16I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C4	doub	1.22Å	1.21Å
C4	C3	sing	1.47Å	1.51Å
C4	N	sing	1.35Å	1.34Å
C3	C1	doub	1.37Å	1.39Å	Aromatic
C3	S	sing	1.76Å	1.74Å	Aromatic
C1	C	sing	1.38Å	1.40Å	Aromatic
C	C19	doub	1.34Å	1.40Å	Aromatic
N	C5	sing	1.39Å	1.37Å
C5	C6	sing	1.39Å	1.40Å	Aromatic
C5	C10	doub	1.39Å	1.39Å	Aromatic
C6	C7	doub	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.40Å	1.40Å	Aromatic
C10	C9	sing	1.38Å	1.40Å	Aromatic
C9	C8	doub	1.40Å	1.39Å	Aromatic
C8	C11	sing	1.48Å	1.50Å
C11	N2	sing	1.37Å	1.35Å
C11	N1	doub	1.31Å	1.37Å
N2	C18	sing	1.35Å	1.36Å
C18	O1	doub	1.22Å	1.25Å
C18	C17	sing	1.47Å	1.49Å
N1	C12	sing	1.35Å	1.37Å
C19	S	sing	1.71Å	1.74Å	Aromatic
C12	C17	sing	1.41Å	1.47Å	Aromatic
C12	C13	doub	1.40Å	1.41Å	Aromatic
C17	C16	doub	1.39Å	1.42Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C14	C15	doub	1.39Å	1.41Å	Aromatic
C15	C16	sing	1.38Å	1.41Å	Aromatic
N	H	sing	0.97Å	1.00Å
C1	H1	sing	1.08Å	1.08Å
C	HA	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
N2	H2	sing	0.97Å	1.00Å
C13	H13	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C4	C3	119.3°	120.0°
O	C4	N	122.5°	120.0°
C3	C4	N	118.2°	120.0°
C4	C3	C1	133.0°	125.4°
C4	C3	S	117.6°	125.5°
C4	N	C5	125.1°	120.0°
C4	N	H	117.4°	120.0°
C1	C3	S	109.4°	109.1°
C3	C1	C	112.4°	113.2°
C3	C1	H1	123.8°	123.3°
C3	S	C19	94.6°	91.6°
C1	C	C19	116.4°	115.1°
C	C1	H1	123.8°	123.4°
C1	C	HA	121.8°	122.4°
C	C19	S	107.2°	111.0°
C19	C	HA	121.8°	122.5°
C	C19	H19	126.4°	124.5°
N	C5	C6	119.8°	120.0°
N	C5	C10	120.3°	119.9°
C5	N	H	117.5°	120.0°
C6	C5	C10	119.9°	120.1°
C5	C6	C7	119.3°	120.1°
C5	C6	H6	120.3°	120.0°
C5	C10	C9	121.2°	120.1°
C5	C10	H10	119.4°	120.0°
C6	C7	C8	120.7°	119.9°
C7	C6	H6	120.4°	120.0°
C6	C7	H7	119.7°	120.0°
C7	C8	C9	120.3°	119.9°
C7	C8	C11	119.7°	120.1°
C8	C7	H7	119.6°	120.1°
C10	C9	C8	118.6°	119.9°
C9	C10	H10	119.4°	119.9°
C10	C9	H9	120.7°	120.0°
C9	C8	C11	119.9°	120.1°
C8	C9	H9	120.7°	120.1°
C8	C11	N2	120.0°	118.5°
C8	C11	N1	117.0°	118.5°
N2	C11	N1	122.9°	123.1°
C11	N2	C18	120.9°	120.4°
C11	N2	H2	119.5°	119.8°
C11	N1	C12	122.4°	121.7°
N2	C18	O1	120.9°	121.2°
N2	C18	C17	119.1°	117.5°
C18	N2	H2	119.6°	119.8°
O1	C18	C17	120.0°	121.3°
C18	C17	C12	117.5°	118.2°
C18	C17	C16	122.9°	121.8°
N1	C12	C17	117.1°	119.2°
N1	C12	C13	122.7°	121.5°
S	C19	H19	126.4°	124.5°
C17	C12	C13	120.2°	119.3°
C12	C17	C16	119.6°	120.0°
C12	C13	C14	118.7°	119.7°
C12	C13	H13	120.7°	120.2°
C17	C16	C15	118.9°	119.5°
C17	C16	H16	120.6°	120.2°
C13	C14	C15	121.9°	120.9°
C14	C13	H13	120.7°	120.2°
C13	C14	H14	119.1°	119.6°
C14	C15	C16	120.8°	120.6°
C15	C14	H14	119.0°	119.5°
C14	C15	H15	119.6°	119.8°
C15	C16	H16	120.6°	120.2°
C16	C15	H15	119.6°	119.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C4	C3	N	178.4°	179.7°
O	C4	C3	C1	160.3°	0.0°
O	C4	C3	S	21.4°	179.7°
O	C4	N	C5	9.2°	5.2°
O	C4	N	H	170.8°	174.7°
C4	C3	C1	S	178.4°	179.7°
C4	C3	C1	C	179.1°	180.0°
C3	C4	N	C5	172.4°	174.5°
C4	C3	S	C19	179.3°	180.0°
C3	C4	N	H	7.6°	5.5°
C4	C3	C1	H1	0.9°	0.1°
N	C4	C3	C1	21.2°	179.7°
N	C4	C3	S	157.1°	0.0°
C4	N	C5	H	180.0°	180.0°
C4	N	C5	C6	111.0°	146.6°
C4	N	C5	C10	70.7°	33.8°
C3	C1	C	H1	180.0°	179.9°
C3	C1	C	C19	0.5°	0.0°
C1	C3	S	C19	0.6°	0.3°
C3	C1	C	HA	179.5°	180.0°
S	C3	C1	C	0.7°	0.2°
C3	S	C19	C	0.4°	0.3°
S	C3	C1	H1	179.3°	179.8°
C3	S	C19	H19	179.7°	179.9°
C1	C	C19	HA	180.0°	180.0°
C1	C	C19	S	0.0°	0.2°
C1	C	C19	H19	180.0°	180.0°
C	C19	S	H19	180.0°	179.8°
C19	C	C1	H1	179.5°	180.0°
N	C5	C6	C10	178.3°	179.6°
N	C5	C6	C7	179.4°	180.0°
N	C5	C10	C9	178.4°	179.9°
N	C5	C6	H6	0.6°	0.1°
N	C5	C10	H10	1.6°	0.1°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.2°	0.1°
C6	C5	C10	C9	0.1°	0.3°
C6	C5	N	H	69.0°	33.4°
C6	C5	C10	H10	179.9°	179.7°
C5	C6	C7	H7	179.8°	180.0°
C10	C5	C6	C7	1.1°	0.4°
C5	C10	C9	H10	180.0°	180.0°
C5	C10	C9	C8	2.3°	0.0°
C10	C5	N	H	109.3°	146.3°
C10	C5	C6	H6	178.9°	179.7°
C5	C10	C9	H9	177.8°	180.0°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	2.6°	0.3°
C6	C7	C8	C11	177.6°	180.0°
C7	C8	C9	C10	3.6°	0.3°
C7	C8	C9	C11	175.1°	179.7°
C7	C8	C11	N2	18.6°	180.0°
C7	C8	C11	N1	157.3°	0.2°
C8	C7	C6	H6	179.8°	180.0°
C7	C8	C9	H9	176.5°	179.7°
C10	C9	C8	H9	180.0°	179.9°
C10	C9	C8	C11	178.6°	179.9°
C9	C8	C11	N2	166.3°	0.3°
C9	C8	C11	N1	17.8°	179.9°
C8	C9	C10	H10	177.7°	179.9°
C9	C8	C7	H7	177.5°	179.7°
C8	C11	N2	N1	175.7°	179.8°
C8	C11	N2	C18	179.4°	180.0°
C8	C11	N1	C12	177.6°	180.0°
C11	C8	C7	H7	2.4°	0.0°
C11	C8	C9	H9	1.4°	0.0°
C8	C11	N2	H2	0.6°	0.0°
C11	N2	C18	H2	180.0°	180.0°
C11	N2	C18	O1	177.1°	180.0°
C11	N2	C18	C17	4.2°	0.0°
N2	C11	N1	C12	1.8°	0.2°
N1	C11	N2	C18	3.7°	0.2°
C11	N1	C12	C17	0.5°	0.0°
C11	N1	C12	C13	179.1°	180.0°
N1	C11	N2	H2	176.3°	179.8°
N2	C18	O1	C17	178.6°	180.0°
N2	C18	C17	C12	2.9°	0.2°
N2	C18	C17	C16	177.7°	180.0°
O1	C18	C17	C12	178.4°	179.7°
O1	C18	C17	C16	0.9°	0.0°
O1	C18	N2	H2	2.9°	0.0°
C18	C17	C12	N1	1.1°	0.2°
C18	C17	C12	C16	179.3°	179.8°
C18	C17	C12	C13	178.5°	179.8°
C18	C17	C16	C15	179.1°	179.7°
C17	C18	N2	H2	175.8°	180.0°
C18	C17	C16	H16	0.9°	0.1°
N1	C12	C17	C13	179.6°	180.0°
N1	C12	C17	C16	179.6°	180.0°
N1	C12	C13	C14	179.7°	180.0°
N1	C12	C13	H13	0.2°	0.0°
S	C19	C	HA	180.0°	179.8°
C17	C12	C13	C14	0.1°	0.0°
C12	C17	C16	C15	0.2°	0.0°
C17	C12	C13	H13	179.9°	180.0°
C12	C17	C16	H16	179.8°	179.8°
C13	C12	C17	C16	0.8°	0.0°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	1.1°	0.0°
C12	C13	C14	H14	178.9°	180.0°
C17	C16	C15	C14	1.0°	0.0°
C17	C16	C15	H16	180.0°	179.8°
C17	C16	C15	H15	179.0°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	1.7°	0.0°
C13	C14	C15	H15	178.2°	180.0°
C14	C15	C16	H15	180.0°	180.0°
C15	C14	C13	H13	178.9°	180.0°
C14	C15	C16	H16	179.0°	179.8°
C16	C15	C14	H14	178.3°	180.0°
H1	C1	C	HA	0.5°	0.1°
HA	C	C19	H19	0.0°	0.1°
H6	C6	C7	H7	0.2°	0.1°
H10	C10	C9	H9	2.3°	0.0°
H13	C13	C14	H14	1.1°	0.1°
H16	C16	C15	H15	1.1°	0.2°
H14	C14	C15	H15	1.8°	0.0°

Release date:	2013-10-30
Definition date:	2013-06-24
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4BUV