1O5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	N4	sing	1.47Å	1.48Å
N4	N5	sing	1.40Å	1.40Å	Aromatic
N4	C18	sing	1.35Å	1.32Å	Aromatic
N5	C20	doub	1.31Å	1.35Å	Aromatic
C18	C17	doub	1.36Å	1.39Å	Aromatic
C20	C17	sing	1.41Å	1.39Å	Aromatic
C17	C4	sing	1.48Å	1.49Å
C1	C2	sing	1.53Å	1.51Å
O1	C2	sing	1.43Å	1.42Å
O1	C3	sing	1.36Å	1.37Å
C4	C3	sing	1.40Å	1.49Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C3	C9	doub	1.37Å	1.39Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C9	C8	sing	1.40Å	1.38Å	Aromatic
C6	C8	doub	1.41Å	1.47Å	Aromatic
C6	N1	sing	1.37Å	1.34Å	Aromatic
C8	C7	sing	1.47Å	1.47Å	Aromatic
N1	N2	sing	1.40Å	1.40Å	Aromatic
C7	N2	doub	1.31Å	1.36Å	Aromatic
C7	C10	sing	1.48Å	1.49Å
C16	C10	doub	1.39Å	1.40Å	Aromatic
C16	C15	sing	1.38Å	1.40Å	Aromatic
C10	C11	sing	1.39Å	1.38Å	Aromatic
C15	C13	doub	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.51Å	Aromatic
C13	C14	sing	1.51Å	1.50Å
C12	S	sing	1.76Å	1.61Å
S	O2	doub	1.42Å	1.46Å
S	N3	sing	1.65Å	1.61Å
S	O3	doub	1.42Å	1.44Å
N3	H1	sing	0.97Å	1.00Å
N3	H2	sing	0.97Å	1.00Å
C11	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.09Å	1.10Å
C14	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C1	H14	sing	1.09Å	1.10Å
C1	H15	sing	1.09Å	1.10Å
C5	H16	sing	1.08Å	1.08Å
C20	H17	sing	1.08Å	1.08Å
C19	H18	sing	1.09Å	1.10Å
C19	H19	sing	1.09Å	1.10Å
C19	H20	sing	1.09Å	1.10Å
C18	H21	sing	1.08Å	1.08Å
N1	H9	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	N4	N5	115.3°	125.9°
C19	N4	C18	133.1°	125.9°
N4	C19	H18	109.5°	109.4°
N4	C19	H19	109.5°	109.5°
N4	C19	H20	109.5°	109.5°
N5	N4	C18	111.6°	108.2°
N4	N5	C20	106.0°	108.6°
N4	C18	C17	105.8°	107.6°
N4	C18	H21	127.1°	126.2°
N5	C20	C17	108.1°	108.1°
N5	C20	H17	125.9°	126.0°
C18	C17	C20	108.6°	107.6°
C18	C17	C4	124.9°	126.2°
C17	C18	H21	127.1°	126.2°
C20	C17	C4	126.5°	126.2°
C17	C20	H17	126.0°	126.0°
C17	C4	C3	119.8°	119.8°
C17	C4	C5	119.6°	119.8°
C1	C2	O1	106.5°	109.5°
C1	C2	H11	110.2°	109.4°
C1	C2	H12	110.2°	109.5°
C2	C1	H13	109.5°	109.4°
C2	C1	H14	109.5°	109.4°
C2	C1	H15	109.5°	109.5°
C2	O1	C3	121.7°	117.0°
O1	C2	H11	110.2°	109.5°
O1	C2	H12	110.2°	109.4°
O1	C3	C4	119.6°	119.8°
O1	C3	C9	120.4°	119.8°
C3	C4	C5	120.5°	120.3°
C4	C3	C9	120.0°	120.3°
C4	C5	C6	119.5°	119.7°
C4	C5	H16	120.2°	120.1°
C3	C9	C8	118.2°	119.9°
C3	C9	H10	120.9°	120.0°
C5	C6	C8	119.4°	119.6°
C5	C6	N1	133.8°	133.5°
C6	C5	H16	120.3°	120.2°
C9	C8	C6	122.3°	120.1°
C9	C8	C7	131.7°	133.7°
C8	C9	H10	120.8°	120.1°
C8	C6	N1	106.9°	106.9°
C6	C8	C7	105.9°	106.3°
C6	N1	N2	110.6°	109.2°
C6	N1	H9	124.7°	125.4°
C8	C7	N2	106.1°	107.6°
C8	C7	C10	127.0°	126.2°
N1	N2	C7	110.4°	110.0°
N2	N1	H9	124.7°	125.4°
N2	C7	C10	126.9°	126.2°
C7	C10	C16	122.2°	120.1°
C7	C10	C11	117.2°	120.1°
C10	C16	C15	122.4°	119.9°
C16	C10	C11	120.6°	119.8°
C10	C16	H8	118.8°	120.1°
C16	C15	C13	118.9°	120.1°
C16	C15	H7	120.5°	119.9°
C15	C16	H8	118.8°	120.0°
C10	C11	C12	120.4°	119.9°
C10	C11	H3	119.8°	120.1°
C15	C13	C12	118.8°	120.3°
C15	C13	C14	117.4°	119.8°
C13	C15	H7	120.5°	120.0°
C11	C12	C13	118.9°	120.1°
C11	C12	S	117.2°	119.9°
C12	C11	H3	119.8°	120.1°
C12	C13	C14	123.8°	119.9°
C13	C12	S	123.9°	120.0°
C13	C14	H4	109.5°	109.5°
C13	C14	H5	109.5°	109.5°
C13	C14	H6	109.5°	109.5°
C12	S	O2	114.1°	106.4°
C12	S	N3	110.3°	107.2°
C12	S	O3	104.7°	106.4°
O2	S	N3	105.4°	106.4°
O2	S	O3	111.3°	123.1°
N3	S	O3	111.2°	106.4°
S	N3	H1	109.5°	120.0°
S	N3	H2	109.5°	120.0°
H1	N3	H2	109.5°	119.9°
H4	C14	H5	109.5°	109.5°
H4	C14	H6	109.5°	109.4°
H5	C14	H6	109.4°	109.4°
H11	C2	H12	109.5°	109.5°
H13	C1	H14	109.4°	109.4°
H13	C1	H15	109.5°	109.5°
H14	C1	H15	109.5°	109.5°
H18	C19	H19	109.5°	109.5°
H18	C19	H20	109.5°	109.4°
H19	C19	H20	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	N4	N5	C18	179.5°	179.8°
C19	N4	N5	C20	180.0°	180.0°
C19	N4	C18	C17	179.2°	179.8°
N4	C19	H18	H19	120.0°	120.0°
N4	C19	H18	H20	120.0°	120.0°
N4	C19	H19	H20	120.0°	120.1°
C19	N4	C18	H21	0.8°	0.2°
N5	N4	C18	C17	0.1°	0.4°
N4	N5	C20	C17	1.0°	0.0°
N4	N5	C20	H17	179.0°	180.0°
N5	N4	C19	H18	0.0°	90.0°
N5	N4	C19	H19	120.0°	150.0°
N5	N4	C19	H20	120.0°	30.0°
N5	N4	C18	H21	179.9°	180.0°
C18	N4	N5	C20	0.5°	0.2°
N4	C18	C17	H21	180.0°	179.6°
N4	C18	C17	C20	0.7°	0.4°
N4	C18	C17	C4	178.4°	179.9°
C18	N4	C19	H18	179.3°	89.8°
C18	N4	C19	H19	60.7°	30.2°
C18	N4	C19	H20	59.3°	150.3°
N5	C20	C17	C18	1.1°	0.2°
N5	C20	C17	H17	180.0°	179.9°
N5	C20	C17	C4	178.7°	180.0°
C18	C17	C20	C4	177.6°	179.7°
C18	C17	C4	C3	144.8°	129.7°
C18	C17	C4	C5	32.7°	49.7°
C18	C17	C20	H17	178.9°	179.8°
C20	C17	C4	C3	32.4°	50.0°
C20	C17	C4	C5	150.1°	130.6°
C20	C17	C18	H21	179.3°	180.0°
C17	C4	C3	O1	1.3°	0.0°
C17	C4	C3	C5	177.5°	179.4°
C17	C4	C3	C9	179.3°	180.0°
C17	C4	C5	C6	179.3°	179.9°
C17	C4	C5	H16	0.7°	0.1°
C4	C17	C20	H17	1.3°	0.1°
C4	C17	C18	H21	1.6°	0.3°
C1	C2	O1	H11	119.5°	120.0°
C1	C2	O1	H12	119.5°	120.0°
C1	C2	O1	C3	159.9°	180.0°
C1	C2	H11	H12	121.4°	120.0°
C2	C1	H13	H14	120.0°	119.9°
C2	C1	H13	H15	120.0°	120.0°
C2	C1	H14	H15	120.0°	120.0°
C2	O1	C3	C4	178.5°	180.0°
C2	O1	C3	C9	2.1°	0.0°
O1	C2	H11	H12	121.4°	120.0°
O1	C2	C1	H13	180.0°	59.9°
O1	C2	C1	H14	60.0°	60.0°
O1	C2	C1	H15	60.0°	180.0°
O1	C3	C4	C9	179.5°	179.9°
O1	C3	C4	C5	178.7°	179.4°
O1	C3	C9	C8	179.7°	180.0°
O1	C3	C9	H10	0.3°	0.0°
C3	O1	C2	H11	80.6°	60.0°
C3	O1	C2	H12	40.4°	60.0°
C3	C4	C5	C6	1.8°	0.7°
C4	C3	C9	C8	0.8°	0.1°
C4	C3	C9	H10	179.2°	180.0°
C3	C4	C5	H16	178.2°	179.5°
C5	C4	C3	C9	1.8°	0.6°
C4	C5	C6	H16	180.0°	179.9°
C4	C5	C6	C8	0.9°	0.2°
C4	C5	C6	N1	179.2°	179.2°
C3	C9	C8	H10	180.0°	179.9°
C3	C9	C8	C6	0.1°	0.4°
C3	C9	C8	C7	178.9°	180.0°
C5	C6	C8	C9	0.1°	0.4°
C5	C6	C8	N1	179.9°	179.6°
C5	C6	C8	C7	179.2°	180.0°
C5	C6	N1	N2	179.3°	179.7°
C5	C6	N1	H9	0.7°	0.3°
C9	C8	C6	C7	179.1°	179.7°
C9	C8	C6	N1	179.8°	179.9°
C9	C8	C7	N2	179.6°	180.0°
C9	C8	C7	C10	1.7°	0.3°
C8	C6	N1	N2	0.5°	0.3°
C6	C8	C7	N2	0.7°	0.5°
C6	C8	C7	C10	179.3°	179.9°
C6	C8	C9	H10	179.9°	179.5°
C8	C6	C5	H16	179.1°	180.0°
C8	C6	N1	H9	179.5°	179.8°
N1	C6	C8	C7	0.7°	0.4°
C6	N1	N2	H9	180.0°	180.0°
C6	N1	N2	C7	0.1°	0.0°
N1	C6	C5	H16	0.8°	0.6°
C8	C7	N2	N1	0.4°	0.3°
C8	C7	N2	C10	178.6°	179.7°
C8	C7	C10	C16	31.7°	35.3°
C8	C7	C10	C11	147.7°	144.9°
C7	C8	C9	H10	1.1°	0.0°
N1	N2	C7	C10	179.0°	180.0°
N2	C7	C10	C16	149.9°	145.1°
N2	C7	C10	C11	30.7°	34.7°
C7	N2	N1	H9	179.9°	179.9°
C7	C10	C16	C11	179.4°	179.7°
C7	C10	C16	C15	179.4°	180.0°
C7	C10	C11	C12	179.7°	179.7°
C7	C10	C11	H3	0.3°	0.2°
C7	C10	C16	H8	0.6°	0.3°
C10	C16	C15	H8	180.0°	179.8°
C10	C16	C15	C13	0.1°	0.2°
C16	C10	C11	C12	0.3°	0.0°
C16	C10	C11	H3	179.7°	180.0°
C10	C16	C15	H7	179.9°	179.8°
C15	C16	C10	C11	0.0°	0.2°
C16	C15	C13	H7	180.0°	180.0°
C16	C15	C13	C12	0.1°	0.1°
C16	C15	C13	C14	179.8°	180.0°
C10	C11	C12	H3	180.0°	180.0°
C10	C11	C12	C13	0.4°	0.3°
C10	C11	C12	S	179.6°	180.0°
C11	C10	C16	H8	180.0°	180.0°
C15	C13	C12	C11	0.3°	0.3°
C15	C13	C12	C14	179.7°	180.0°
C15	C13	C12	S	179.4°	179.9°
C15	C13	C14	H4	90.1°	90.0°
C15	C13	C14	H5	149.9°	30.0°
C15	C13	C14	H6	29.9°	150.0°
C13	C15	C16	H8	179.9°	180.0°
C11	C12	C13	S	179.1°	179.8°
C11	C12	C13	C14	180.0°	179.7°
C11	C12	S	O2	3.3°	131.4°
C11	C12	S	N3	121.7°	115.0°
C11	C12	S	O3	118.6°	1.4°
C13	C12	S	O2	177.6°	48.3°
C13	C12	S	N3	59.2°	65.2°
C13	C12	S	O3	60.5°	178.8°
C13	C12	C11	H3	179.5°	179.8°
C12	C13	C14	H4	90.2°	90.0°
C12	C13	C14	H5	29.8°	150.0°
C12	C13	C14	H6	149.8°	30.0°
C12	C13	C15	H7	179.9°	180.0°
C14	C13	C12	S	0.9°	0.0°
C13	C14	H4	H5	120.0°	120.1°
C13	C14	H4	H6	120.0°	120.0°
C13	C14	H5	H6	120.0°	120.0°
C14	C13	C15	H7	0.3°	0.0°
C12	S	O2	N3	121.1°	114.1°
C12	S	O2	O3	118.2°	122.9°
C12	S	N3	O3	115.7°	113.5°
C12	S	N3	H1	180.0°	90.0°
C12	S	N3	H2	60.0°	90.0°
S	C12	C11	H3	0.4°	0.0°
O2	S	N3	O3	120.7°	132.9°
O2	S	N3	H1	56.4°	156.5°
O2	S	N3	H2	63.6°	23.6°
S	N3	H1	H2	120.0°	180.0°
O3	S	N3	H1	64.3°	23.5°
O3	S	N3	H2	175.7°	156.5°
H4	C14	H5	H6	120.0°	119.9°
H7	C15	C16	H8	0.1°	0.0°
H11	C2	C1	H13	60.5°	180.0°
H11	C2	C1	H14	59.5°	60.1°
H11	C2	C1	H15	179.5°	60.0°
H12	C2	C1	H13	60.5°	60.0°
H12	C2	C1	H14	179.6°	179.9°
H12	C2	C1	H15	59.5°	60.1°
H13	C1	H14	H15	120.0°	120.1°
H18	C19	H19	H20	120.0°	120.0°

Release date:	2013-06-26
Definition date:	2012-11-21
Last modified:	2013-06-21
Release status:	REL
Processing site:	PDBJ
Derived from:	3W1F