5T8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL2	C23	sing	1.74Å	1.73Å
C23	C24	doub	1.39Å	1.38Å	Aromatic
C23	C22	sing	1.37Å	1.38Å	Aromatic
C24	N25	sing	1.31Å	1.30Å	Aromatic
C22	C21	doub	1.41Å	1.42Å	Aromatic
N25	C20	doub	1.33Å	1.34Å	Aromatic
C21	C20	sing	1.42Å	1.41Å	Aromatic
C21	C19	sing	1.40Å	1.40Å	Aromatic
C20	C16	sing	1.41Å	1.41Å	Aromatic
C19	C18	doub	1.36Å	1.37Å	Aromatic
C16	N15	sing	1.39Å	1.39Å
C16	C17	doub	1.38Å	1.39Å	Aromatic
C18	C17	sing	1.39Å	1.39Å	Aromatic
N15	C9	sing	1.40Å	1.39Å
N14	C3	sing	1.37Å	1.37Å
C9	C10	doub	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.39Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.37Å	Aromatic
C3	N2	doub	1.28Å	1.28Å
C3	C4	sing	1.50Å	1.51Å
C8	C7	doub	1.38Å	1.38Å	Aromatic
N2	C1	sing	1.46Å	1.47Å
C4	O5	sing	1.43Å	1.45Å
C11	C1	sing	1.51Å	1.51Å
C11	C12	doub	1.38Å	1.38Å	Aromatic
C7	C12	sing	1.38Å	1.39Å	Aromatic
C1	C13	sing	1.53Å	1.53Å
C1	C6	sing	1.53Å	1.54Å
O5	C6	sing	1.43Å	1.44Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C17	H11	sing	1.08Å	1.08Å
C22	H12	sing	1.08Å	1.08Å
C24	H13	sing	1.08Å	1.08Å
C12	H14	sing	1.08Å	1.08Å
N14	H15	sing	0.97Å	1.00Å
N14	H16	sing	0.97Å	1.00Å
N15	H17	sing	0.97Å	1.00Å
C18	H18	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL2	C23	C24	118.0°	120.1°
CL2	C23	C22	121.8°	120.0°
C24	C23	C22	120.2°	119.9°
C23	C24	N25	121.1°	121.7°
C23	C24	H13	119.4°	119.1°
C23	C22	C21	118.1°	118.1°
C23	C22	H12	121.0°	121.0°
C24	N25	C20	122.6°	121.4°
N25	C24	H13	119.4°	119.2°
C22	C21	C20	118.3°	119.0°
C22	C21	C19	122.6°	121.3°
C21	C22	H12	121.0°	120.9°
N25	C20	C21	119.8°	119.9°
N25	C20	C16	120.0°	121.1°
C20	C21	C19	119.1°	119.7°
C21	C20	C16	120.2°	119.0°
C21	C19	C18	119.3°	120.0°
C21	C19	H19	120.3°	120.0°
C20	C16	N15	116.3°	120.3°
C20	C16	C17	119.9°	119.5°
C19	C18	C17	122.7°	121.0°
C19	C18	H18	118.6°	119.5°
C18	C19	H19	120.3°	120.0°
N15	C16	C17	123.7°	120.2°
C16	N15	C9	130.5°	120.0°
C16	N15	H17	114.8°	120.0°
C16	C17	C18	118.8°	120.8°
C16	C17	H11	120.6°	119.6°
C18	C17	H11	120.6°	119.6°
C17	C18	H18	118.7°	119.5°
N15	C9	C10	118.3°	120.0°
N15	C9	C8	121.1°	120.1°
C9	N15	H17	114.8°	120.0°
N14	C3	N2	117.6°	118.4°
N14	C3	C4	119.3°	118.5°
C3	N14	H15	120.0°	120.1°
C3	N14	H16	120.0°	120.0°
C10	C9	C8	120.5°	119.9°
C9	C10	C11	120.7°	119.9°
C9	C10	H7	119.6°	120.1°
C9	C8	C7	118.3°	119.9°
C9	C8	H6	120.8°	120.0°
C10	C11	C1	121.4°	120.0°
C10	C11	C12	118.8°	120.1°
C11	C10	H7	119.7°	120.0°
N2	C3	C4	123.1°	123.1°
C3	N2	C1	122.3°	123.4°
C3	C4	O5	112.3°	109.9°
C3	C4	H1	108.8°	109.4°
C3	C4	H2	108.7°	109.4°
C8	C7	C12	120.5°	120.1°
C8	C7	H5	119.8°	119.9°
C7	C8	H6	120.8°	120.1°
N2	C1	C11	109.5°	109.3°
N2	C1	C13	109.2°	109.4°
N2	C1	C6	111.5°	109.9°
C4	O5	C6	112.4°	112.7°
O5	C4	H1	108.8°	109.4°
O5	C4	H2	108.8°	109.4°
C1	C11	C12	119.8°	120.0°
C11	C1	C13	110.3°	109.4°
C11	C1	C6	107.7°	109.4°
C11	C12	C7	121.1°	120.2°
C11	C12	H14	119.5°	119.9°
C12	C7	H5	119.8°	120.0°
C7	C12	H14	119.4°	119.9°
C13	C1	C6	108.7°	109.4°
C1	C13	H8	109.5°	109.5°
C1	C13	H9	109.5°	109.5°
C1	C13	H10	109.5°	109.5°
C1	C6	O5	108.9°	108.4°
C1	C6	H3	109.6°	109.7°
C1	C6	H4	109.6°	109.7°
O5	C6	H3	109.6°	109.6°
O5	C6	H4	109.6°	109.7°
H1	C4	H2	109.5°	109.3°
H3	C6	H4	109.5°	109.6°
H8	C13	H9	109.4°	109.5°
H8	C13	H10	109.5°	109.4°
H9	C13	H10	109.5°	109.5°
H15	N14	H16	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL2	C23	C24	C22	179.4°	180.0°
CL2	C23	C24	N25	179.5°	180.0°
CL2	C23	C22	C21	179.5°	180.0°
CL2	C23	C22	H12	0.5°	0.0°
CL2	C23	C24	H13	0.5°	0.1°
C23	C24	N25	H13	180.0°	179.9°
C24	C23	C22	C21	0.2°	0.0°
C23	C24	N25	C20	0.4°	0.1°
C24	C23	C22	H12	179.8°	180.0°
C22	C23	C24	N25	0.2°	0.0°
C23	C22	C21	H12	180.0°	180.0°
C23	C22	C21	C20	0.4°	0.0°
C23	C22	C21	C19	179.6°	179.7°
C22	C23	C24	H13	179.8°	179.9°
C24	N25	C20	C21	1.0°	0.1°
C24	N25	C20	C16	179.2°	180.0°
C22	C21	C20	N25	0.9°	0.0°
C22	C21	C20	C19	179.2°	179.7°
C22	C21	C20	C16	179.3°	180.0°
C22	C21	C19	C18	178.8°	180.0°
C22	C21	C19	H19	1.2°	0.2°
N25	C20	C21	C16	179.8°	180.0°
N25	C20	C21	C19	179.9°	179.7°
N25	C20	C16	N15	1.2°	0.1°
N25	C20	C16	C17	179.8°	180.0°
C20	N25	C24	H13	179.6°	180.0°
C20	C21	C19	C18	0.4°	0.3°
C21	C20	C16	N15	179.0°	180.0°
C21	C20	C16	C17	0.0°	0.0°
C20	C21	C22	H12	179.6°	180.0°
C20	C21	C19	H19	179.6°	180.0°
C19	C21	C20	C16	0.0°	0.3°
C21	C19	C18	H19	180.0°	179.8°
C21	C19	C18	C17	0.8°	0.0°
C19	C21	C22	H12	0.4°	0.2°
C21	C19	C18	H18	179.2°	179.9°
C20	C16	N15	C17	179.0°	180.0°
C20	C16	C17	C18	0.4°	0.3°
C20	C16	N15	C9	170.5°	172.3°
C20	C16	C17	H11	179.5°	180.0°
C20	C16	N15	H17	9.5°	7.7°
C19	C18	C17	C16	0.9°	0.3°
C19	C18	C17	H18	180.0°	179.9°
C19	C18	C17	H11	179.1°	180.0°
N15	C16	C17	C18	178.5°	179.7°
C16	N15	C9	H17	180.0°	180.0°
C16	N15	C9	C10	140.2°	137.6°
C16	N15	C9	C8	41.6°	42.4°
N15	C16	C17	H11	1.5°	0.0°
C16	C17	C18	H11	180.0°	179.7°
C17	C16	N15	C9	8.5°	7.7°
C17	C16	N15	H17	171.5°	172.4°
C16	C17	C18	H18	179.1°	179.8°
C17	C18	C19	H19	179.1°	179.7°
N15	C9	C10	C8	178.2°	180.0°
N15	C9	C10	C11	179.0°	179.7°
N15	C9	C8	C7	178.4°	180.0°
N15	C9	C8	H6	1.6°	0.0°
N15	C9	C10	H7	1.0°	0.3°
N14	C3	N2	C4	179.1°	179.9°
N14	C3	N2	C1	179.6°	179.5°
N14	C3	C4	O5	168.6°	165.2°
N14	C3	C4	H1	70.9°	45.1°
N14	C3	C4	H2	48.2°	74.6°
C3	N14	H15	H16	180.0°	180.0°
C9	C10	C11	H7	180.0°	179.4°
C10	C9	C8	C7	0.2°	0.1°
C9	C10	C11	C1	178.7°	179.4°
C9	C10	C11	C12	0.8°	0.5°
C10	C9	C8	H6	179.8°	180.0°
C10	C9	N15	H17	39.8°	42.4°
C8	C9	C10	C11	0.8°	0.3°
C9	C8	C7	H6	180.0°	180.0°
C9	C8	C7	C12	0.3°	0.0°
C9	C8	C7	H5	179.7°	179.8°
C8	C9	C10	H7	179.2°	179.7°
C8	C9	N15	H17	138.5°	137.6°
C10	C11	C1	N2	24.2°	29.8°
C10	C11	C1	C12	179.5°	179.9°
C10	C11	C12	C7	0.3°	0.4°
C10	C11	C1	C13	144.4°	90.0°
C10	C11	C1	C6	97.2°	150.2°
C10	C11	C12	H14	179.7°	179.4°
N2	C3	C4	O5	10.5°	14.8°
C3	N2	C1	C11	101.2°	137.4°
C3	N2	C1	C13	138.0°	102.8°
C3	N2	C1	C6	17.9°	17.3°
N2	C3	C4	H1	109.9°	134.9°
N2	C3	C4	H2	130.9°	105.3°
N2	C3	N14	H15	0.0°	0.0°
N2	C3	N14	H16	180.0°	180.0°
C4	C3	N2	C1	1.3°	0.6°
C3	C4	O5	H1	120.4°	120.1°
C3	C4	O5	H2	120.4°	120.1°
C3	C4	O5	C6	43.5°	48.5°
C3	C4	H1	H2	118.7°	119.7°
C4	C3	N14	H15	179.2°	180.0°
C4	C3	N14	H16	0.8°	0.1°
C8	C7	C12	C11	0.2°	0.2°
C8	C7	C12	H5	180.0°	179.8°
C8	C7	C12	H14	179.8°	179.7°
N2	C1	C11	C13	120.1°	119.8°
N2	C1	C11	C6	121.4°	120.4°
N2	C1	C11	C12	156.3°	150.3°
N2	C1	C13	C6	121.8°	120.5°
N2	C1	C6	O5	48.9°	48.2°
N2	C1	C6	H3	168.8°	71.5°
N2	C1	C6	H4	71.0°	168.0°
N2	C1	C13	H8	180.0°	179.5°
N2	C1	C13	H9	60.0°	59.5°
N2	C1	C13	H10	60.0°	60.5°
C4	O5	C6	C1	63.0°	66.8°
O5	C4	H1	H2	118.7°	119.8°
C4	O5	C6	H3	177.1°	52.9°
C4	O5	C6	H4	56.9°	173.4°
C1	C11	C12	C7	179.2°	179.5°
C11	C1	C13	C6	117.9°	119.8°
C11	C1	C6	O5	71.2°	168.2°
C11	C1	C6	H3	48.7°	48.5°
C11	C1	C6	H4	168.9°	72.0°
C1	C11	C10	H7	1.3°	0.0°
C11	C1	C13	H8	59.6°	59.8°
C11	C1	C13	H9	60.3°	60.2°
C11	C1	C13	H10	179.7°	179.8°
C1	C11	C12	H14	0.8°	0.6°
C11	C12	C7	H14	180.0°	179.9°
C12	C11	C1	C13	36.2°	90.0°
C12	C11	C1	C6	82.3°	29.9°
C11	C12	C7	H5	179.7°	180.0°
C12	C11	C10	H7	179.2°	179.9°
C12	C7	C8	H6	179.7°	180.0°
C13	C1	C6	O5	169.3°	71.9°
C13	C1	C6	H3	70.9°	168.3°
C13	C1	C6	H4	49.3°	47.8°
C1	C13	H8	H9	120.0°	120.0°
C1	C13	H8	H10	120.0°	120.0°
C1	C13	H9	H10	120.0°	120.0°
C1	C6	O5	H3	119.9°	119.8°
C1	C6	O5	H4	119.9°	119.8°
C1	C6	H3	H4	120.2°	120.5°
C6	C1	C13	H8	58.3°	60.0°
C6	C1	C13	H9	178.2°	180.0°
C6	C1	C13	H10	61.8°	60.0°
C6	O5	C4	H1	76.9°	168.6°
C6	O5	C4	H2	163.9°	71.7°
O5	C6	H3	H4	120.3°	120.5°
H5	C7	C8	H6	0.3°	0.2°
H5	C7	C12	H14	0.3°	0.1°
H8	C13	H9	H10	120.0°	120.0°
H11	C17	C18	H18	0.9°	0.1°
H18	C18	C19	H19	0.9°	0.1°

Release date:	2016-02-24
Definition date:	2015-11-27
Last modified:	2016-02-19
Release status:	REL
Processing site:	EBI
Derived from:	5F00