69S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	doub	1.38Å	1.52Å	Aromatic
C17	C18	sing	1.39Å	1.35Å	Aromatic
C16	C15	sing	1.40Å	1.35Å	Aromatic
O27	C18	sing	1.36Å	1.41Å
C18	C19	doub	1.40Å	1.51Å	Aromatic
C15	C10	sing	1.48Å	1.51Å
C15	C20	doub	1.39Å	1.50Å	Aromatic
N14	C11	sing	1.39Å	1.42Å
C10	C11	doub	1.38Å	1.37Å	Aromatic
C10	C9	sing	1.42Å	1.41Å	Aromatic
C11	N12	sing	1.36Å	1.39Å	Aromatic
C9	C2	sing	1.48Å	1.51Å
C9	N13	doub	1.31Å	1.37Å	Aromatic
C19	C20	sing	1.39Å	1.34Å	Aromatic
C19	C21	sing	1.48Å	1.51Å
C2	C3	doub	1.39Å	1.39Å	Aromatic
C2	C7	sing	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C6	C5	sing	1.39Å	1.38Å	Aromatic
N12	N13	sing	1.40Å	1.38Å	Aromatic
C5	O8	sing	1.36Å	1.41Å
C21	C26	doub	1.39Å	1.38Å	Aromatic
C21	C22	sing	1.39Å	1.38Å	Aromatic
C26	C25	sing	1.38Å	1.39Å	Aromatic
C22	C23	doub	1.39Å	1.38Å	Aromatic
C25	C24	doub	1.38Å	1.38Å	Aromatic
C23	C24	sing	1.39Å	1.39Å	Aromatic
C23	N1	sing	1.40Å	1.42Å
C3	H1	sing	1.08Å	1.08Å
C4	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C20	H5	sing	1.08Å	1.08Å
C24	H6	sing	1.08Å	1.08Å
C25	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C17	H9	sing	1.08Å	1.08Å
C22	H10	sing	1.08Å	1.08Å
N1	H11	sing	0.97Å	1.00Å
N1	H12	sing	0.97Å	1.00Å
O27	H13	sing	0.97Å	0.95Å
O8	H14	sing	0.97Å	0.95Å
N12	H15	sing	0.97Å	1.00Å
N14	H16	sing	0.97Å	1.00Å
N14	H17	sing	0.97Å	1.00Å
C26	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C17	C18	120.6°	120.3°
C17	C16	C15	119.2°	120.1°
C17	C16	H8	120.4°	120.0°
C16	C17	H9	119.7°	119.9°
C17	C18	O27	121.0°	120.0°
C17	C18	C19	119.3°	120.0°
C18	C17	H9	119.7°	119.9°
C16	C15	C10	124.6°	120.0°
C16	C15	C20	119.8°	120.0°
C15	C16	H8	120.4°	119.9°
O27	C18	C19	119.7°	120.0°
C18	O27	H13	109.5°	114.0°
C18	C19	C20	119.9°	119.8°
C18	C19	C21	124.0°	120.1°
C10	C15	C20	115.6°	120.0°
C15	C10	C11	123.8°	126.4°
C15	C10	C9	128.4°	126.4°
C15	C20	C19	121.1°	119.8°
C15	C20	H5	119.5°	120.1°
N14	C11	C10	126.5°	126.3°
N14	C11	N12	125.2°	126.2°
C11	N14	H16	109.5°	119.9°
C11	N14	H17	109.5°	120.1°
C11	C10	C9	107.7°	107.2°
C10	C11	N12	108.3°	107.4°
C10	C9	C2	130.0°	126.0°
C10	C9	N13	107.6°	108.1°
C11	N12	N13	107.8°	108.3°
C11	N12	H15	126.1°	125.8°
C2	C9	N13	122.4°	125.9°
C9	C2	C3	122.3°	120.0°
C9	C2	C7	118.1°	120.1°
C9	N13	N12	108.6°	108.9°
C20	C19	C21	116.1°	120.1°
C19	C20	H5	119.4°	120.1°
C19	C21	C26	119.6°	120.1°
C19	C21	C22	120.0°	120.1°
C3	C2	C7	119.5°	119.9°
C2	C3	C4	120.1°	119.9°
C2	C3	H1	119.9°	120.1°
C2	C7	C6	120.5°	120.0°
C2	C7	H4	119.7°	120.0°
C3	C4	C5	120.1°	120.1°
C4	C3	H1	120.0°	120.0°
C3	C4	H2	120.0°	120.0°
C7	C6	C5	119.9°	120.1°
C7	C6	H3	120.1°	119.9°
C6	C7	H4	119.8°	120.0°
C4	C5	C6	119.9°	120.1°
C4	C5	O8	120.3°	119.9°
C5	C4	H2	120.0°	120.0°
C6	C5	O8	119.7°	119.9°
C5	C6	H3	120.0°	120.0°
N13	N12	H15	126.1°	125.9°
C5	O8	H14	109.5°	114.0°
C26	C21	C22	120.4°	119.8°
C21	C26	C25	119.9°	120.1°
C21	C26	H18	120.1°	119.9°
C21	C22	C23	119.9°	119.8°
C21	C22	H10	120.1°	120.1°
C26	C25	C24	119.7°	120.2°
C26	C25	H7	120.1°	119.9°
C25	C26	H18	120.0°	120.0°
C22	C23	C24	120.0°	120.0°
C22	C23	N1	119.0°	120.0°
C23	C22	H10	120.1°	120.1°
C25	C24	C23	120.2°	120.2°
C25	C24	H6	119.9°	119.9°
C24	C25	H7	120.2°	119.9°
C24	C23	N1	121.0°	120.0°
C23	C24	H6	119.9°	119.9°
C23	N1	H11	109.5°	120.0°
C23	N1	H12	109.4°	120.0°
H11	N1	H12	109.5°	120.0°
H16	N14	H17	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C17	C18	H9	180.0°	180.0°
C17	C16	C15	H8	180.0°	180.0°
C16	C17	C18	O27	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.3°
C17	C16	C15	C10	179.8°	180.0°
C17	C16	C15	C20	0.3°	0.0°
C18	C17	C16	C15	0.4°	0.0°
C17	C18	O27	C19	179.9°	179.7°
C17	C18	C19	C20	0.6°	0.6°
C17	C18	C19	C21	179.9°	179.7°
C18	C17	C16	H8	179.6°	180.0°
C17	C18	O27	H13	180.0°	90.0°
C16	C15	C10	C20	179.9°	179.9°
C16	C15	C10	C11	116.7°	113.5°
C16	C15	C10	C9	65.5°	66.5°
C16	C15	C20	C19	0.2°	0.2°
C16	C15	C20	H5	179.8°	180.0°
C15	C16	C17	H9	179.7°	180.0°
O27	C18	C19	C20	179.5°	179.8°
O27	C18	C19	C21	0.2°	0.0°
O27	C18	C17	H9	0.0°	0.1°
C18	C19	C20	C15	0.7°	0.5°
C18	C19	C20	C21	179.3°	179.7°
C18	C19	C21	C26	114.6°	130.3°
C18	C19	C21	C22	67.8°	49.5°
C18	C19	C20	H5	179.3°	179.7°
C19	C18	C17	H9	179.9°	179.7°
C19	C18	O27	H13	0.1°	89.7°
C15	C10	C11	N14	2.0°	0.0°
C15	C10	C11	C9	178.2°	180.0°
C15	C10	C11	N12	178.7°	180.0°
C15	C10	C9	C2	0.3°	0.0°
C15	C10	C9	N13	178.3°	179.8°
C10	C15	C20	C19	179.6°	179.7°
C10	C15	C20	H5	0.4°	0.1°
C10	C15	C16	H8	0.2°	0.0°
C20	C15	C10	C11	63.2°	66.5°
C20	C15	C10	C9	114.6°	113.5°
C15	C20	C19	H5	180.0°	179.8°
C15	C20	C19	C21	180.0°	179.7°
C20	C15	C16	H8	179.7°	180.0°
N14	C11	C10	N12	179.4°	179.9°
N14	C11	C10	C9	179.9°	180.0°
N14	C11	N12	N13	179.9°	179.8°
N14	C11	N12	H15	0.1°	0.1°
C11	N14	H16	H17	120.0°	180.0°
C11	C10	C9	C2	178.4°	180.0°
C11	C10	C9	N13	0.2°	0.2°
C10	C11	N12	N13	0.6°	0.3°
C10	C11	N12	H15	179.4°	180.0°
C10	C11	N14	H16	180.0°	0.1°
C10	C11	N14	H17	60.0°	180.0°
C9	C10	C11	N12	0.5°	0.0°
C10	C9	C2	N13	178.4°	179.7°
C10	C9	C2	C3	17.0°	41.4°
C10	C9	C2	C7	165.7°	138.9°
C10	C9	N13	N12	0.1°	0.4°
C11	N12	N13	C9	0.4°	0.4°
C11	N12	N13	H15	180.0°	179.7°
N12	C11	N14	H16	0.8°	180.0°
N12	C11	N14	H17	119.3°	0.0°
C9	C2	C3	C7	177.3°	179.7°
C9	C2	C3	C4	178.4°	179.8°
C9	C2	C7	C6	178.5°	179.7°
C2	C9	N13	N12	178.9°	179.8°
C9	C2	C3	H1	1.6°	0.3°
C9	C2	C7	H4	1.5°	0.3°
N13	C9	C2	C3	161.5°	138.9°
N13	C9	C2	C7	15.9°	40.8°
C9	N13	N12	H15	179.6°	179.8°
C20	C19	C21	C26	66.1°	49.9°
C20	C19	C21	C22	111.5°	130.3°
C19	C21	C26	C22	177.7°	179.8°
C19	C21	C26	C25	178.9°	179.7°
C19	C21	C22	C23	178.6°	179.7°
C21	C19	C20	H5	0.0°	0.0°
C19	C21	C22	H10	1.4°	0.3°
C19	C21	C26	H18	1.2°	0.2°
C2	C3	C4	H1	180.0°	179.9°
C3	C2	C7	C6	1.0°	0.0°
C2	C3	C4	C5	0.5°	0.0°
C2	C3	C4	H2	179.5°	180.0°
C3	C2	C7	H4	179.0°	180.0°
C7	C2	C3	C4	1.0°	0.0°
C2	C7	C6	H4	180.0°	180.0°
C2	C7	C6	C5	0.5°	0.0°
C7	C2	C3	H1	179.0°	180.0°
C2	C7	C6	H3	179.5°	179.9°
C3	C4	C5	H2	180.0°	180.0°
C3	C4	C5	C6	0.1°	0.0°
C3	C4	C5	O8	179.9°	180.0°
C7	C6	C5	C4	0.1°	0.0°
C7	C6	C5	H3	180.0°	179.9°
C7	C6	C5	O8	179.9°	180.0°
C4	C5	C6	O8	180.0°	180.0°
C5	C4	C3	H1	179.5°	180.0°
C4	C5	C6	H3	179.9°	179.9°
C4	C5	O8	H14	180.0°	89.9°
C6	C5	C4	H2	179.9°	179.9°
C5	C6	C7	H4	179.6°	180.0°
C6	C5	O8	H14	0.0°	90.0°
O8	C5	C4	H2	0.1°	0.0°
O8	C5	C6	H3	0.1°	0.1°
C21	C26	C25	H18	180.0°	179.9°
C26	C21	C22	C23	1.0°	0.1°
C21	C26	C25	C24	1.1°	0.2°
C21	C26	C25	H7	178.9°	180.0°
C26	C21	C22	H10	179.0°	179.9°
C22	C21	C26	C25	1.2°	0.1°
C21	C22	C23	H10	180.0°	180.0°
C21	C22	C23	C24	0.6°	0.0°
C21	C22	C23	N1	180.0°	180.0°
C22	C21	C26	H18	178.8°	180.0°
C26	C25	C24	H7	180.0°	179.9°
C26	C25	C24	C23	0.7°	0.1°
C26	C25	C24	H6	179.3°	180.0°
C22	C23	C24	C25	0.5°	0.1°
C22	C23	C24	N1	179.4°	180.0°
C22	C23	C24	H6	179.5°	179.9°
C22	C23	N1	H11	180.0°	0.0°
C22	C23	N1	H12	60.0°	180.0°
C25	C24	C23	H6	180.0°	179.9°
C25	C24	C23	N1	179.9°	179.9°
C24	C25	C26	H18	179.0°	180.0°
C23	C24	C25	H7	179.3°	180.0°
C24	C23	C22	H10	179.4°	180.0°
C24	C23	N1	H11	0.6°	180.0°
C24	C23	N1	H12	120.6°	0.0°
N1	C23	C24	H6	0.1°	0.1°
N1	C23	C22	H10	0.0°	0.0°
C23	N1	H11	H12	120.0°	180.0°
H1	C3	C4	H2	0.5°	0.1°
H3	C6	C7	H4	0.5°	0.1°
H6	C24	C25	H7	0.7°	0.1°
H7	C25	C26	H18	1.0°	0.1°
H8	C16	C17	H9	0.3°	0.0°

Release date:	2016-04-06
Definition date:	2016-02-22
Last modified:	2016-04-01
Release status:	REL
Processing site:	RCSB
Derived from:	5IBG