F49

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C13	doub	1.35Å	1.39Å
C11	C9	sing	1.42Å	1.40Å
C13	N12	sing	1.37Å	1.34Å
O18	C9	doub	1.22Å	1.26Å
C9	N8	sing	1.35Å	1.35Å
N12	C19	sing	1.47Å	1.47Å
N12	C10	sing	1.35Å	1.35Å
C19	C20	sing	1.51Å	1.51Å
O21	C20	doub	1.21Å	1.25Å
C20	O22	sing	1.34Å	1.25Å
N8	C10	sing	1.35Å	1.35Å
N8	C7	sing	1.47Å	1.47Å
C10	O23	doub	1.22Å	1.25Å
C25	O24	sing	1.43Å	1.42Å
BR4	C2	sing	1.89Å	1.89Å
BR5	C4	sing	1.89Å	1.88Å
C2	C4	doub	1.38Å	1.37Å	Aromatic
C2	C1	sing	1.38Å	1.39Å	Aromatic
C7	C1	sing	1.51Å	1.51Å
C4	C6	sing	1.38Å	1.36Å	Aromatic
C1	C3	doub	1.39Å	1.39Å	Aromatic
C6	C5	doub	1.38Å	1.37Å	Aromatic
C6	BR6	sing	1.89Å	1.88Å
C3	C5	sing	1.39Å	1.38Å	Aromatic
C3	O24	sing	1.36Å	1.39Å
C5	BR7	sing	1.89Å	1.86Å
C19	H1	sing	1.09Å	1.10Å
C19	H2	sing	1.09Å	1.10Å
O22	H3	sing	0.97Å	0.95Å
C13	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C25	H8	sing	1.09Å	1.10Å
C25	H9	sing	1.09Å	1.10Å
C25	H10	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C11	C9	119.7°	119.1°
C11	C13	N12	118.9°	119.7°
C11	C13	H4	120.5°	120.1°
C13	C11	H5	120.2°	120.4°
C11	C9	O18	119.4°	120.3°
C11	C9	N8	119.1°	119.4°
C9	C11	H5	120.2°	120.5°
C13	N12	C19	119.9°	119.7°
C13	N12	C10	120.4°	120.6°
N12	C13	H4	120.6°	120.2°
O18	C9	N8	121.4°	120.3°
C9	N8	C10	119.6°	120.3°
C9	N8	C7	122.7°	119.9°
C19	N12	C10	119.7°	119.7°
N12	C19	C20	106.1°	109.5°
N12	C19	H1	110.3°	109.4°
N12	C19	H2	110.3°	109.4°
N12	C10	N8	122.2°	120.9°
N12	C10	O23	119.3°	119.5°
C19	C20	O21	119.9°	120.1°
C19	C20	O22	118.6°	120.0°
C20	C19	H1	110.3°	109.5°
C20	C19	H2	110.3°	109.5°
O21	C20	O22	121.5°	120.0°
C20	O22	H3	109.5°	117.0°
C10	N8	C7	117.6°	119.8°
N8	C10	O23	118.5°	119.6°
N8	C7	C1	115.0°	109.5°
N8	C7	H6	108.1°	109.5°
N8	C7	H7	108.1°	109.4°
C25	O24	C3	120.6°	117.0°
O24	C25	H8	109.5°	109.5°
O24	C25	H9	109.5°	109.5°
O24	C25	H10	109.4°	109.5°
BR4	C2	C4	114.0°	120.0°
BR4	C2	C1	124.8°	120.0°
BR5	C4	C2	117.7°	119.9°
BR5	C4	C6	122.1°	120.0°
C4	C2	C1	121.2°	120.0°
C2	C4	C6	120.2°	120.1°
C2	C1	C7	122.2°	120.0°
C2	C1	C3	119.0°	120.0°
C7	C1	C3	118.8°	120.0°
C1	C7	H6	108.0°	109.5°
C1	C7	H7	108.0°	109.5°
C4	C6	C5	118.4°	120.0°
C4	C6	BR6	120.3°	120.0°
C1	C3	C5	117.5°	119.9°
C1	C3	O24	122.3°	120.0°
C5	C6	BR6	121.2°	119.9°
C6	C5	C3	123.6°	119.9°
C6	C5	BR7	117.6°	120.1°
C5	C3	O24	120.1°	120.1°
C3	C5	BR7	118.8°	120.0°
H1	C19	H2	109.5°	109.5°
H6	C7	H7	109.5°	109.5°
H8	C25	H9	109.4°	109.5°
H8	C25	H10	109.5°	109.4°
H9	C25	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C11	C9	H5	180.0°	179.9°
C11	C13	N12	H4	180.0°	179.9°
C13	C11	C9	O18	179.6°	180.0°
C13	C11	C9	N8	0.2°	0.2°
C11	C13	N12	C19	178.9°	180.0°
C11	C13	N12	C10	0.6°	0.1°
C9	C11	C13	N12	0.4°	0.1°
C11	C9	O18	N8	179.8°	179.8°
C11	C9	N8	C10	0.2°	0.5°
C11	C9	N8	C7	179.4°	180.0°
C9	C11	C13	H4	179.6°	180.0°
C13	N12	C19	C10	178.3°	180.0°
C13	N12	C19	C20	93.2°	90.0°
C13	N12	C10	N8	0.6°	0.2°
C13	N12	C10	O23	179.7°	179.9°
C13	N12	C19	H1	147.4°	30.1°
C13	N12	C19	H2	26.3°	150.0°
N12	C13	C11	H5	179.6°	180.0°
O18	C9	N8	C10	179.7°	179.8°
O18	C9	N8	C7	0.4°	0.2°
O18	C9	C11	H5	0.3°	0.0°
C9	N8	C10	N12	0.3°	0.5°
C9	N8	C10	C7	179.3°	179.5°
C9	N8	C10	O23	179.9°	179.8°
C9	N8	C7	C1	54.8°	83.8°
N8	C9	C11	H5	179.8°	179.7°
C9	N8	C7	H6	175.6°	156.1°
C9	N8	C7	H7	66.0°	36.1°
N12	C19	C20	H1	119.5°	120.0°
N12	C19	C20	H2	119.5°	120.0°
N12	C19	C20	O21	163.3°	0.1°
N12	C19	C20	O22	16.0°	180.0°
C19	N12	C10	N8	178.9°	179.7°
C19	N12	C10	O23	1.4°	0.0°
N12	C19	H1	H2	121.6°	119.9°
C19	N12	C13	H4	1.1°	0.1°
C10	N12	C19	C20	85.2°	90.0°
N12	C10	N8	O23	179.8°	179.7°
N12	C10	N8	C7	179.6°	180.0°
C10	N12	C19	H1	34.3°	150.0°
C10	N12	C19	H2	155.4°	30.0°
C10	N12	C13	H4	179.4°	180.0°
C19	C20	O21	O22	179.3°	179.9°
C20	C19	H1	H2	121.6°	120.1°
C19	C20	O22	H3	179.3°	179.9°
O21	C20	C19	H1	77.2°	119.9°
O21	C20	C19	H2	43.9°	120.0°
O21	C20	O22	H3	0.0°	0.0°
O22	C20	C19	H1	103.5°	60.0°
O22	C20	C19	H2	135.5°	60.1°
C10	N8	C7	C1	125.9°	96.6°
C10	N8	C7	H6	5.1°	23.4°
C10	N8	C7	H7	113.3°	143.4°
C7	N8	C10	O23	0.6°	0.3°
N8	C7	C1	C2	57.6°	101.6°
N8	C7	C1	H6	120.8°	120.0°
N8	C7	C1	H7	120.8°	119.9°
N8	C7	C1	C3	122.7°	78.7°
N8	C7	H6	H7	117.5°	119.9°
C25	O24	C3	C1	100.1°	90.0°
C25	O24	C3	C5	79.9°	90.0°
O24	C25	H8	H9	120.0°	120.0°
O24	C25	H8	H10	120.0°	120.0°
O24	C25	H9	H10	120.0°	120.0°
BR4	C2	C4	BR5	0.6°	0.2°
BR4	C2	C4	C1	180.0°	179.6°
BR4	C2	C1	C7	0.3°	0.3°
BR4	C2	C4	C6	179.4°	180.0°
BR4	C2	C1	C3	179.9°	180.0°
BR5	C4	C2	C6	180.0°	179.8°
BR5	C4	C2	C1	179.4°	179.8°
BR5	C4	C6	C5	179.6°	180.0°
BR5	C4	C6	BR6	0.1°	0.0°
C4	C2	C1	C7	179.7°	179.8°
C4	C2	C1	C3	0.1°	0.5°
C2	C4	C6	C5	0.4°	0.2°
C2	C4	C6	BR6	179.9°	179.8°
C2	C1	C7	C3	179.7°	179.7°
C1	C2	C4	C6	0.6°	0.4°
C2	C1	C3	C5	0.6°	0.2°
C2	C1	C3	O24	179.4°	179.7°
C2	C1	C7	H6	63.2°	138.4°
C2	C1	C7	H7	178.4°	18.4°
C7	C1	C3	C5	179.6°	179.9°
C7	C1	C3	O24	0.3°	0.0°
C1	C7	H6	H7	117.4°	120.0°
C4	C6	C5	BR6	179.5°	179.9°
C4	C6	C5	C3	0.3°	0.1°
C4	C6	C5	BR7	179.8°	179.9°
C1	C3	C5	C6	0.8°	0.0°
C1	C3	C5	O24	180.0°	180.0°
C1	C3	C5	BR7	179.6°	180.0°
C3	C1	C7	H6	116.5°	41.3°
C3	C1	C7	H7	1.8°	161.4°
C6	C5	C3	BR7	179.6°	180.0°
C6	C5	C3	O24	179.2°	180.0°
BR6	C6	C5	C3	179.2°	180.0°
BR6	C6	C5	BR7	0.3°	0.0°
O24	C3	C5	BR7	0.3°	0.0°
C3	O24	C25	H8	180.0°	180.0°
C3	O24	C25	H9	60.0°	60.0°
C3	O24	C25	H10	60.0°	60.0°
H4	C13	C11	H5	0.4°	0.1°
H8	C25	H9	H10	120.0°	120.0°

Release date:	2015-11-18
Definition date:	2015-02-04
Last modified:	2015-11-13
Release status:	REL
Processing site:	EBI
Derived from:	4XZI