35M

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O3	C6	doub	1.22Å	1.24Å
C6	C5	sing	1.48Å	1.50Å
C6	N	sing	1.35Å	1.43Å
C5	C4	sing	1.40Å	1.40Å	Aromatic
C5	C	doub	1.40Å	1.40Å	Aromatic
C4	C3	doub	1.38Å	1.40Å	Aromatic
C3	C2	sing	1.39Å	1.41Å	Aromatic
C2	O4	sing	1.36Å	1.36Å
C2	C1	doub	1.39Å	1.41Å	Aromatic
C1	C	sing	1.38Å	1.39Å	Aromatic
N	C7	sing	1.40Å	1.44Å
C7	C12	sing	1.39Å	1.40Å	Aromatic
C7	C8	doub	1.39Å	1.41Å	Aromatic
C12	C11	doub	1.39Å	1.41Å	Aromatic
C11	C10	sing	1.40Å	1.38Å	Aromatic
C11	C13	sing	1.48Å	1.48Å
C10	O2	sing	1.36Å	1.32Å
C10	C9	doub	1.39Å	1.42Å	Aromatic
C9	C8	sing	1.38Å	1.38Å	Aromatic
C13	N1	doub	1.33Å	1.41Å	Aromatic
C13	C14	sing	1.39Å	1.39Å	Aromatic
N1	C17	sing	1.32Å	1.37Å	Aromatic
C17	C16	doub	1.38Å	1.38Å	Aromatic
C16	C15	sing	1.40Å	1.40Å	Aromatic
C15	C14	doub	1.40Å	1.39Å	Aromatic
C15	C18	sing	1.48Å	1.48Å
C18	O1	doub	1.21Å	1.23Å
C18	O	sing	1.35Å	1.36Å
N	H	sing	0.97Å	1.00Å
C4	H4	sing	1.08Å	1.08Å
C	HA	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
O4	HB	sing	0.97Å	0.95Å
C1	H1	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C17	H17	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
O	HC	sing	0.97Å	0.95Å
O2	H2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O3	C6	C5	119.9°	120.0°
O3	C6	N	123.9°	120.0°
C5	C6	N	116.2°	120.0°
C6	C5	C4	122.1°	120.1°
C6	C5	C	117.1°	120.1°
C6	N	C7	128.1°	120.0°
C6	N	H	116.0°	120.0°
C4	C5	C	120.5°	119.8°
C5	C4	C3	119.8°	119.9°
C5	C4	H4	120.1°	120.1°
C5	C	C1	120.6°	119.9°
C5	C	HA	119.7°	120.0°
C4	C3	C2	119.0°	120.1°
C3	C4	H4	120.1°	120.0°
C4	C3	H3	120.5°	120.0°
C3	C2	O4	123.1°	119.9°
C3	C2	C1	121.5°	120.2°
C2	C3	H3	120.5°	119.9°
O4	C2	C1	115.4°	119.9°
C2	O4	HB	109.5°	114.0°
C2	C1	C	118.6°	120.0°
C2	C1	H1	120.7°	120.0°
C1	C	HA	119.7°	120.1°
C	C1	H1	120.7°	120.0°
N	C7	C12	118.4°	119.9°
N	C7	C8	122.3°	119.9°
C7	N	H	115.9°	120.0°
C12	C7	C8	119.3°	120.2°
C7	C12	C11	122.4°	119.8°
C7	C12	H12	118.8°	120.1°
C7	C8	C9	119.4°	120.2°
C7	C8	H8	120.3°	119.9°
C12	C11	C10	116.6°	119.8°
C12	C11	C13	117.4°	120.1°
C11	C12	H12	118.8°	120.1°
C10	C11	C13	125.7°	120.1°
C11	C10	O2	123.1°	120.1°
C11	C10	C9	122.0°	119.9°
C11	C13	N1	121.9°	119.6°
C11	C13	C14	117.0°	119.7°
O2	C10	C9	114.1°	120.0°
C10	O2	H2	109.5°	114.1°
C10	C9	C8	120.5°	120.2°
C10	C9	H9	119.8°	120.0°
C9	C8	H8	120.3°	119.9°
C8	C9	H9	119.8°	119.9°
N1	C13	C14	121.1°	120.7°
C13	N1	C17	118.0°	121.9°
C13	C14	C15	117.7°	118.9°
C13	C14	H14	121.1°	120.5°
N1	C17	C16	123.7°	121.1°
N1	C17	H17	118.2°	119.4°
C17	C16	C15	116.5°	119.2°
C16	C17	H17	118.2°	119.5°
C17	C16	H16	121.8°	120.4°
C16	C15	C14	122.5°	118.3°
C16	C15	C18	119.6°	120.9°
C15	C16	H16	121.7°	120.4°
C14	C15	C18	116.9°	120.9°
C15	C14	H14	121.2°	120.5°
C15	C18	O1	122.5°	120.0°
C15	C18	O	120.0°	120.0°
O1	C18	O	117.4°	120.0°
C18	O	HC	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O3	C6	C5	N	179.3°	179.8°
O3	C6	C5	C4	76.4°	0.1°
O3	C6	C5	C	97.7°	179.8°
O3	C6	N	C7	0.2°	5.2°
O3	C6	N	H	179.8°	174.8°
C6	C5	C4	C	174.0°	179.7°
C6	C5	C4	C3	171.6°	180.0°
C6	C5	C	C1	171.8°	179.8°
C5	C6	N	C7	179.5°	174.6°
C5	C6	N	H	0.5°	5.5°
C6	C5	C4	H4	8.4°	0.1°
C6	C5	C	HA	8.2°	0.0°
N	C6	C5	C4	104.2°	179.7°
N	C6	C5	C	81.6°	0.0°
C6	N	C7	H	180.0°	179.9°
C6	N	C7	C12	154.1°	147.1°
C6	N	C7	C8	28.4°	33.2°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	C2	0.3°	0.0°
C4	C5	C	C1	2.5°	0.5°
C4	C5	C	HA	177.5°	179.7°
C5	C4	C3	H3	179.7°	179.9°
C	C5	C4	C3	2.3°	0.3°
C5	C	C1	C2	0.6°	0.4°
C5	C	C1	HA	180.0°	179.8°
C	C5	C4	H4	177.7°	179.8°
C5	C	C1	H1	179.4°	179.7°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	O4	176.6°	180.0°
C4	C3	C2	C1	1.6°	0.1°
C3	C2	O4	C1	178.3°	179.9°
C3	C2	C1	C	1.4°	0.2°
C2	C3	C4	H4	179.7°	179.9°
C3	C2	O4	HB	180.0°	90.0°
C3	C2	C1	H1	178.6°	180.0°
O4	C2	C1	C	176.9°	179.8°
O4	C2	C3	H3	3.4°	0.1°
O4	C2	C1	H1	3.1°	0.1°
C2	C1	C	H1	180.0°	179.8°
C2	C1	C	HA	179.4°	179.8°
C1	C2	C3	H3	178.4°	180.0°
C1	C2	O4	HB	1.8°	89.9°
N	C7	C12	C8	177.6°	179.7°
N	C7	C12	C11	176.5°	180.0°
N	C7	C8	C9	176.2°	179.8°
N	C7	C12	H12	3.5°	0.0°
N	C7	C8	H8	3.8°	0.1°
C7	C12	C11	H12	180.0°	180.0°
C7	C12	C11	C10	0.7°	0.1°
C7	C12	C11	C13	173.0°	180.0°
C12	C7	C8	C9	1.3°	0.5°
C12	C7	N	H	25.9°	32.8°
C12	C7	C8	H8	178.7°	179.7°
C8	C7	C12	C11	1.1°	0.2°
C7	C8	C9	C10	1.1°	0.5°
C7	C8	C9	H8	180.0°	179.8°
C8	C7	N	H	151.6°	146.9°
C8	C7	C12	H12	178.9°	179.8°
C7	C8	C9	H9	178.9°	179.7°
C12	C11	C10	C13	173.1°	179.9°
C12	C11	C10	O2	168.6°	180.0°
C12	C11	C10	C9	0.4°	0.1°
C12	C11	C13	N1	164.7°	133.4°
C12	C11	C13	C14	17.3°	46.4°
C11	C10	O2	C9	169.8°	179.9°
C11	C10	C9	C8	0.6°	0.2°
C10	C11	C13	N1	8.4°	46.5°
C10	C11	C13	C14	169.6°	133.7°
C10	C11	C12	H12	179.3°	180.0°
C11	C10	C9	H9	179.3°	180.0°
C11	C10	O2	H2	180.0°	89.9°
C13	C11	C10	O2	18.3°	0.1°
C13	C11	C10	C9	172.7°	180.0°
C11	C13	N1	C14	177.9°	179.8°
C11	C13	N1	C17	174.2°	180.0°
C11	C13	C14	C15	170.1°	179.7°
C13	C11	C12	H12	7.0°	0.0°
C11	C13	C14	H14	9.9°	0.1°
O2	C10	C9	C8	169.3°	179.7°
O2	C10	C9	H9	10.7°	0.1°
C10	C9	C8	H9	180.0°	179.8°
C10	C9	C8	H8	178.9°	179.7°
C9	C10	O2	H2	10.2°	90.0°
C13	N1	C17	C16	1.4°	0.0°
N1	C13	C14	C15	7.9°	0.5°
N1	C13	C14	H14	172.1°	179.7°
C13	N1	C17	H17	178.6°	180.0°
C14	C13	N1	C17	3.7°	0.2°
C13	C14	C15	C16	7.4°	0.5°
C13	C14	C15	H14	180.0°	179.8°
C13	C14	C15	C18	161.2°	179.8°
N1	C17	C16	H17	180.0°	179.9°
N1	C17	C16	C15	2.0°	0.1°
N1	C17	C16	H16	178.0°	180.0°
C17	C16	C15	H16	180.0°	179.9°
C17	C16	C15	C14	2.6°	0.2°
C17	C16	C15	C18	165.7°	180.0°
C16	C15	C14	C18	168.6°	179.8°
C16	C15	C18	O1	36.6°	180.0°
C16	C15	C18	O	146.2°	0.1°
C16	C15	C14	H14	172.6°	179.7°
C15	C16	C17	H17	178.0°	180.0°
C14	C15	C18	O1	132.3°	0.3°
C14	C15	C18	O	44.8°	179.7°
C14	C15	C16	H16	177.4°	179.7°
C15	C18	O1	O	177.2°	180.0°
C18	C15	C14	H14	18.8°	0.0°
C18	C15	C16	H16	14.3°	0.1°
C15	C18	O	HC	177.3°	180.0°
O1	C18	O	HC	0.0°	0.1°
H4	C4	C3	H3	0.3°	0.0°
HA	C	C1	H1	0.6°	0.1°
H8	C8	C9	H9	1.1°	0.1°
H17	C17	C16	H16	2.0°	0.1°

Release date:	2016-01-13
Definition date:	2015-07-10
Last modified:	2016-01-08
Release status:	REL
Processing site:	EBI
Derived from:	5A7W