O3	C11	N2	H2	179.6°	179.6°
C11	O3	C10	H101	53.1°	53.1°
C11	O3	C10	H102	66.6°	66.6°
O3	C10	C9	H101	120.0°	120.0°
O3	C10	C9	H102	120.3°	120.3°
O3	C10	C9	N1	57.7°	57.7°
O3	C10	H101	H102	120.3°	120.3°
O3	C10	C9	H9C1	62.3°	62.3°
O3	C10	C9	H9C2	178.2°	178.2°
C10	C9	N1	H9C1	120.0°	120.0°
C10	C9	N1	H9C2	120.4°	120.4°
C10	C9	N1	C7	76.3°	76.3°
C10	C9	N1	C8	101.2°	101.2°
C9	C10	H101	H102	120.3°	120.3°
C10	C9	H9C1	H9C2	120.4°	120.4°
C9	N1	C7	C8	177.9°	177.9°
C9	N1	C7	O1	1.7°	1.7°
C9	N1	C7	C1	178.7°	178.7°
C9	N1	C8	C2	178.6°	178.6°
C9	N1	C8	O2	1.9°	1.9°
N1	C9	C10	H101	177.7°	177.7°
N1	C9	C10	H102	62.6°	62.6°
N1	C9	H9C1	H9C2	120.5°	120.5°
N1	C7	O1	C1	179.5°	179.5°
N1	C7	C1	C6	179.3°	179.3°
N1	C7	C1	C2	0.6°	0.6°
C7	N1	C8	C2	0.7°	0.7°
C7	N1	C8	O2	179.8°	179.8°
C7	N1	C9	H9C1	163.7°	163.7°
C7	N1	C9	H9C2	44.1°	44.1°
C8	N1	C7	O1	179.6°	179.6°
C8	N1	C7	C1	0.8°	0.8°
N1	C8	C2	C1	0.3°	0.3°
N1	C8	C2	C3	179.6°	179.6°
N1	C8	C2	O2	179.5°	179.5°
C8	N1	C9	H9C1	18.7°	18.7°
C8	N1	C9	H9C2	138.3°	138.3°
O1	C7	C1	C6	0.3°	0.3°
O1	C7	C1	C2	179.8°	179.8°
C7	C1	C6	C2	179.9°	179.9°
C7	C1	C6	C5	179.5°	179.5°
C7	C1	C2	C3	179.9°	179.9°
C7	C1	C2	C8	0.2°	0.2°
C7	C1	C6	H6	0.5°	0.5°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C4	0.3°	0.3°
C6	C1	C2	C3	0.2°	0.2°
C6	C1	C2	C8	179.7°	179.7°
C1	C6	C5	H5	179.7°	179.7°
C2	C1	C6	C5	0.6°	0.6°
C1	C2	C3	C4	0.5°	0.5°
C1	C2	C3	C8	179.9°	179.9°
C1	C2	C8	O2	179.8°	179.8°
C2	C1	C6	H6	179.4°	179.4°
C1	C2	C3	H3	179.5°	179.5°
C6	C5	C4	H5	180.0°	180.0°
C6	C5	C4	C3	0.4°	0.4°
C6	C5	C4	H4	179.6°	179.6°
C5	C4	C3	H4	180.0°	180.0°
C5	C4	C3	C2	0.8°	0.8°
C4	C5	C6	H6	179.7°	179.7°
C5	C4	C3	H3	179.2°	179.2°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	C8	179.6°	179.6°
C3	C4	C5	H5	179.6°	179.6°
C3	C2	C8	O2	0.1°	0.1°
C2	C3	C4	H4	179.2°	179.2°
C8	C2	C3	H3	0.5°	0.5°
H13	C13	C14	H14	0.2°	0.2°
H16	C16	C17	H17	0.2°	0.2°
H101	C10	C9	H9C1	57.7°	57.7°
H101	C10	C9	H9C2	61.8°	61.9°
H102	C10	C9	H9C1	177.4°	177.4°
H102	C10	C9	H9C2	57.9°	57.9°
H6	C6	C5	H5	0.3°	0.3°
H5	C5	C4	H4	0.4°	0.4°
H4	C4	C3	H3	0.9°	0.9°

Definition date:	2007-11-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2VG6