5M6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C23	C25	sing	1.54Å	1.57Å
C23	O13	sing	1.43Å	1.47Å
C25	C24	sing	1.55Å	1.58Å
C24	C18	sing	1.55Å	1.57Å
O13	C18	sing	1.44Å	1.47Å
C18	C16	sing	1.53Å	1.55Å
C16	N11	sing	1.46Å	1.49Å
N11	C9	sing	1.35Å	1.37Å
C22	C8	sing	1.51Å	1.49Å
C7	C6	doub	1.34Å	1.32Å	Aromatic
C7	C2	sing	1.40Å	1.42Å	Aromatic
C9	O12	doub	1.22Å	1.27Å
C9	C6	sing	1.47Å	1.47Å
C6	S5	sing	1.76Å	1.78Å	Aromatic
C2	C8	sing	1.43Å	1.43Å	Aromatic
C2	C1	doub	1.39Å	1.40Å	Aromatic
C8	N4	doub	1.30Å	1.32Å	Aromatic
N4	N3	sing	1.40Å	1.39Å	Aromatic
C1	S5	sing	1.76Å	1.75Å	Aromatic
C1	N3	sing	1.37Å	1.36Å	Aromatic
N3	C10	sing	1.40Å	1.38Å
C10	C15	doub	1.39Å	1.39Å	Aromatic
C10	C14	sing	1.39Å	1.38Å	Aromatic
C15	C19	sing	1.38Å	1.40Å	Aromatic
C14	C20	doub	1.38Å	1.38Å	Aromatic
C19	C17	doub	1.38Å	1.38Å	Aromatic
C20	C17	sing	1.38Å	1.38Å	Aromatic
C17	CL1	sing	1.74Å	1.79Å
C7	H1	sing	1.08Å	1.08Å
C15	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.08Å	1.08Å
C22	H4	sing	1.09Å	1.10Å
C22	H5	sing	1.09Å	1.10Å
C22	H6	sing	1.09Å	1.10Å
C24	H7	sing	1.09Å	1.10Å
C24	H8	sing	1.09Å	1.10Å
N11	H9	sing	0.97Å	1.00Å
C14	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.09Å	1.10Å
C16	H12	sing	1.09Å	1.10Å
C18	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.08Å	1.08Å
C23	H15	sing	1.09Å	1.10Å
C23	H16	sing	1.09Å	1.10Å
C25	H17	sing	1.09Å	1.10Å
C25	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C25	C23	O13	106.7°	107.6°
C23	C25	C24	102.9°	102.2°
C25	C23	H15	110.2°	109.8°
C25	C23	H16	110.1°	109.8°
C23	C25	H17	111.1°	110.9°
C23	C25	H18	111.1°	110.8°
C23	O13	C18	108.5°	110.0°
O13	C23	H15	110.1°	109.8°
O13	C23	H16	110.2°	109.8°
C25	C24	C18	104.7°	101.0°
C25	C24	H7	110.6°	111.1°
C25	C24	H8	110.6°	111.1°
C24	C25	H17	111.1°	110.8°
C24	C25	H18	111.1°	110.9°
C24	C18	O13	108.6°	105.1°
C24	C18	C16	110.4°	110.3°
C18	C24	H7	110.7°	111.2°
C18	C24	H8	110.6°	111.1°
C24	C18	H13	107.8°	110.3°
O13	C18	C16	112.7°	110.3°
O13	C18	H13	109.1°	110.3°
C18	C16	N11	107.6°	109.5°
C18	C16	H11	109.9°	109.5°
C18	C16	H12	109.9°	109.4°
C16	C18	H13	108.0°	110.3°
C16	N11	C9	121.3°	120.0°
C16	N11	H9	119.3°	120.0°
N11	C16	H11	109.9°	109.5°
N11	C16	H12	109.9°	109.4°
N11	C9	O12	121.3°	120.0°
N11	C9	C6	121.2°	120.0°
C9	N11	H9	119.4°	120.0°
C22	C8	C2	121.7°	125.7°
C22	C8	N4	126.6°	125.7°
C8	C22	H4	109.5°	109.5°
C8	C22	H5	109.5°	109.5°
C8	C22	H6	109.5°	109.5°
C6	C7	C2	111.2°	115.3°
C7	C6	C9	126.8°	124.8°
C7	C6	S5	114.9°	110.4°
C6	C7	H1	124.4°	122.4°
C7	C2	C8	141.6°	140.5°
C7	C2	C1	114.4°	113.0°
C2	C7	H1	124.4°	122.3°
O12	C9	C6	117.1°	120.0°
C9	C6	S5	117.8°	124.8°
C6	S5	C1	88.9°	91.5°
C8	C2	C1	104.0°	106.5°
C2	C8	N4	111.8°	108.6°
C2	C1	S5	110.6°	109.8°
C2	C1	N3	107.8°	107.4°
C8	N4	N3	105.4°	109.4°
N4	N3	C1	110.9°	108.1°
N4	N3	C10	126.1°	125.9°
S5	C1	N3	141.6°	142.8°
C1	N3	C10	122.6°	126.0°
N3	C10	C15	122.1°	120.1°
N3	C10	C14	116.2°	120.1°
C15	C10	C14	121.6°	119.9°
C10	C15	C19	119.2°	120.0°
C10	C15	H2	120.4°	120.0°
C10	C14	C20	117.4°	119.9°
C10	C14	H10	121.3°	120.0°
C15	C19	C17	119.7°	120.0°
C19	C15	H2	120.4°	120.0°
C15	C19	H14	120.1°	120.0°
C14	C20	C17	123.0°	120.1°
C14	C20	H3	118.5°	120.0°
C20	C14	H10	121.3°	120.0°
C19	C17	C20	119.0°	120.1°
C19	C17	CL1	121.9°	120.0°
C17	C19	H14	120.1°	120.0°
C20	C17	CL1	119.1°	119.9°
C17	C20	H3	118.6°	120.0°
H4	C22	H5	109.5°	109.5°
H4	C22	H6	109.4°	109.4°
H5	C22	H6	109.5°	109.5°
H7	C24	H8	109.5°	111.0°
H11	C16	H12	109.5°	109.5°
H15	C23	H16	109.5°	109.9°
H17	C25	H18	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C25	C23	O13	H15	119.6°	119.5°
C25	C23	O13	H16	119.6°	119.5°
C23	C25	C24	H17	118.9°	118.2°
C23	C25	C24	H18	118.9°	118.2°
C23	C25	C24	C18	18.7°	34.1°
C25	C23	O13	C18	28.4°	1.7°
C23	C25	C24	H7	137.9°	152.1°
C23	C25	C24	H8	100.5°	83.8°
C25	C23	H15	H16	121.3°	120.9°
C23	C25	H17	H18	123.0°	123.6°
O13	C23	C25	C24	28.8°	21.3°
C23	O13	C18	C24	15.9°	24.4°
C23	O13	C18	C16	138.6°	143.4°
C23	O13	C18	H13	101.4°	94.5°
O13	C23	H15	H16	121.3°	121.0°
O13	C23	C25	H17	90.1°	96.8°
O13	C23	C25	H18	147.8°	139.5°
C25	C24	C18	H7	119.2°	117.9°
C25	C24	C18	H8	119.2°	117.9°
C25	C24	C18	O13	2.8°	36.5°
C25	C24	C18	C16	121.3°	155.4°
C25	C24	H7	H8	122.2°	124.2°
C25	C24	C18	H13	120.9°	82.5°
C24	C25	C23	H15	90.7°	98.2°
C24	C25	C23	H16	148.4°	140.8°
C24	C25	H17	H18	123.1°	123.6°
C24	C18	O13	C16	122.7°	118.9°
C24	C18	O13	H13	117.3°	118.9°
C24	C18	C16	H13	117.7°	122.1°
C24	C18	C16	N11	69.2°	180.0°
C18	C24	H7	H8	122.2°	124.2°
C24	C18	C16	H11	171.1°	60.0°
C24	C18	C16	H12	50.6°	60.1°
C18	C24	C25	H17	100.3°	84.1°
C18	C24	C25	H18	137.6°	152.3°
O13	C18	C16	H13	120.7°	122.1°
O13	C18	C16	N11	169.1°	64.3°
O13	C18	C24	H7	122.0°	154.4°
O13	C18	C24	H8	116.4°	81.5°
O13	C18	C16	H11	49.4°	175.7°
O13	C18	C16	H12	71.1°	55.7°
C18	O13	C23	H15	91.2°	121.2°
C18	O13	C23	H16	147.9°	117.8°
C18	C16	N11	H11	119.7°	120.0°
C18	C16	N11	H12	119.7°	119.9°
C18	C16	N11	C9	138.0°	180.0°
C16	C18	C24	H7	2.1°	86.7°
C16	C18	C24	H8	119.4°	37.4°
C18	C16	N11	H9	42.0°	0.0°
C18	C16	H11	H12	120.8°	120.0°
C16	N11	C9	H9	180.0°	180.0°
C16	N11	C9	O12	5.9°	0.0°
C16	N11	C9	C6	178.0°	180.0°
N11	C16	H11	H12	120.9°	120.0°
N11	C16	C18	H13	48.5°	57.9°
N11	C9	C6	C7	8.0°	180.0°
N11	C9	O12	C6	172.4°	180.0°
N11	C9	C6	S5	179.3°	0.0°
C9	N11	C16	H11	102.3°	60.0°
C9	N11	C16	H12	18.3°	60.0°
C22	C8	C2	C7	0.3°	0.2°
C22	C8	C2	N4	179.2°	179.5°
C22	C8	C2	C1	179.4°	179.8°
C22	C8	N4	N3	178.4°	180.0°
C8	C22	H4	H5	120.0°	120.1°
C8	C22	H4	H6	120.0°	120.0°
C8	C22	H5	H6	120.0°	120.0°
C6	C7	C2	H1	180.0°	179.9°
C7	C6	C9	O12	164.4°	0.0°
C7	C6	C9	S5	171.3°	180.0°
C6	C7	C2	C8	177.8°	180.0°
C6	C7	C2	C1	1.9°	0.0°
C7	C6	S5	C1	1.8°	0.0°
C2	C7	C6	C9	173.9°	180.0°
C2	C7	C6	S5	2.4°	0.1°
C7	C2	C8	C1	179.7°	180.0°
C7	C2	C8	N4	179.0°	179.7°
C7	C2	C1	S5	0.5°	0.0°
C7	C2	C1	N3	179.4°	180.0°
O12	C9	C6	S5	6.9°	180.0°
O12	C9	N11	H9	174.1°	180.0°
C9	C6	S5	C1	174.1°	180.0°
C9	C6	C7	H1	6.1°	0.1°
C6	C9	N11	H9	2.0°	0.0°
C6	S5	C1	C2	0.6°	0.0°
C6	S5	C1	N3	177.7°	180.0°
S5	C6	C7	H1	177.6°	180.0°
C2	C8	N4	N3	2.4°	0.4°
C8	C2	C1	S5	179.2°	180.0°
C8	C2	C1	N3	0.3°	0.0°
C8	C2	C7	H1	2.2°	0.0°
C2	C8	C22	H4	179.1°	90.6°
C2	C8	C22	H5	59.1°	29.4°
C2	C8	C22	H6	60.9°	149.5°
C1	C2	C8	N4	1.4°	0.3°
C2	C1	N3	N4	1.8°	0.2°
C2	C1	S5	N3	178.3°	180.0°
C2	C1	N3	C10	171.1°	180.0°
C1	C2	C7	H1	178.1°	180.0°
C8	N4	N3	C1	2.7°	0.4°
C8	N4	N3	C10	170.0°	179.8°
N4	C8	C22	H4	0.0°	89.9°
N4	C8	C22	H5	120.0°	150.0°
N4	C8	C22	H6	120.0°	30.0°
N4	N3	C1	S5	179.8°	179.7°
N4	N3	C1	C10	172.9°	179.8°
N4	N3	C10	C15	175.5°	35.3°
N4	N3	C10	C14	8.1°	144.4°
S5	C1	N3	C10	7.3°	0.0°
C1	N3	C10	C15	12.7°	145.0°
C1	N3	C10	C14	163.7°	35.3°
N3	C10	C15	C14	176.3°	179.7°
N3	C10	C15	C19	179.4°	180.0°
N3	C10	C14	C20	178.2°	180.0°
N3	C10	C15	H2	0.6°	0.0°
N3	C10	C14	H10	1.8°	0.0°
C10	C15	C19	H2	180.0°	180.0°
C15	C10	C14	C20	1.7°	0.3°
C10	C15	C19	C17	3.1°	0.0°
C15	C10	C14	H10	178.3°	179.8°
C10	C15	C19	H14	176.9°	180.0°
C14	C10	C15	C19	3.1°	0.3°
C10	C14	C20	H10	180.0°	179.9°
C10	C14	C20	C17	0.3°	0.0°
C14	C10	C15	H2	176.9°	179.7°
C10	C14	C20	H3	179.7°	180.0°
C15	C19	C17	H14	180.0°	179.9°
C15	C19	C17	C20	1.7°	0.3°
C15	C19	C17	CL1	177.6°	180.0°
C14	C20	C17	C19	0.3°	0.3°
C14	C20	C17	H3	180.0°	180.0°
C14	C20	C17	CL1	179.0°	179.9°
C19	C17	C20	CL1	179.3°	179.7°
C17	C19	C15	H2	177.0°	180.0°
C19	C17	C20	H3	179.7°	179.7°
C17	C20	C14	H10	179.7°	180.0°
C20	C17	C19	H14	178.3°	179.8°
CL1	C17	C20	H3	1.0°	0.0°
CL1	C17	C19	H14	2.4°	0.1°
H2	C15	C19	H14	3.1°	0.0°
H3	C20	C14	H10	0.3°	0.1°
H4	C22	H5	H6	119.9°	119.9°
H7	C24	C18	H13	119.9°	35.5°
H7	C24	C25	H17	19.0°	33.9°
H7	C24	C25	H18	103.1°	89.7°
H8	C24	C18	H13	1.6°	159.6°
H8	C24	C25	H17	140.5°	158.0°
H8	C24	C25	H18	18.4°	34.3°
H9	N11	C16	H11	77.7°	120.0°
H9	N11	C16	H12	161.7°	120.0°
H11	C16	C18	H13	71.2°	62.1°
H12	C16	C18	H13	168.2°	177.8°
H15	C23	C25	H17	150.3°	143.7°
H15	C23	C25	H18	28.2°	20.0°
H16	C23	C25	H17	29.5°	22.7°
H16	C23	C25	H18	92.6°	101.0°

Release date:	2016-03-09
Definition date:	2015-10-22
Last modified:	2016-03-04
Release status:	REL
Processing site:	EBI
Derived from:	5EDE