DF5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C16	O3	sing	1.43Å	1.45Å
O3	C13	sing	1.36Å	1.38Å
C14	C13	doub	1.40Å	1.40Å	Aromatic
C14	C15	sing	1.36Å	1.40Å	Aromatic
C13	C12	sing	1.38Å	1.41Å	Aromatic
C15	C10	doub	1.40Å	1.42Å	Aromatic
C12	C11	doub	1.40Å	1.40Å	Aromatic
C10	C11	sing	1.42Å	1.43Å	Aromatic
C10	N	sing	1.35Å	1.43Å	Aromatic
C11	C9	sing	1.41Å	1.49Å	Aromatic
O	C6	doub	1.22Å	1.26Å
N	C6	sing	1.36Å	1.44Å
N	C7	doub	1.32Å	1.45Å	Aromatic
C6	C5	sing	1.48Å	1.51Å
C9	C8	doub	1.37Å	1.50Å	Aromatic
C5	C	doub	1.40Å	1.41Å	Aromatic
C5	C4	sing	1.40Å	1.39Å	Aromatic
C7	C8	sing	1.39Å	1.52Å	Aromatic
C	C1	sing	1.38Å	1.41Å	Aromatic
C4	C3	doub	1.38Å	1.39Å	Aromatic
C1	C2	doub	1.38Å	1.41Å	Aromatic
C3	C2	sing	1.38Å	1.41Å	Aromatic
C2	S	sing	1.76Å	1.70Å
N1	S	sing	1.66Å	1.59Å
O2	S	doub	1.42Å	1.40Å
S	O1	doub	1.42Å	1.43Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C1	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C4	H5	sing	1.08Å	1.08Å
C	H6	sing	1.08Å	1.08Å
C15	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
C8	H14	sing	1.08Å	1.08Å
C7	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	O3	C13	116.4°	117.0°
O3	C16	H9	109.5°	109.4°
O3	C16	H10	109.4°	109.5°
O3	C16	H11	109.5°	109.5°
O3	C13	C14	124.3°	119.7°
O3	C13	C12	115.4°	119.8°
C13	C14	C15	119.2°	121.0°
C14	C13	C12	120.3°	120.5°
C13	C14	H8	120.4°	119.5°
C14	C15	C10	122.2°	120.0°
C14	C15	H7	118.9°	120.0°
C15	C14	H8	120.4°	119.5°
C13	C12	C11	120.6°	119.5°
C13	C12	H12	119.7°	120.2°
C15	C10	C11	117.4°	119.3°
C15	C10	N	121.9°	120.9°
C10	C15	H7	119.0°	120.0°
C12	C11	C10	120.3°	119.7°
C12	C11	C9	117.4°	121.2°
C11	C12	H12	119.7°	120.3°
C11	C10	N	120.6°	119.7°
C10	C11	C9	122.3°	119.1°
C10	N	C6	118.5°	119.4°
C10	N	C7	118.7°	121.1°
C11	C9	C8	116.4°	118.4°
C11	C9	H13	121.8°	120.9°
O	C6	N	115.2°	120.0°
O	C6	C5	120.5°	120.0°
C6	N	C7	112.1°	119.5°
N	C6	C5	124.3°	120.0°
N	C7	C8	119.0°	121.7°
N	C7	H15	120.5°	119.1°
C6	C5	C	125.2°	120.2°
C6	C5	C4	115.9°	120.2°
C9	C8	C7	118.4°	120.1°
C8	C9	H13	121.8°	120.8°
C9	C8	H14	120.8°	120.0°
C	C5	C4	118.9°	119.7°
C5	C	C1	120.3°	119.9°
C5	C	H6	119.8°	120.1°
C5	C4	C3	120.5°	119.9°
C5	C4	H5	119.7°	120.1°
C7	C8	H14	120.8°	119.9°
C8	C7	H15	120.5°	119.2°
C	C1	C2	120.9°	120.2°
C	C1	H3	119.5°	119.9°
C1	C	H6	119.8°	120.1°
C4	C3	C2	121.9°	120.2°
C4	C3	H4	119.0°	119.9°
C3	C4	H5	119.8°	120.1°
C1	C2	C3	117.4°	120.3°
C1	C2	S	123.7°	119.9°
C2	C1	H3	119.5°	119.9°
C3	C2	S	118.9°	119.9°
C2	C3	H4	119.0°	119.9°
C2	S	N1	106.1°	107.2°
C2	S	O2	104.8°	106.4°
C2	S	O1	108.9°	106.4°
N1	S	O2	106.0°	106.4°
N1	S	O1	115.5°	106.4°
S	N1	H1	109.5°	120.0°
S	N1	H2	109.5°	119.9°
O2	S	O1	114.7°	123.2°
H1	N1	H2	109.5°	120.0°
H9	C16	H10	109.5°	109.4°
H9	C16	H11	109.4°	109.5°
H10	C16	H11	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	O3	C13	C14	95.6°	0.1°
C16	O3	C13	C12	84.8°	180.0°
O3	C16	H9	H10	120.0°	119.9°
O3	C16	H9	H11	120.0°	120.0°
O3	C16	H10	H11	120.0°	120.1°
O3	C13	C14	C12	179.6°	180.0°
O3	C13	C14	C15	180.0°	180.0°
O3	C13	C12	C11	179.5°	179.9°
O3	C13	C14	H8	0.0°	0.1°
C13	O3	C16	H9	180.0°	60.0°
C13	O3	C16	H10	60.0°	59.9°
C13	O3	C16	H11	60.0°	180.0°
O3	C13	C12	H12	0.5°	0.0°
C13	C14	C15	H8	180.0°	180.0°
C13	C14	C15	C10	0.5°	0.0°
C14	C13	C12	C11	0.1°	0.1°
C13	C14	C15	H7	179.5°	180.0°
C14	C13	C12	H12	179.9°	180.0°
C15	C14	C13	C12	0.4°	0.0°
C14	C15	C10	H7	180.0°	180.0°
C14	C15	C10	C11	0.0°	0.0°
C14	C15	C10	N	179.6°	180.0°
C13	C12	C11	H12	180.0°	179.9°
C13	C12	C11	C10	0.6°	0.1°
C13	C12	C11	C9	178.8°	180.0°
C12	C13	C14	H8	179.6°	180.0°
C15	C10	C11	C12	0.6°	0.1°
C15	C10	C11	N	179.6°	179.9°
C15	C10	C11	C9	178.7°	180.0°
C15	C10	N	C6	58.0°	0.1°
C15	C10	N	C7	160.1°	179.8°
C10	C15	C14	H8	179.5°	180.0°
C12	C11	C10	C9	178.2°	179.9°
C12	C11	C10	N	179.1°	180.0°
C12	C11	C9	C8	166.6°	180.0°
C12	C11	C9	H13	13.4°	0.1°
C11	C10	N	C6	122.4°	180.0°
C11	C10	N	C7	19.5°	0.3°
C10	C11	C9	C8	11.6°	0.1°
C11	C10	C15	H7	180.0°	180.0°
C10	C11	C12	H12	179.4°	180.0°
C10	C11	C9	H13	168.4°	180.0°
N	C10	C11	C9	0.9°	0.0°
C10	N	C6	O	16.5°	103.7°
C10	N	C6	C7	144.2°	179.7°
C10	N	C6	C5	162.9°	76.3°
C10	N	C7	C8	24.7°	0.5°
N	C10	C15	H7	0.4°	0.1°
C10	N	C7	H15	155.3°	179.6°
C11	C9	C8	H13	180.0°	179.9°
C11	C9	C8	C7	5.8°	0.3°
C9	C11	C12	H12	1.2°	0.1°
C11	C9	C8	H14	174.2°	180.0°
O	C6	N	C5	179.4°	180.0°
O	C6	N	C7	127.7°	76.0°
O	C6	C5	C	154.5°	5.5°
O	C6	C5	C4	26.0°	174.2°
N	C6	C5	C	24.9°	174.5°
N	C6	C5	C4	154.7°	5.8°
C6	N	C7	C8	119.5°	179.8°
C6	N	C7	H15	60.6°	0.0°
C7	N	C6	C5	52.9°	104.0°
N	C7	C8	C9	11.8°	0.5°
N	C7	C8	H15	180.0°	179.8°
N	C7	C8	H14	168.2°	179.7°
C6	C5	C	C4	179.5°	179.7°
C6	C5	C	C1	178.8°	180.0°
C6	C5	C4	C3	179.3°	180.0°
C6	C5	C4	H5	0.7°	0.0°
C6	C5	C	H6	1.3°	0.2°
C9	C8	C7	H14	180.0°	179.7°
C9	C8	C7	H15	168.2°	179.6°
C5	C	C1	H6	180.0°	179.8°
C	C5	C4	C3	0.3°	0.2°
C5	C	C1	C2	1.7°	0.0°
C5	C	C1	H3	178.3°	180.0°
C	C5	C4	H5	179.7°	179.8°
C4	C5	C	C1	0.7°	0.2°
C5	C4	C3	H5	180.0°	180.0°
C5	C4	C3	C2	0.8°	0.0°
C5	C4	C3	H4	179.2°	180.0°
C4	C5	C	H6	179.2°	180.0°
C7	C8	C9	H13	174.2°	179.8°
C	C1	C2	H3	180.0°	180.0°
C	C1	C2	C3	2.2°	0.3°
C	C1	C2	S	178.5°	180.0°
C4	C3	C2	C1	1.7°	0.3°
C4	C3	C2	H4	180.0°	180.0°
C4	C3	C2	S	178.9°	180.0°
C1	C2	C3	S	179.4°	179.7°
C1	C2	S	N1	51.6°	90.0°
C1	C2	S	O2	163.5°	23.5°
C1	C2	S	O1	73.3°	156.5°
C1	C2	C3	H4	178.3°	179.8°
C2	C1	C	H6	178.2°	179.8°
C3	C2	S	N1	129.1°	90.3°
C3	C2	S	O2	17.2°	156.2°
C3	C2	S	O1	106.1°	23.2°
C3	C2	C1	H3	177.8°	179.7°
C2	C3	C4	H5	179.2°	180.0°
C2	S	N1	O2	111.0°	113.5°
C2	S	N1	O1	120.7°	113.5°
C2	S	O2	O1	119.4°	122.9°
C2	S	N1	H1	180.0°	0.0°
C2	S	N1	H2	60.0°	180.0°
S	C2	C1	H3	1.5°	0.0°
S	C2	C3	H4	1.1°	0.1°
N1	S	O2	O1	128.7°	123.0°
S	N1	H1	H2	120.0°	179.9°
O2	S	N1	H1	68.9°	113.5°
O2	S	N1	H2	51.1°	66.4°
O1	S	N1	H1	59.3°	113.5°
O1	S	N1	H2	179.3°	66.5°
H3	C1	C	H6	1.8°	0.2°
H4	C3	C4	H5	0.8°	0.0°
H7	C15	C14	H8	0.5°	0.0°
H9	C16	H10	H11	120.0°	120.0°
H13	C9	C8	H14	5.8°	0.1°
H14	C8	C7	H15	11.8°	0.1°

Release date:	2015-08-26
Definition date:	2015-03-27
Last modified:	2015-08-21
Release status:	REL
Processing site:	EBI
Derived from:	4Z1E