SNB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C16	sing	1.74Å	1.78Å
C16	C2	sing	1.39Å	1.38Å	Aromatic
C16	C15	doub	1.38Å	1.39Å	Aromatic
C2	O	sing	1.36Å	1.37Å
C2	C3	doub	1.39Å	1.40Å	Aromatic
O	C1	sing	1.43Å	1.43Å
C15	C14	sing	1.39Å	1.39Å	Aromatic
C14	C4	doub	1.40Å	1.39Å	Aromatic
C14	C7	sing	1.48Å	1.49Å
C4	C3	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.51Å	1.51Å
C7	N	doub	1.30Å	1.27Å
C7	C8	sing	1.48Å	1.51Å
N	C6	sing	1.46Å	1.46Å
C6	C5	sing	1.53Å	1.53Å
C8	C13	sing	1.39Å	1.39Å	Aromatic
C8	C9	doub	1.39Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.39Å	Aromatic
C12	BR	sing	1.89Å	1.89Å
C12	C11	sing	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C13	H13	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C16	C2	119.9°	119.9°
CL	C16	C15	119.4°	119.9°
C2	C16	C15	120.7°	120.1°
C16	C2	O	119.0°	119.9°
C16	C2	C3	120.1°	120.3°
C16	C15	C14	119.2°	119.6°
C16	C15	H15	120.4°	120.2°
O	C2	C3	120.9°	119.9°
C2	O	C1	118.9°	117.0°
C2	C3	C4	119.4°	119.8°
C2	C3	H3	120.3°	120.1°
O	C1	H11C	109.5°	109.5°
O	C1	H12C	109.5°	109.5°
O	C1	H13C	109.4°	109.5°
C15	C14	C4	120.6°	120.1°
C15	C14	C7	121.3°	121.3°
C14	C15	H15	120.4°	120.2°
C4	C14	C7	118.2°	118.6°
C14	C4	C3	120.0°	120.1°
C14	C4	C5	120.0°	118.8°
C14	C7	N	116.7°	119.6°
C14	C7	C8	121.5°	120.2°
C3	C4	C5	120.0°	121.2°
C4	C3	H3	120.3°	120.1°
C4	C5	C6	110.8°	109.5°
C4	C5	H51C	109.0°	109.5°
C4	C5	H52C	108.7°	109.5°
N	C7	C8	121.7°	120.2°
C7	N	C6	128.3°	122.0°
C7	C8	C13	119.9°	120.2°
C7	C8	C9	121.3°	120.1°
N	C6	C5	107.4°	111.2°
N	C6	H61C	110.2°	109.2°
N	C6	H62C	110.6°	109.1°
C6	C5	H51C	109.0°	109.5°
C6	C5	H52C	108.8°	109.5°
C5	C6	H61C	110.1°	109.1°
C5	C6	H62C	110.6°	109.1°
C13	C8	C9	118.8°	119.7°
C8	C13	C12	120.1°	119.8°
C8	C13	H13	119.9°	120.1°
C8	C9	C10	121.9°	119.9°
C8	C9	H9	119.0°	120.0°
C13	C12	BR	118.8°	119.9°
C13	C12	C11	120.5°	120.1°
C12	C13	H13	119.9°	120.1°
BR	C12	C11	120.7°	120.0°
C12	C11	C10	120.1°	120.3°
C12	C11	H11	119.9°	119.8°
C11	C10	C9	118.5°	120.1°
C10	C11	H11	119.9°	119.9°
C11	C10	H10	120.8°	119.9°
C10	C9	H9	119.1°	120.1°
C9	C10	H10	120.7°	119.9°
H11C	C1	H12C	109.5°	109.5°
H11C	C1	H13C	109.5°	109.5°
H12C	C1	H13C	109.5°	109.5°
H51C	C5	H52C	110.5°	109.4°
H61C	C6	H62C	107.9°	109.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C16	C2	C15	179.9°	179.7°
CL	C16	C2	O	0.7°	0.0°
CL	C16	C2	C3	179.7°	180.0°
CL	C16	C15	C14	179.7°	180.0°
CL	C16	C15	H15	0.3°	0.1°
C16	C2	O	C3	179.0°	180.0°
C16	C2	O	C1	163.5°	180.0°
C2	C16	C15	C14	0.1°	0.3°
C16	C2	C3	C4	0.4°	0.0°
C2	C16	C15	H15	179.9°	179.7°
C16	C2	C3	H3	179.6°	180.0°
C15	C16	C2	O	179.1°	179.7°
C15	C16	C2	C3	0.2°	0.3°
C16	C15	C14	H15	180.0°	179.9°
C16	C15	C14	C4	0.3°	0.0°
C16	C15	C14	C7	179.6°	179.9°
O	C2	C3	C4	179.3°	180.0°
O	C2	C3	H3	0.7°	0.1°
C2	O	C1	H11C	90.8°	60.0°
C2	O	C1	H12C	29.2°	60.0°
C2	O	C1	H13C	149.2°	180.0°
C3	C2	O	C1	15.5°	0.0°
C2	C3	C4	C14	0.6°	0.3°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	C5	179.8°	180.0°
O	C1	H11C	H12C	120.0°	120.0°
O	C1	H11C	H13C	120.0°	120.0°
O	C1	H12C	H13C	120.0°	120.0°
C15	C14	C4	C7	179.3°	179.9°
C15	C14	C4	C3	0.5°	0.3°
C15	C14	C4	C5	179.8°	180.0°
C15	C14	C7	N	164.6°	161.4°
C15	C14	C7	C8	17.2°	18.6°
C14	C4	C3	C5	179.3°	179.7°
C4	C14	C7	N	16.1°	18.7°
C4	C14	C7	C8	162.1°	161.3°
C14	C4	C5	C6	31.7°	33.5°
C4	C14	C15	H15	179.7°	179.9°
C14	C4	C3	H3	179.4°	179.8°
C14	C4	C5	H51C	88.3°	86.5°
C14	C4	C5	H52C	151.2°	153.6°
C7	C14	C4	C3	179.8°	179.8°
C7	C14	C4	C5	0.9°	0.1°
C14	C7	N	C8	178.2°	180.0°
C14	C7	N	C6	5.6°	1.3°
C14	C7	C8	C13	43.2°	31.6°
C14	C7	C8	C9	136.9°	148.7°
C7	C14	C15	H15	0.4°	0.1°
C3	C4	C5	C6	147.6°	146.2°
C3	C4	C5	H51C	92.5°	93.8°
C3	C4	C5	H52C	28.1°	26.1°
C4	C5	C6	N	46.8°	50.3°
C4	C5	C6	H51C	120.0°	120.1°
C4	C5	C6	H52C	119.4°	120.0°
C5	C4	C3	H3	0.2°	0.1°
C4	C5	H51C	H52C	119.5°	120.0°
C4	C5	C6	H61C	73.2°	70.2°
C4	C5	C6	H62C	167.6°	170.7°
C7	N	C6	C5	38.0°	36.6°
N	C7	C8	C13	134.9°	148.4°
N	C7	C8	C9	45.0°	31.3°
C7	N	C6	H61C	82.0°	83.8°
C7	N	C6	H62C	158.8°	157.0°
C8	C7	N	C6	176.3°	178.7°
C7	C8	C13	C9	180.0°	179.8°
C7	C8	C13	C12	179.3°	180.0°
C7	C8	C9	C10	179.1°	179.8°
C7	C8	C13	H13	0.7°	0.0°
C7	C8	C9	H9	0.9°	0.1°
N	C6	C5	H61C	120.0°	120.5°
N	C6	C5	H62C	120.8°	120.4°
N	C6	C5	H51C	73.2°	69.8°
N	C6	C5	H52C	166.2°	170.3°
N	C6	H61C	H62C	120.9°	119.2°
C6	C5	H51C	H52C	119.5°	119.9°
C5	C6	H61C	H62C	120.8°	119.1°
C8	C13	C12	H13	180.0°	180.0°
C8	C13	C12	BR	178.8°	180.0°
C8	C13	C12	C11	1.3°	0.0°
C13	C8	C9	C10	0.9°	0.5°
C13	C8	C9	H9	179.1°	179.7°
C9	C8	C13	C12	0.6°	0.2°
C8	C9	C10	C11	1.7°	0.5°
C8	C9	C10	H9	180.0°	179.8°
C9	C8	C13	H13	179.4°	179.7°
C8	C9	C10	H10	178.3°	179.8°
C13	C12	BR	C11	179.8°	179.9°
C13	C12	C11	C10	0.5°	0.0°
C13	C12	C11	H11	179.4°	180.0°
BR	C12	C11	C10	179.7°	180.0°
BR	C12	C13	H13	1.2°	0.0°
BR	C12	C11	H11	0.4°	0.1°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	C9	1.0°	0.3°
C11	C12	C13	H13	178.6°	180.0°
C12	C11	C10	H10	179.0°	180.0°
C11	C10	C9	H10	180.0°	179.7°
C11	C10	C9	H9	178.2°	179.7°
C9	C10	C11	H11	179.0°	179.8°
H11C	C1	H12C	H13C	120.0°	120.0°
H51C	C5	C6	H61C	166.8°	169.7°
H51C	C5	C6	H62C	47.6°	50.6°
H52C	C5	C6	H61C	46.2°	49.8°
H52C	C5	C6	H62C	72.9°	69.3°
H9	C9	C10	H10	1.8°	0.0°
H11	C11	C10	H10	1.0°	0.0°

Definition date:	2009-02-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2WAJ