MK4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C17	sing	1.74Å	1.72Å
O25	C23	doub	1.21Å	1.25Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
C17	C19	sing	1.38Å	1.38Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
O24	C23	sing	1.34Å	1.26Å
C19	C20	doub	1.39Å	1.38Å	Aromatic
C23	C22	sing	1.51Å	1.49Å
C15	C14	doub	1.40Å	1.38Å	Aromatic
C20	C14	sing	1.40Å	1.37Å	Aromatic
C20	O21	sing	1.36Å	1.38Å
C22	O21	sing	1.43Å	1.37Å
C14	C12	sing	1.48Å	1.48Å
N11	C12	sing	1.35Å	1.43Å
N11	C10	sing	1.47Å	1.42Å
C12	O13	doub	1.22Å	1.22Å
C10	C09	sing	1.51Å	1.51Å
BR8	C07	sing	1.89Å	1.93Å
C09	C07	doub	1.38Å	1.40Å	Aromatic
C09	C02	sing	1.38Å	1.38Å	Aromatic
BR1	C02	sing	1.89Å	1.92Å
C07	C06	sing	1.38Å	1.38Å	Aromatic
C02	C03	doub	1.38Å	1.38Å	Aromatic
C06	C04	doub	1.38Å	1.38Å	Aromatic
C03	C04	sing	1.38Å	1.38Å	Aromatic
C04	BR5	sing	1.89Å	1.93Å
O24	H1	sing	0.97Å	0.95Å
C22	H2	sing	1.09Å	1.10Å
C22	H3	sing	1.09Å	1.10Å
C19	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C15	H6	sing	1.08Å	1.08Å
N11	H7	sing	0.97Å	1.00Å
C10	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C03	H10	sing	1.08Å	1.08Å
C06	H11	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C17	C16	120.5°	119.8°
CL	C17	C19	119.3°	119.8°
O25	C23	O24	119.3°	119.9°
O25	C23	C22	119.6°	120.0°
C16	C17	C19	120.1°	120.4°
C17	C16	C15	119.7°	120.3°
C17	C16	H5	120.2°	119.9°
C17	C19	C20	120.3°	120.0°
C17	C19	H4	119.9°	120.0°
C16	C15	C14	119.3°	119.9°
C15	C16	H5	120.1°	119.8°
C16	C15	H6	120.3°	120.0°
O24	C23	C22	121.1°	120.0°
C23	O24	H1	109.5°	117.0°
C19	C20	C14	119.4°	119.8°
C19	C20	O21	123.3°	120.1°
C20	C19	H4	119.9°	120.0°
C23	C22	O21	118.4°	109.5°
C23	C22	H2	107.2°	109.5°
C23	C22	H3	107.2°	109.5°
C15	C14	C20	121.1°	119.7°
C15	C14	C12	121.7°	120.2°
C14	C15	H6	120.3°	120.1°
C14	C20	O21	117.3°	120.1°
C20	C14	C12	117.1°	120.2°
C20	O21	C22	121.9°	117.0°
O21	C22	H2	107.2°	109.4°
O21	C22	H3	107.2°	109.4°
C14	C12	N11	114.8°	120.0°
C14	C12	O13	122.0°	120.0°
C12	N11	C10	125.7°	120.0°
N11	C12	O13	123.2°	120.0°
C12	N11	H7	117.2°	120.0°
N11	C10	C09	125.4°	109.5°
C10	N11	H7	117.2°	119.9°
N11	C10	H8	105.3°	109.4°
N11	C10	H9	105.4°	109.5°
C10	C09	C07	126.0°	120.0°
C10	C09	C02	117.1°	120.0°
C09	C10	H8	105.4°	109.5°
C09	C10	H9	105.4°	109.5°
BR8	C07	C09	125.4°	120.0°
BR8	C07	C06	114.1°	120.0°
C07	C09	C02	116.9°	120.0°
C09	C07	C06	120.5°	120.0°
C09	C02	BR1	117.9°	120.0°
C09	C02	C03	123.2°	120.0°
BR1	C02	C03	118.9°	120.0°
C07	C06	C04	120.8°	120.0°
C07	C06	H11	119.6°	120.0°
C02	C03	C04	118.7°	120.0°
C02	C03	H10	120.6°	120.0°
C06	C04	C03	119.9°	120.0°
C06	C04	BR5	119.0°	120.0°
C04	C06	H11	119.6°	120.1°
C03	C04	BR5	121.1°	120.0°
C04	C03	H10	120.6°	120.0°
H2	C22	H3	109.5°	109.5°
H8	C10	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C17	C16	C19	178.9°	179.9°
CL	C17	C16	C15	179.8°	180.0°
CL	C17	C19	C20	179.3°	180.0°
CL	C17	C19	H4	0.7°	0.0°
CL	C17	C16	H5	0.2°	0.1°
O25	C23	O24	C22	177.0°	180.0°
O25	C23	C22	O21	154.9°	0.0°
O25	C23	O24	H1	0.0°	0.0°
O25	C23	C22	H2	83.8°	120.0°
O25	C23	C22	H3	33.6°	120.0°
C17	C16	C15	H5	180.0°	179.9°
C16	C17	C19	C20	0.5°	0.0°
C17	C16	C15	C14	1.4°	0.0°
C16	C17	C19	H4	179.6°	180.0°
C17	C16	C15	H6	178.6°	180.0°
C19	C17	C16	C15	0.9°	0.0°
C17	C19	C20	H4	180.0°	180.0°
C17	C19	C20	C14	0.5°	0.0°
C17	C19	C20	O21	180.0°	179.7°
C19	C17	C16	H5	179.1°	180.0°
C16	C15	C14	H6	180.0°	180.0°
C16	C15	C14	C20	1.4°	0.0°
C16	C15	C14	C12	178.9°	179.7°
O24	C23	C22	O21	28.1°	180.0°
O24	C23	C22	H2	93.2°	60.1°
O24	C23	C22	H3	149.3°	60.0°
C19	C20	C14	C15	1.0°	0.0°
C19	C20	C14	O21	179.5°	179.7°
C19	C20	O21	C22	9.6°	0.3°
C19	C20	C14	C12	178.6°	179.7°
C23	C22	O21	C20	83.3°	180.0°
C23	C22	O21	H2	121.3°	120.0°
C23	C22	O21	H3	121.3°	120.1°
C22	C23	O24	H1	177.0°	180.0°
C23	C22	H2	H3	115.9°	120.1°
C15	C14	C20	C12	177.6°	179.7°
C15	C14	C20	O21	179.5°	179.7°
C15	C14	C12	N11	117.7°	0.3°
C15	C14	C12	O13	62.6°	179.6°
C14	C15	C16	H5	178.6°	179.9°
C14	C20	O21	C22	170.9°	180.0°
C20	C14	C12	N11	59.9°	180.0°
C20	C14	C12	O13	119.8°	0.0°
C14	C20	C19	H4	179.5°	180.0°
C20	C14	C15	H6	178.6°	180.0°
O21	C20	C14	C12	1.9°	0.0°
C20	O21	C22	H2	155.5°	60.0°
C20	O21	C22	H3	38.0°	60.0°
O21	C20	C19	H4	0.0°	0.3°
O21	C22	H2	H3	116.0°	119.9°
C14	C12	N11	O13	179.7°	180.0°
C14	C12	N11	C10	178.6°	180.0°
C12	C14	C15	H6	1.1°	0.3°
C14	C12	N11	H7	1.3°	0.0°
C12	N11	C10	H7	180.0°	180.0°
C12	N11	C10	C09	17.8°	180.0°
C12	N11	C10	H8	104.3°	60.0°
C12	N11	C10	H9	139.9°	60.0°
C10	N11	C12	O13	1.6°	0.0°
N11	C10	C09	H8	122.1°	120.0°
N11	C10	C09	H9	122.1°	120.0°
N11	C10	C09	C07	92.6°	90.0°
N11	C10	C09	C02	90.4°	89.8°
N11	C10	H8	H9	112.9°	120.0°
O13	C12	N11	H7	178.4°	179.9°
C10	C09	C07	BR8	3.0°	0.0°
C10	C09	C07	C02	177.1°	179.8°
C10	C09	C02	BR1	2.6°	0.1°
C10	C09	C07	C06	178.2°	179.8°
C10	C09	C02	C03	178.5°	180.0°
C09	C10	N11	H7	162.2°	0.0°
C09	C10	H8	H9	112.9°	120.0°
BR8	C07	C09	C06	178.8°	179.8°
BR8	C07	C09	C02	179.9°	179.8°
BR8	C07	C06	C04	179.4°	179.8°
BR8	C07	C06	H11	0.6°	0.1°
C07	C09	C02	BR1	179.9°	179.7°
C07	C09	C02	C03	1.2°	0.2°
C09	C07	C06	C04	0.5°	0.4°
C07	C09	C10	H8	29.5°	29.9°
C07	C09	C10	H9	145.3°	150.0°
C09	C07	C06	H11	179.5°	179.8°
C09	C02	BR1	C03	178.9°	179.9°
C02	C09	C07	C06	1.2°	0.4°
C09	C02	C03	C04	0.5°	0.1°
C02	C09	C10	H8	147.5°	150.3°
C02	C09	C10	H9	31.7°	30.2°
C09	C02	C03	H10	179.5°	180.0°
BR1	C02	C03	C04	179.4°	180.0°
BR1	C02	C03	H10	0.7°	0.1°
C07	C06	C04	H11	180.0°	179.8°
C07	C06	C04	C03	0.2°	0.1°
C07	C06	C04	BR5	179.2°	179.8°
C02	C03	C04	C06	0.2°	0.1°
C02	C03	C04	H10	180.0°	179.9°
C02	C03	C04	BR5	179.2°	180.0°
C06	C04	C03	BR5	179.0°	179.9°
C06	C04	C03	H10	179.8°	180.0°
C03	C04	C06	H11	179.8°	180.0°
BR5	C04	C03	H10	0.8°	0.1°
BR5	C04	C06	H11	0.8°	0.1°
H5	C16	C15	H6	1.4°	0.0°
H7	N11	C10	H8	75.7°	119.9°
H7	N11	C10	H9	40.1°	120.1°

Release date:	2016-07-27
Definition date:	2015-01-14
Last modified:	2016-07-22
Release status:	REL
Processing site:	EBI
Derived from:	4XLM