T1D

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.21Å
C	N	sing	1.34Å	1.34Å
C	C1	sing	1.49Å	1.52Å
N	S	sing	1.67Å	1.60Å
N	H	sing	0.97Å	1.02Å
S	O1	doub	1.42Å	1.56Å
S	O2	doub	1.42Å	1.55Å
S	N1	sing	1.67Å	1.56Å
N1	C1	sing	1.47Å	1.46Å
N1	C2	sing	1.40Å	1.42Å
C1	H1	sing	1.09Å	1.11Å
C1	H11A	sing	1.09Å	1.12Å
C2	C3	doub	1.39Å	1.40Å	Aromatic
C2	C7	sing	1.39Å	1.40Å	Aromatic
C3	C4	sing	1.39Å	1.42Å	Aromatic
C3	H3	sing	1.08Å	1.10Å
C4	C5	doub	1.39Å	1.40Å	Aromatic
C4	C9	sing	1.48Å	1.40Å	Aromatic
C5	C6	sing	1.38Å	1.40Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C7	O3	sing	1.36Å	1.37Å
O3	C8	sing	1.43Å	1.44Å
C8	H8C1	sing	1.09Å	1.11Å
C8	H8C2	sing	1.09Å	1.11Å
C8	H8C3	sing	1.09Å	1.12Å
C9	C10	doub	1.39Å	1.40Å	Aromatic
C9	C14	sing	1.39Å	1.41Å	Aromatic
C10	C11	sing	1.38Å	1.41Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	doub	1.38Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	sing	1.38Å	1.41Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	H14	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	N	125.7°	122.5°
O	C	C1	121.5°	122.5°
N	C	C1	112.9°	115.0°
C	N	S	111.5°	107.2°
C	N	H	124.2°	126.4°
C	C1	N1	103.9°	111.5°
C	C1	H1	114.3°	109.1°
C	C1	H11A	114.4°	109.1°
S	N	H	124.3°	126.4°
N	S	O1	111.7°	106.4°
N	S	O2	113.4°	106.4°
N	S	N1	98.7°	102.5°
O1	S	O2	112.1°	126.4°
O1	S	N1	109.0°	106.0°
O2	S	N1	111.0°	106.8°
S	N1	C1	113.0°	103.9°
S	N1	C2	127.5°	128.0°
C1	N1	C2	119.4°	128.1°
N1	C1	H1	114.3°	109.1°
N1	C1	H11A	114.3°	109.1°
N1	C2	C3	123.4°	120.0°
N1	C2	C7	117.0°	120.1°
H1	C1	H11A	96.1°	108.9°
C3	C2	C7	119.5°	119.9°
C2	C3	C4	120.4°	119.9°
C2	C3	H3	119.8°	120.0°
C2	C7	C6	120.6°	120.1°
C2	C7	O3	118.2°	119.9°
C4	C3	H3	119.8°	120.1°
C3	C4	C5	119.0°	119.9°
C3	C4	C9	123.3°	120.0°
C5	C4	C9	117.7°	120.1°
C4	C5	C6	120.7°	120.1°
C4	C5	H5	119.7°	119.9°
C4	C9	C10	120.2°	120.1°
C4	C9	C14	120.5°	120.2°
C6	C5	H5	119.7°	120.0°
C5	C6	C7	119.8°	120.1°
C5	C6	H6	120.1°	120.0°
C7	C6	H6	120.1°	119.9°
C6	C7	O3	121.1°	120.0°
C7	O3	C8	123.0°	106.8°
O3	C8	H8C1	123.0°	109.5°
O3	C8	H8C2	107.4°	109.5°
O3	C8	H8C3	107.4°	109.5°
H8C1	C8	H8C2	107.4°	109.4°
H8C1	C8	H8C3	107.4°	109.5°
H8C2	C8	H8C3	102.4°	109.4°
C10	C9	C14	119.3°	119.7°
C9	C10	C11	121.0°	119.9°
C9	C10	H10	119.5°	120.0°
C9	C14	C13	119.6°	119.9°
C9	C14	H14	120.2°	120.0°
C11	C10	H10	119.5°	120.1°
C10	C11	C12	119.8°	120.1°
C10	C11	H11	120.1°	120.0°
C12	C11	H11	120.1°	119.9°
C11	C12	C13	119.3°	120.3°
C11	C12	H12	120.4°	119.9°
C13	C12	H12	120.4°	119.8°
C12	C13	C14	121.0°	120.1°
C12	C13	H13	119.5°	120.0°
C14	C13	H13	119.5°	119.9°
C13	C14	H14	120.2°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	N	C1	179.7°	180.0°
O	C	N	S	179.4°	179.7°
O	C	N	H	0.5°	0.0°
O	C	C1	N1	179.1°	180.0°
O	C	C1	H1	55.6°	59.5°
O	C	C1	H11A	53.8°	59.5°
C	N	S	H	180.0°	179.7°
C	N	S	O1	112.8°	111.5°
C	N	S	O2	119.3°	111.5°
C	N	S	N1	1.8°	0.4°
N	C	C1	N1	0.6°	0.0°
N	C	C1	H1	124.6°	120.6°
N	C	C1	H11A	125.9°	120.5°
C1	C	N	S	0.8°	0.3°
C1	C	N	H	179.2°	180.0°
C	C1	N1	S	1.9°	0.3°
C	C1	N1	H1	125.2°	120.6°
C	C1	N1	H11A	125.3°	120.6°
C	C1	N1	C2	178.5°	180.0°
C	C1	H1	H11A	120.2°	119.1°
N	S	O1	O2	128.6°	125.6°
N	S	O1	N1	108.1°	108.7°
N	S	O2	N1	110.1°	108.9°
N	S	N1	C1	2.2°	0.4°
N	S	N1	C2	178.5°	179.9°
H	N	S	O1	67.2°	68.7°
H	N	S	O2	60.7°	68.2°
H	N	S	N1	178.2°	179.9°
O1	S	O2	N1	122.2°	125.4°
O1	S	N1	C1	114.5°	111.8°
O1	S	N1	C2	61.8°	68.5°
O2	S	N1	C1	121.5°	111.2°
O2	S	N1	C2	62.2°	68.5°
S	N1	C1	C2	176.6°	179.7°
S	N1	C1	H1	123.4°	120.3°
S	N1	C1	H11A	127.2°	120.8°
S	N1	C2	C3	88.8°	95.3°
S	N1	C2	C7	92.3°	84.1°
N1	C1	H1	H11A	120.2°	119.0°
C1	N1	C2	C3	95.1°	85.0°
C1	N1	C2	C7	83.7°	95.5°
C2	N1	C1	H1	53.3°	59.4°
C2	N1	C1	H11A	56.2°	59.5°
N1	C2	C3	C7	178.8°	179.5°
N1	C2	C3	C4	179.8°	180.0°
N1	C2	C3	H3	0.1°	0.3°
N1	C2	C7	C6	179.0°	180.0°
N1	C2	C7	O3	0.4°	0.2°
C2	C3	C4	H3	180.0°	179.7°
C2	C3	C4	C5	1.6°	0.3°
C2	C3	C4	C9	179.7°	179.7°
C3	C2	C7	C6	0.1°	0.5°
C3	C2	C7	O3	179.3°	179.7°
C7	C2	C3	C4	1.0°	0.6°
C7	C2	C3	H3	179.0°	179.8°
C2	C7	C6	C5	0.2°	0.2°
C2	C7	C6	O3	179.4°	179.8°
C2	C7	C6	H6	179.8°	179.8°
C2	C7	O3	C8	170.9°	179.7°
C3	C4	C5	C9	178.1°	180.0°
C3	C4	C5	C6	1.4°	0.1°
C3	C4	C5	H5	178.6°	180.0°
C3	C4	C9	C10	26.7°	140.1°
C3	C4	C9	C14	156.2°	39.8°
H3	C3	C4	C5	178.3°	179.9°
H3	C3	C4	C9	0.3°	0.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	0.5°	0.1°
C4	C5	C6	H6	179.5°	179.9°
C5	C4	C9	C10	151.3°	39.9°
C5	C4	C9	C14	25.8°	140.3°
C9	C4	C5	C6	179.5°	179.9°
C9	C4	C5	H5	0.4°	0.0°
C4	C9	C10	C14	177.1°	179.8°
C4	C9	C10	C11	178.6°	180.0°
C4	C9	C10	H10	1.4°	0.1°
C4	C9	C14	C13	177.9°	179.7°
C4	C9	C14	H14	2.1°	0.2°
C5	C6	C7	H6	180.0°	180.0°
C5	C6	C7	O3	179.5°	180.0°
H5	C5	C6	C7	179.4°	180.0°
H5	C5	C6	H6	0.5°	0.0°
C6	C7	O3	C8	8.5°	0.1°
H6	C6	C7	O3	0.5°	0.0°
C7	O3	C8	H8C1	180.0°	60.1°
C7	O3	C8	H8C2	54.7°	180.0°
C7	O3	C8	H8C3	54.8°	60.0°
O3	C8	H8C1	H8C2	125.3°	120.0°
O3	C8	H8C1	H8C3	125.2°	120.1°
O3	C8	H8C2	H8C3	112.9°	120.0°
H8C1	C8	H8C2	H8C3	112.9°	120.0°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	1.5°	0.0°
C9	C10	C11	H11	178.5°	180.0°
C10	C9	C14	C13	0.8°	0.4°
C10	C9	C14	H14	179.2°	180.0°
C14	C9	C10	C11	1.5°	0.2°
C14	C9	C10	H10	178.5°	179.8°
C9	C14	C13	C12	0.1°	0.5°
C9	C14	C13	H14	180.0°	179.6°
C9	C14	C13	H13	179.9°	179.7°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.8°	0.0°
C10	C11	C12	H12	179.1°	180.0°
H10	C10	C11	C12	178.5°	180.0°
H10	C10	C11	H11	1.5°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.2°	0.2°
C11	C12	C13	H13	179.8°	179.9°
H11	C11	C12	C13	179.2°	180.0°
H11	C11	C12	H12	0.8°	0.0°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	H14	179.9°	180.0°
H12	C12	C13	C14	179.8°	179.8°
H12	C12	C13	H13	0.2°	0.0°
H13	C13	C14	H14	0.1°	0.2°

Definition date:	2004-12-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2BGD