2B7

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C20	sing	1.51Å	1.47Å
C21	C22	doub	1.31Å	1.33Å
C20	N19	sing	1.47Å	1.49Å
N19	C17	sing	1.35Å	1.37Å
C17	O18	doub	1.22Å	1.23Å
C17	N16	sing	1.35Å	1.39Å
N16	C14	sing	1.39Å	1.37Å
C14	S13	sing	1.76Å	1.74Å	Aromatic
C14	N15	doub	1.29Å	1.31Å	Aromatic
S13	C12	sing	1.76Å	1.73Å	Aromatic
N15	C11	sing	1.35Å	1.36Å	Aromatic
C3	C2	sing	1.53Å	1.52Å
C2	C4	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.52Å
C4	C5	sing	1.53Å	1.51Å
C11	C12	doub	1.39Å	1.36Å	Aromatic
C11	C10	sing	1.42Å	1.42Å
C12	N6	sing	1.37Å	1.38Å
C10	C9	doub	1.38Å	1.35Å
N6	C5	sing	1.47Å	1.46Å
N6	C7	sing	1.34Å	1.37Å
C9	C7	sing	1.41Å	1.50Å
C9	C23	sing	1.48Å	1.47Å
C7	O8	doub	1.22Å	1.23Å
C23	C24	doub	1.40Å	1.38Å	Aromatic
C23	C28	sing	1.39Å	1.37Å	Aromatic
C24	C25	sing	1.38Å	1.38Å	Aromatic
C28	N27	doub	1.32Å	1.35Å	Aromatic
C25	C26	doub	1.38Å	1.37Å	Aromatic
N27	C26	sing	1.32Å	1.34Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.08Å	1.08Å
C20	H9	sing	1.09Å	1.10Å
C20	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.08Å	1.08Å
C22	H12	sing	1.08Å	1.08Å
C22	H13	sing	1.08Å	1.08Å
C24	H14	sing	1.08Å	1.08Å
C4	H15	sing	1.09Å	1.10Å
C4	H16	sing	1.09Å	1.10Å
C5	H17	sing	1.09Å	1.10Å
C5	H18	sing	1.09Å	1.10Å
N16	H19	sing	0.97Å	1.00Å
N19	H20	sing	0.97Å	1.00Å
C25	H21	sing	1.08Å	1.08Å
C26	H22	sing	1.08Å	1.08Å
C28	H23	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C20	C21	C22	123.0°	120.0°
C21	C20	N19	114.6°	109.5°
C21	C20	H9	108.2°	109.4°
C21	C20	H10	108.2°	109.5°
C20	C21	H11	118.5°	120.1°
C22	C21	H11	118.5°	119.9°
C21	C22	H12	120.0°	120.0°
C21	C22	H13	120.0°	120.0°
C20	N19	C17	120.4°	120.0°
N19	C20	H9	108.2°	109.5°
N19	C20	H10	108.2°	109.5°
C20	N19	H20	119.8°	119.9°
N19	C17	O18	124.9°	120.0°
N19	C17	N16	113.3°	120.0°
C17	N19	H20	119.8°	120.1°
O18	C17	N16	121.8°	120.0°
C17	N16	C14	121.1°	120.0°
C17	N16	H19	119.5°	120.0°
N16	C14	S13	122.4°	124.9°
N16	C14	N15	121.3°	124.9°
C14	N16	H19	119.5°	120.0°
S13	C14	N15	116.2°	110.2°
C14	S13	C12	87.0°	90.5°
C14	N15	C11	110.3°	117.8°
S13	C12	C11	111.7°	108.4°
S13	C12	N6	123.9°	130.7°
N15	C11	C12	114.8°	113.1°
N15	C11	C10	126.9°	128.5°
C3	C2	C4	109.6°	109.4°
C3	C2	C1	111.0°	109.5°
C3	C2	H4	109.5°	109.5°
C2	C3	H5	109.5°	109.5°
C2	C3	H6	109.5°	109.4°
C2	C3	H7	109.5°	109.5°
C4	C2	C1	107.7°	109.5°
C2	C4	C5	111.7°	109.5°
C4	C2	H4	109.4°	109.5°
C2	C4	H15	108.9°	109.5°
C2	C4	H16	108.9°	109.5°
C2	C1	H1	109.5°	109.4°
C2	C1	H2	109.5°	109.4°
C2	C1	H3	109.5°	109.5°
C1	C2	H4	109.5°	109.5°
C4	C5	N6	113.8°	109.4°
C5	C4	H15	108.9°	109.5°
C5	C4	H16	108.9°	109.4°
C4	C5	H17	108.4°	109.4°
C4	C5	H18	108.4°	109.5°
C12	C11	C10	118.3°	118.5°
C11	C12	N6	124.4°	120.9°
C11	C10	C9	120.7°	119.7°
C11	C10	H8	119.6°	120.1°
C12	N6	C5	122.4°	119.4°
C12	N6	C7	118.8°	121.3°
C10	C9	C7	119.5°	119.6°
C10	C9	C23	121.4°	120.2°
C9	C10	H8	119.7°	120.2°
C5	N6	C7	118.8°	119.4°
N6	C5	H17	108.4°	109.5°
N6	C5	H18	108.4°	109.5°
N6	C7	C9	118.3°	120.0°
N6	C7	O8	120.0°	120.0°
C7	C9	C23	119.1°	120.2°
C9	C7	O8	121.7°	120.0°
C9	C23	C24	118.7°	120.5°
C9	C23	C28	122.6°	120.6°
C24	C23	C28	118.7°	118.9°
C23	C24	C25	117.0°	118.3°
C23	C24	H14	121.5°	120.9°
C23	C28	N27	126.6°	120.6°
C23	C28	H23	116.7°	119.7°
C24	C25	C26	119.2°	119.3°
C25	C24	H14	121.5°	120.8°
C24	C25	H21	120.4°	120.3°
C28	N27	C26	112.3°	121.9°
N27	C28	H23	116.7°	119.7°
C25	C26	N27	126.1°	121.0°
C26	C25	H21	120.4°	120.4°
C25	C26	H22	116.9°	119.5°
N27	C26	H22	116.9°	119.5°
H1	C1	H2	109.4°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.5°
H5	C3	H6	109.5°	109.5°
H5	C3	H7	109.4°	109.5°
H6	C3	H7	109.5°	109.5°
H9	C20	H10	109.5°	109.4°
H12	C22	H13	120.0°	120.0°
H15	C4	H16	109.4°	109.5°
H17	C5	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C20	C21	C22	H11	180.0°	179.9°
C21	C20	N19	H9	120.7°	120.0°
C21	C20	N19	H10	120.8°	120.1°
C21	C20	N19	C17	132.8°	179.9°
C21	C20	H9	H10	117.7°	120.0°
C20	C21	C22	H12	180.0°	179.9°
C20	C21	C22	H13	0.0°	0.0°
C21	C20	N19	H20	47.3°	0.0°
C22	C21	C20	N19	0.5°	125.0°
C22	C21	C20	H9	120.2°	115.0°
C22	C21	C20	H10	121.3°	4.9°
C21	C22	H12	H13	180.0°	179.9°
C20	N19	C17	H20	180.0°	179.9°
C20	N19	C17	O18	10.2°	0.1°
C20	N19	C17	N16	169.7°	180.0°
N19	C20	H9	H10	117.7°	120.0°
N19	C20	C21	H11	179.5°	54.9°
N19	C17	O18	N16	179.9°	179.9°
N19	C17	N16	C14	178.9°	179.9°
C17	N19	C20	H9	106.5°	59.9°
C17	N19	C20	H10	12.0°	60.0°
N19	C17	N16	H19	1.1°	0.1°
O18	C17	N16	C14	1.2°	0.0°
O18	C17	N16	H19	178.8°	180.0°
O18	C17	N19	H20	169.8°	180.0°
C17	N16	C14	H19	180.0°	180.0°
C17	N16	C14	S13	7.2°	180.0°
C17	N16	C14	N15	174.4°	0.6°
N16	C17	N19	H20	10.3°	0.1°
N16	C14	S13	N15	178.5°	179.5°
N16	C14	S13	C12	179.2°	180.0°
N16	C14	N15	C11	178.8°	179.6°
S13	C14	N15	C11	0.2°	0.9°
C14	S13	C12	C11	0.9°	0.0°
C14	S13	C12	N6	180.0°	179.4°
S13	C14	N16	H19	172.8°	0.0°
N15	C14	S13	C12	0.6°	0.5°
C14	N15	C11	C12	0.5°	0.9°
C14	N15	C11	C10	179.0°	179.6°
N15	C14	N16	H19	5.6°	179.4°
S13	C12	C11	N15	1.0°	0.5°
S13	C12	C11	N6	179.1°	179.5°
S13	C12	C11	C10	179.6°	180.0°
S13	C12	N6	C5	1.8°	0.4°
S13	C12	N6	C7	179.7°	179.9°
N15	C11	C12	C10	178.6°	179.5°
N15	C11	C12	N6	179.9°	180.0°
N15	C11	C10	C9	178.9°	179.6°
N15	C11	C10	H8	1.1°	0.4°
C3	C2	C4	C1	120.9°	120.0°
C3	C2	C4	H4	120.1°	120.0°
C3	C2	C1	H4	121.1°	120.0°
C3	C2	C4	C5	73.4°	175.0°
C3	C2	C1	H1	180.0°	60.0°
C3	C2	C1	H2	60.0°	180.0°
C3	C2	C1	H3	60.0°	60.0°
C2	C3	H5	H6	120.0°	120.0°
C2	C3	H5	H7	120.0°	120.0°
C2	C3	H6	H7	120.0°	120.0°
C3	C2	C4	H15	46.9°	55.0°
C3	C2	C4	H16	166.2°	65.1°
C4	C2	C1	H4	118.9°	120.0°
C2	C4	C5	H15	120.4°	120.1°
C2	C4	C5	H16	120.4°	120.0°
C2	C4	C5	N6	166.3°	180.0°
C4	C2	C1	H1	60.0°	180.0°
C4	C2	C1	H2	180.0°	60.0°
C4	C2	C1	H3	60.0°	60.0°
C4	C2	C3	H5	180.0°	60.0°
C4	C2	C3	H6	60.0°	180.0°
C4	C2	C3	H7	60.0°	60.0°
C2	C4	H15	H16	119.0°	120.0°
C2	C4	C5	H17	73.0°	60.1°
C2	C4	C5	H18	45.7°	60.0°
C1	C2	C4	C5	47.4°	65.0°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H5	61.1°	180.0°
C1	C2	C3	H6	178.9°	60.0°
C1	C2	C3	H7	58.9°	60.0°
C1	C2	C4	H15	167.8°	175.0°
C1	C2	C4	H16	72.9°	54.9°
C4	C5	N6	C12	82.3°	90.3°
C4	C5	N6	H17	120.6°	119.9°
C4	C5	N6	H18	120.6°	120.0°
C4	C5	N6	C7	99.9°	90.0°
C5	C4	C2	H4	166.4°	55.0°
C5	C4	H15	H16	119.0°	119.9°
C4	C5	H17	H18	118.1°	120.1°
C12	C11	C10	C9	0.5°	0.2°
C11	C12	N6	C5	179.1°	179.8°
C11	C12	N6	C7	1.3°	0.5°
C12	C11	C10	H8	179.5°	179.8°
C10	C11	C12	N6	1.3°	0.5°
C11	C10	C9	H8	180.0°	180.0°
C11	C10	C9	C7	0.1°	0.1°
C11	C10	C9	C23	179.3°	180.0°
C12	N6	C5	C7	177.8°	179.7°
C12	N6	C7	C9	0.6°	0.3°
C12	N6	C7	O8	179.6°	179.7°
C12	N6	C5	H17	157.1°	29.6°
C12	N6	C5	H18	38.3°	149.7°
C10	C9	C7	N6	0.1°	0.0°
C10	C9	C7	C23	179.2°	179.9°
C10	C9	C7	O8	179.7°	180.0°
C10	C9	C23	C24	127.4°	64.9°
C10	C9	C23	C28	53.3°	115.1°
C5	N6	C7	C9	178.5°	179.9°
C5	N6	C7	O8	1.7°	0.0°
N6	C5	C4	H15	46.0°	60.0°
N6	C5	C4	H16	73.3°	60.0°
N6	C5	H17	H18	118.0°	120.0°
N6	C7	C9	O8	179.8°	179.9°
N6	C7	C9	C23	179.3°	180.0°
C7	N6	C5	H17	20.8°	150.0°
C7	N6	C5	H18	139.5°	30.0°
C7	C9	C23	C24	51.8°	115.0°
C7	C9	C23	C28	127.5°	65.0°
C7	C9	C10	H8	179.9°	179.9°
C23	C9	C7	O8	0.5°	0.1°
C9	C23	C24	C28	179.3°	180.0°
C9	C23	C24	C25	178.9°	180.0°
C9	C23	C28	N27	178.6°	179.4°
C23	C9	C10	H8	0.7°	0.0°
C9	C23	C24	H14	1.1°	0.3°
C9	C23	C28	H23	1.4°	0.0°
C23	C24	C25	H14	180.0°	179.8°
C24	C23	C28	N27	0.6°	0.6°
C23	C24	C25	C26	0.3°	0.2°
C23	C24	C25	H21	179.7°	179.7°
C24	C23	C28	H23	179.4°	180.0°
C28	C23	C24	C25	0.3°	0.0°
C23	C28	N27	H23	180.0°	179.5°
C23	C28	N27	C26	0.2°	0.9°
C28	C23	C24	H14	179.7°	179.7°
C24	C25	C26	H21	180.0°	179.9°
C24	C25	C26	N27	0.7°	0.1°
C24	C25	C26	H22	179.3°	180.0°
C28	N27	C26	C25	0.5°	0.6°
C28	N27	C26	H22	179.5°	179.4°
C25	C26	N27	H22	180.0°	179.9°
C26	C25	C24	H14	179.7°	180.0°
N27	C26	C25	H21	179.2°	180.0°
C26	N27	C28	H23	179.8°	179.7°
H1	C1	H2	H3	120.0°	120.1°
H1	C1	C2	H4	58.9°	60.0°
H2	C1	C2	H4	61.1°	60.0°
H3	C1	C2	H4	179.0°	180.0°
H4	C2	C3	H5	60.0°	60.0°
H4	C2	C3	H6	60.0°	60.0°
H4	C2	C3	H7	179.9°	180.0°
H4	C2	C4	H15	73.2°	65.0°
H4	C2	C4	H16	46.1°	174.9°
H5	C3	H6	H7	119.9°	120.0°
H9	C20	C21	H11	59.8°	65.1°
H9	C20	N19	H20	73.5°	120.0°
H10	C20	C21	H11	58.7°	175.0°
H10	C20	N19	H20	168.0°	120.1°
H11	C21	C22	H12	0.0°	0.0°
H11	C21	C22	H13	180.0°	179.9°
H14	C24	C25	H21	0.3°	0.1°
H15	C4	C5	H17	166.6°	60.0°
H15	C4	C5	H18	74.7°	180.0°
H16	C4	C5	H17	47.3°	180.0°
H16	C4	C5	H18	166.1°	60.0°
H21	C25	C26	H22	0.8°	0.1°

Release date:	2013-11-20
Definition date:	2013-09-18
Last modified:	2013-11-15
Release status:	REL
Processing site:	RCSB
Derived from:	4MOT