15Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C2	sing	1.53Å	1.53Å
C2	C3	sing	1.53Å	1.53Å
C2	C1	sing	1.53Å	1.53Å
C3	C4	sing	1.51Å	1.52Å
C1	N	sing	1.46Å	1.46Å
C4	C5	doub	1.39Å	1.39Å	Aromatic
C4	C9	sing	1.38Å	1.49Å	Aromatic
C5	C6	sing	1.38Å	1.40Å	Aromatic
N	C9	sing	1.39Å	1.36Å
C9	C8	doub	1.40Å	1.49Å	Aromatic
C6	C7	doub	1.38Å	1.40Å	Aromatic
C8	C7	sing	1.38Å	1.39Å	Aromatic
C8	S	sing	1.76Å	1.61Å
S	O1	doub	1.42Å	1.44Å
S	O2	doub	1.42Å	1.44Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
N	H12	sing	1.01Å	1.00Å
S	O3	sing	1.52Å	14.00Å
O3	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C2	C3	111.6°	109.8°
C10	C2	C1	111.2°	109.8°
C10	C2	H3	108.0°	109.8°
C2	C10	H9	109.5°	109.5°
C2	C10	H10	109.5°	109.5°
C2	C10	H11	109.5°	109.5°
C3	C2	C1	109.8°	107.9°
C2	C3	C4	109.9°	109.7°
C3	C2	H3	108.0°	109.7°
C2	C3	H4	109.4°	109.4°
C2	C3	H5	109.3°	109.4°
C2	C1	N	110.4°	108.7°
C2	C1	H1	109.2°	109.6°
C2	C1	H2	109.2°	109.8°
C1	C2	H3	108.0°	109.8°
C3	C4	C5	120.4°	118.1°
C3	C4	C9	120.4°	122.0°
C4	C3	H4	109.4°	109.5°
C4	C3	H5	109.4°	109.5°
C1	N	C9	120.4°	113.1°
N	C1	H1	109.2°	109.6°
N	C1	H2	109.2°	109.6°
C1	N	H12	106.7°	111.0°
C5	C4	C9	119.1°	119.9°
C4	C5	C6	120.6°	120.5°
C4	C5	H6	119.7°	119.8°
C4	C9	N	119.6°	123.0°
C4	C9	C8	118.2°	119.4°
C5	C6	C7	122.3°	119.9°
C6	C5	H6	119.7°	119.7°
C5	C6	H7	118.8°	120.0°
N	C9	C8	122.2°	117.6°
C9	N	H12	106.7°	111.1°
C9	C8	C7	118.1°	120.4°
C9	C8	S	121.9°	119.8°
C6	C7	C8	121.7°	120.0°
C7	C6	H7	118.9°	120.1°
C6	C7	H8	119.1°	120.0°
C7	C8	S	120.0°	119.8°
C8	C7	H8	119.1°	120.0°
C8	S	O1	111.9°	106.4°
C8	S	O2	110.0°	106.4°
C8	S	O3	121.3°	107.2°
O1	S	O2	109.1°	123.2°
O1	S	O3	24.9°	106.4°
O2	S	O3	119.9°	106.4°
H1	C1	H2	109.5°	109.6°
H4	C3	H5	109.5°	109.4°
H9	C10	H10	109.5°	109.5°
H9	C10	H11	109.5°	109.4°
H10	C10	H11	109.5°	109.5°
S	O3	HXT	90.0°	114.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C2	C3	C1	123.8°	119.6°
C10	C2	C3	H3	118.7°	120.8°
C10	C2	C1	H3	118.4°	120.8°
C10	C2	C3	C4	174.6°	166.9°
C10	C2	C1	N	173.9°	172.2°
C10	C2	C1	H1	65.9°	68.1°
C10	C2	C1	H2	53.8°	52.3°
C10	C2	C3	H4	65.3°	73.0°
C10	C2	C3	H5	54.6°	46.8°
C2	C10	H9	H10	120.0°	120.0°
C2	C10	H9	H11	120.0°	120.0°
C2	C10	H10	H11	120.0°	120.0°
C3	C2	C1	H3	117.6°	119.6°
C2	C3	C4	H4	120.0°	120.1°
C2	C3	C4	H5	120.0°	120.0°
C3	C2	C1	N	62.1°	68.2°
C2	C3	C4	C5	158.6°	164.3°
C2	C3	C4	C9	21.2°	15.7°
C3	C2	C1	H1	58.1°	51.6°
C3	C2	C1	H2	177.8°	172.0°
C2	C3	H4	H5	119.8°	119.8°
C3	C2	C10	H9	180.0°	60.0°
C3	C2	C10	H10	60.0°	180.0°
C3	C2	C10	H11	60.0°	60.0°
C1	C2	C3	C4	50.9°	47.3°
C2	C1	N	H1	120.1°	119.8°
C2	C1	N	H2	120.1°	119.9°
C2	C1	N	C9	41.5°	53.4°
C2	C1	H1	H2	119.6°	120.5°
C1	C2	C3	H4	170.9°	167.4°
C1	C2	C3	H5	69.2°	72.8°
C1	C2	C10	H9	57.0°	178.5°
C1	C2	C10	H10	63.0°	61.5°
C1	C2	C10	H11	177.0°	58.5°
C2	C1	N	H12	163.0°	179.0°
C3	C4	C5	C9	179.8°	180.0°
C3	C4	C5	C6	179.8°	179.7°
C3	C4	C9	N	0.2°	0.9°
C3	C4	C9	C8	179.9°	179.5°
C4	C3	C2	H3	66.7°	72.3°
C4	C3	H4	H5	119.8°	120.0°
C3	C4	C5	H6	0.2°	0.3°
C1	N	C9	C4	10.4°	20.3°
C1	N	C9	H12	121.5°	125.6°
C1	N	C9	C8	169.3°	160.2°
N	C1	H1	H2	119.6°	120.3°
N	C1	C2	H3	55.5°	51.4°
C4	C5	C6	H6	180.0°	180.0°
C5	C4	C9	N	180.0°	179.1°
C5	C4	C9	C8	0.3°	0.4°
C4	C5	C6	C7	0.1°	0.1°
C5	C4	C3	H4	38.6°	44.2°
C5	C4	C3	H5	81.3°	75.7°
C4	C5	C6	H7	179.9°	179.9°
C9	C4	C5	C6	0.0°	0.2°
C4	C9	N	C8	179.7°	179.6°
C4	C9	C8	C7	0.5°	0.3°
C4	C9	C8	S	179.6°	179.7°
C9	C4	C3	H4	141.2°	135.8°
C9	C4	C3	H5	98.8°	104.3°
C9	C4	C5	H6	180.0°	179.7°
C4	C9	N	H12	131.9°	145.9°
C5	C6	C7	H7	180.0°	180.0°
C5	C6	C7	C8	0.1°	0.2°
C5	C6	C7	H8	179.9°	179.9°
N	C9	C8	C7	179.8°	179.3°
N	C9	C8	S	0.7°	0.7°
C9	N	C1	H1	78.7°	66.4°
C9	N	C1	H2	161.6°	173.3°
C9	C8	C7	C6	0.4°	0.1°
C9	C8	C7	S	179.2°	180.0°
C9	C8	S	O1	66.4°	96.4°
C9	C8	S	O2	172.1°	36.5°
C9	C8	C7	H8	179.6°	179.9°
C8	C9	N	H12	47.8°	34.6°
C9	C8	S	O3	40.5°	150.0°
C6	C7	C8	H8	180.0°	179.8°
C6	C7	C8	S	179.6°	180.0°
C7	C6	C5	H6	179.9°	179.9°
C7	C8	S	O1	114.5°	83.6°
C7	C8	S	O2	7.0°	143.5°
C8	C7	C6	H7	179.9°	179.8°
C7	C8	S	O3	140.4°	30.0°
C8	S	O1	O2	122.0°	122.9°
C8	S	O1	O3	117.5°	114.1°
C8	S	O2	O3	147.9°	114.1°
S	C8	C7	H8	0.4°	0.1°
C8	S	O3	HXT	90.0°	180.0°
O1	S	O2	O3	24.7°	123.0°
O1	S	O3	HXT	90.0°	66.4°
O2	S	O3	HXT	90.0°	66.5°
H1	C1	C2	H3	175.7°	171.1°
H1	C1	N	H12	42.9°	59.2°
H2	C1	C2	H3	64.6°	68.5°
H2	C1	N	H12	76.8°	61.1°
H3	C2	C3	H4	53.3°	47.8°
H3	C2	C3	H5	173.2°	167.6°
H3	C2	C10	H9	61.4°	60.8°
H3	C2	C10	H10	178.6°	59.3°
H3	C2	C10	H11	58.7°	179.3°
H6	C5	C6	H7	0.1°	0.0°
H7	C6	C7	H8	0.1°	0.1°
H9	C10	H10	H11	120.0°	120.0°

Release date:	2013-03-13
Definition date:	2012-10-16
Last modified:	2013-03-08
Release status:	REL
Processing site:	null
Derived from:	4HFP