BSM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C22	O21	sing	1.43Å	1.43Å
C22	H221	sing	1.09Å	1.11Å
C22	H222	sing	1.09Å	1.11Å
C22	H223	sing	1.09Å	1.12Å
O21	C18	sing	1.36Å	1.39Å
C18	C19	doub	1.39Å	1.41Å	Aromatic
C18	C17	sing	1.39Å	1.39Å	Aromatic
C19	C20	sing	1.38Å	1.42Å	Aromatic
C19	H19	sing	1.08Å	1.10Å
C20	C7	doub	1.40Å	1.41Å	Aromatic
C20	H20	sing	1.08Å	1.10Å
C17	C16	doub	1.38Å	1.40Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
C16	C7	sing	1.39Å	1.39Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C7	C3	sing	1.48Å	1.42Å	Aromatic
C3	C2	sing	1.42Å	1.37Å	Aromatic
C3	C4	doub	1.39Å	1.43Å	Aromatic
C2	C8	sing	1.48Å	1.53Å
C2	N1	doub	1.32Å	1.34Å	Aromatic
C8	O9	doub	1.22Å	1.22Å
C8	N10	sing	1.35Å	1.34Å
N10	C26	sing	1.47Å	1.49Å
N10	H10	sing	0.97Å	1.02Å
C26	C27	sing	1.53Å	1.53Å
C26	H261	sing	1.09Å	1.11Å
C26	H262	sing	1.09Å	1.11Å
C27	H271	sing	1.09Å	1.11Å
C27	H272	sing	1.09Å	1.11Å
C27	H273	sing	1.09Å	1.11Å
N1	N5	sing	1.28Å	1.26Å	Aromatic
N5	C4	sing	1.36Å	1.33Å	Aromatic
N5	H5	sing	0.97Å	1.02Å
C4	C6	sing	1.48Å	1.40Å	Aromatic
C6	C11	doub	1.40Å	1.38Å	Aromatic
C6	C15	sing	1.40Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	CL25	sing	1.74Å	1.73Å
C12	C13	doub	1.39Å	1.39Å	Aromatic
C13	O24	sing	1.36Å	1.36Å
C13	C14	sing	1.39Å	1.40Å	Aromatic
O24	H24	sing	0.97Å	0.95Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	O23	sing	1.36Å	1.34Å
O23	H23	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O21	C22	H221	115.1°	109.5°
O21	C22	H222	110.2°	109.4°
O21	C22	H223	110.1°	109.5°
C22	O21	C18	115.1°	106.8°
H221	C22	H222	110.1°	109.5°
H221	C22	H223	110.1°	109.5°
H222	C22	H223	100.1°	109.4°
O21	C18	C19	123.9°	119.9°
O21	C18	C17	117.5°	120.0°
C19	C18	C17	118.6°	120.2°
C18	C19	C20	119.5°	120.1°
C18	C19	H19	120.3°	120.0°
C18	C17	C16	121.9°	120.1°
C18	C17	H17	119.1°	120.0°
C20	C19	H19	120.2°	119.9°
C19	C20	C7	120.7°	119.9°
C19	C20	H20	119.7°	120.0°
C7	C20	H20	119.7°	120.1°
C20	C7	C16	118.8°	119.8°
C20	C7	C3	121.5°	120.1°
C16	C17	H17	119.1°	120.0°
C17	C16	C7	120.5°	120.0°
C17	C16	H16	119.7°	120.0°
C7	C16	H16	119.8°	120.1°
C16	C7	C3	119.7°	120.1°
C7	C3	C2	127.3°	127.6°
C7	C3	C4	128.2°	127.6°
C2	C3	C4	104.5°	104.9°
C3	C2	C8	128.7°	126.3°
C3	C2	N1	107.1°	107.3°
C3	C4	N5	106.7°	106.5°
C3	C4	C6	126.0°	126.7°
C8	C2	N1	124.2°	126.4°
C2	C8	O9	121.9°	120.0°
C2	C8	N10	114.0°	120.0°
C2	N1	N5	111.8°	111.0°
O9	C8	N10	124.1°	119.9°
C8	N10	C26	125.1°	120.0°
C8	N10	H10	117.5°	120.0°
C26	N10	H10	117.5°	120.0°
N10	C26	C27	112.6°	109.5°
N10	C26	H261	111.1°	109.5°
N10	C26	H262	111.1°	109.4°
C27	C26	H261	111.1°	109.5°
C27	C26	H262	111.1°	109.5°
C26	C27	H271	112.5°	109.4°
C26	C27	H272	111.1°	109.5°
C26	C27	H273	111.1°	109.4°
H261	C26	H262	99.2°	109.4°
H271	C27	H272	111.1°	109.5°
H271	C27	H273	111.1°	109.5°
H272	C27	H273	99.2°	109.5°
N1	N5	C4	109.8°	110.3°
N1	N5	H5	125.1°	124.8°
C4	N5	H5	125.1°	124.9°
N5	C4	C6	127.2°	126.8°
C4	C6	C11	120.3°	120.1°
C4	C6	C15	120.3°	120.1°
C11	C6	C15	119.2°	119.8°
C6	C11	C12	120.6°	120.0°
C6	C11	H11	119.7°	120.0°
C6	C15	C14	120.8°	119.8°
C6	C15	O23	119.7°	120.1°
C12	C11	H11	119.7°	120.1°
C11	C12	CL25	120.5°	119.9°
C11	C12	C13	120.0°	120.2°
CL25	C12	C13	119.4°	119.9°
C12	C13	O24	120.3°	119.9°
C12	C13	C14	119.4°	120.2°
O24	C13	C14	120.3°	119.9°
C13	O24	H24	120.2°	106.8°
C13	C14	C15	119.8°	120.1°
C13	C14	H14	120.1°	120.0°
C15	C14	H14	120.1°	120.0°
C14	C15	O23	119.4°	120.1°
C15	O23	H23	119.7°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O21	C22	H221	H222	125.3°	119.9°
O21	C22	H221	H223	125.3°	120.1°
O21	C22	H222	H223	116.0°	120.0°
C22	O21	C18	C19	5.4°	180.0°
C22	O21	C18	C17	173.9°	0.1°
H221	C22	H222	H223	115.9°	120.0°
H221	C22	O21	C18	180.0°	180.0°
H222	C22	O21	C18	54.7°	60.0°
H223	C22	O21	C18	54.7°	59.9°
O21	C18	C19	C17	179.3°	179.9°
O21	C18	C19	C20	179.2°	180.0°
O21	C18	C19	H19	0.8°	0.1°
O21	C18	C17	C16	179.5°	179.8°
O21	C18	C17	H17	0.5°	0.1°
C18	C19	C20	H19	180.0°	179.9°
C18	C19	C20	C7	1.4°	0.1°
C18	C19	C20	H20	178.6°	179.9°
C19	C18	C17	C16	1.1°	0.1°
C19	C18	C17	H17	178.9°	179.9°
C17	C18	C19	C20	0.1°	0.2°
C17	C18	C19	H19	179.9°	180.0°
C18	C17	C16	H17	180.0°	179.8°
C18	C17	C16	C7	1.0°	0.4°
C18	C17	C16	H16	179.0°	180.0°
C19	C20	C7	H20	180.0°	180.0°
C19	C20	C7	C16	1.5°	0.2°
C19	C20	C7	C3	179.0°	179.9°
H19	C19	C20	C7	178.6°	180.0°
H19	C19	C20	H20	1.4°	0.1°
C20	C7	C16	C17	0.3°	0.5°
C20	C7	C16	C3	179.5°	179.7°
C20	C7	C16	H16	179.7°	179.9°
C20	C7	C3	C2	122.8°	67.4°
C20	C7	C3	C4	58.3°	113.0°
H20	C20	C7	C16	178.5°	179.8°
H20	C20	C7	C3	1.0°	0.1°
C17	C16	C7	H16	180.0°	179.6°
C17	C16	C7	C3	179.8°	179.8°
H17	C17	C16	C7	179.0°	179.8°
H17	C17	C16	H16	1.0°	0.2°
C16	C7	C3	C2	56.7°	112.3°
C16	C7	C3	C4	122.1°	67.3°
H16	C16	C7	C3	0.2°	0.2°
C7	C3	C2	C4	179.0°	179.6°
C7	C3	C2	C8	0.2°	0.3°
C7	C3	C2	N1	180.0°	180.0°
C7	C3	C4	N5	178.9°	180.0°
C7	C3	C4	C6	0.2°	0.2°
C3	C2	C8	N1	179.7°	179.6°
C3	C2	C8	O9	19.2°	0.3°
C3	C2	C8	N10	159.6°	179.7°
C3	C2	N1	N5	0.5°	0.3°
C2	C3	C4	N5	2.1°	0.4°
C2	C3	C4	C6	179.2°	179.8°
C4	C3	C2	C8	179.3°	179.9°
C4	C3	C2	N1	1.0°	0.4°
C3	C4	N5	N1	2.5°	0.2°
C3	C4	N5	C6	178.7°	179.8°
C3	C4	N5	H5	177.5°	179.7°
C3	C4	C6	C11	54.6°	114.3°
C3	C4	C6	C15	128.8°	66.0°
C2	C8	O9	N10	178.7°	180.0°
C2	C8	N10	C26	177.9°	179.9°
C2	C8	N10	H10	2.1°	0.1°
C8	C2	N1	N5	179.2°	179.9°
N1	C2	C8	O9	160.5°	179.9°
N1	C2	C8	N10	20.7°	0.1°
C2	N1	N5	C4	2.0°	0.0°
C2	N1	N5	H5	178.0°	180.0°
O9	C8	N10	C26	3.3°	0.0°
O9	C8	N10	H10	176.7°	179.9°
C8	N10	C26	H10	180.0°	180.0°
C8	N10	C26	C27	47.7°	180.0°
C8	N10	C26	H261	77.6°	59.9°
C8	N10	C26	H262	172.9°	60.0°
N10	C26	C27	H261	125.3°	120.0°
N10	C26	C27	H262	125.3°	120.0°
N10	C26	H261	H262	117.0°	119.9°
N10	C26	C27	H271	180.0°	180.0°
N10	C26	C27	H272	54.7°	60.0°
N10	C26	C27	H273	54.7°	60.0°
H10	N10	C26	C27	132.3°	0.0°
H10	N10	C26	H261	102.4°	120.0°
H10	N10	C26	H262	7.0°	120.1°
C27	C26	H261	H262	116.9°	120.0°
C26	C27	H271	H272	125.3°	120.0°
C26	C27	H271	H273	125.2°	120.0°
C26	C27	H272	H273	116.9°	120.0°
H261	C26	C27	H271	54.7°	60.0°
H261	C26	C27	H272	180.0°	60.1°
H261	C26	C27	H273	70.6°	179.9°
H262	C26	C27	H271	54.7°	60.0°
H262	C26	C27	H272	70.6°	180.0°
H262	C26	C27	H273	180.0°	60.0°
H271	C27	H272	H273	117.0°	120.0°
N1	N5	C4	H5	180.0°	180.0°
N1	N5	C4	C6	178.8°	180.0°
N5	C4	C6	C11	127.0°	65.9°
N5	C4	C6	C15	49.6°	113.8°
H5	N5	C4	C6	1.2°	0.1°
C4	C6	C11	C15	176.6°	179.7°
C4	C6	C11	C12	179.1°	180.0°
C4	C6	C11	H11	0.9°	0.0°
C4	C6	C15	C14	179.8°	179.8°
C4	C6	C15	O23	1.7°	0.3°
C6	C11	C12	H11	180.0°	180.0°
C6	C11	C12	CL25	179.7°	180.0°
C6	C11	C12	C13	1.1°	0.0°
C11	C6	C15	C14	3.6°	0.5°
C11	C6	C15	O23	178.3°	179.9°
C15	C6	C11	C12	2.5°	0.3°
C15	C6	C11	H11	177.5°	179.7°
C6	C15	C14	C13	3.2°	0.5°
C6	C15	C14	O23	178.1°	179.5°
C6	C15	C14	H14	176.8°	179.8°
C6	C15	O23	H23	180.0°	85.6°
C11	C12	CL25	C13	178.6°	180.0°
C11	C12	C13	O24	178.8°	180.0°
C11	C12	C13	C14	0.7°	0.0°
H11	C11	C12	CL25	0.3°	0.0°
H11	C11	C12	C13	178.9°	180.0°
CL25	C12	C13	O24	2.6°	0.0°
CL25	C12	C13	C14	179.3°	179.9°
C12	C13	O24	C14	178.1°	180.0°
C12	C13	O24	H24	180.0°	90.0°
C12	C13	C14	C15	1.7°	0.2°
C12	C13	C14	H14	178.3°	179.9°
O24	C13	C14	C15	179.8°	179.7°
O24	C13	C14	H14	0.2°	0.0°
C14	C13	O24	H24	1.9°	90.0°
C13	C14	C15	H14	180.0°	179.7°
C13	C14	C15	O23	178.7°	180.0°
C14	C15	O23	H23	1.8°	94.8°
H14	C14	C15	O23	1.3°	0.3°

Definition date:	2005-05-23
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2BSM