HZT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F7	C3	sing	1.35Å	1.34Å
C4	C3	doub	1.39Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C3	C2	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C2	C1	doub	1.38Å	1.38Å	Aromatic
C6	C1	sing	1.38Å	1.38Å	Aromatic
C6	C8	sing	1.51Å	1.51Å
C8	N9	sing	1.47Å	1.48Å
N13	C14	doub	1.31Å	1.30Å	Aromatic
N13	N12	sing	1.40Å	1.27Å	Aromatic
C14	N15	sing	1.33Å	1.35Å	Aromatic
N12	C11	sing	1.35Å	1.30Å	Aromatic
N15	C11	doub	1.31Å	1.35Å	Aromatic
C11	C10	sing	1.51Å	1.50Å
N9	C10	sing	1.46Å	1.46Å
N9	S16	sing	1.66Å	1.67Å
S20	C21	sing	1.76Å	1.76Å	Aromatic
S20	C18	sing	1.76Å	1.74Å	Aromatic
O17	S16	doub	1.42Å	1.42Å
C21	C22	doub	1.33Å	1.33Å	Aromatic
C18	S16	sing	1.76Å	1.75Å
C18	C23	doub	1.33Å	1.33Å	Aromatic
S16	O19	doub	1.42Å	1.42Å
C22	C23	sing	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C8	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C14	H7	sing	1.08Å	1.08Å
C21	H8	sing	1.08Å	1.08Å
C22	H9	sing	1.08Å	1.08Å
C4	H10	sing	1.08Å	1.08Å
C5	H11	sing	1.08Å	1.08Å
N12	H12	sing	0.97Å	1.00Å
C23	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F7	C3	C4	120.0°	120.0°
F7	C3	C2	120.0°	120.0°
C3	C4	C5	120.1°	120.0°
C4	C3	C2	120.1°	120.0°
C3	C4	H10	120.0°	120.0°
C4	C5	C6	120.0°	120.0°
C5	C4	H10	120.0°	120.0°
C4	C5	H11	120.0°	120.0°
C3	C2	C1	119.8°	120.0°
C3	C2	H2	120.1°	120.1°
C5	C6	C1	119.7°	120.0°
C5	C6	C8	120.2°	120.0°
C6	C5	H11	120.0°	120.0°
C2	C1	C6	120.3°	120.1°
C2	C1	H1	119.8°	120.0°
C1	C2	H2	120.1°	120.0°
C1	C6	C8	120.1°	120.0°
C6	C1	H1	119.8°	120.0°
C6	C8	N9	116.7°	109.5°
C6	C8	H3	107.6°	109.5°
C6	C8	H4	107.6°	109.5°
C8	N9	C10	122.1°	120.0°
C8	N9	S16	123.4°	120.0°
N9	C8	H3	107.6°	109.5°
N9	C8	H4	107.6°	109.4°
C14	N13	N12	109.7°	106.8°
N13	C14	N15	107.2°	109.0°
N13	C14	H7	126.4°	125.5°
N13	N12	C11	110.3°	106.3°
N13	N12	H12	124.9°	126.9°
C14	N15	C11	105.9°	109.8°
N15	C14	H7	126.4°	125.5°
N12	C11	N15	106.9°	108.1°
N12	C11	C10	124.8°	126.0°
C11	N12	H12	124.8°	126.8°
N15	C11	C10	128.3°	126.0°
C11	C10	N9	117.3°	109.5°
C11	C10	H5	107.5°	109.5°
C11	C10	H6	107.5°	109.5°
C10	N9	S16	114.2°	120.0°
N9	C10	H5	107.5°	109.5°
N9	C10	H6	107.5°	109.5°
N9	S16	O17	110.5°	106.4°
N9	S16	C18	104.0°	107.3°
N9	S16	O19	107.4°	106.4°
C21	S20	C18	90.6°	91.0°
S20	C21	C22	109.7°	109.6°
S20	C21	H8	125.2°	125.3°
S20	C18	S16	123.7°	125.2°
S20	C18	C23	110.4°	109.6°
O17	S16	C18	105.3°	106.4°
O17	S16	O19	123.7°	123.1°
C21	C22	C23	115.0°	114.9°
C22	C21	H8	125.2°	125.2°
C21	C22	H9	122.5°	122.5°
S16	C18	C23	125.9°	125.2°
C18	S16	O19	104.2°	106.4°
C18	C23	C22	114.4°	114.9°
C18	C23	H13	122.8°	122.5°
C23	C22	H9	122.5°	122.6°
C22	C23	H13	122.8°	122.6°
H3	C8	H4	109.5°	109.5°
H5	C10	H6	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F7	C3	C4	C2	179.6°	180.0°
F7	C3	C4	C5	180.0°	180.0°
F7	C3	C2	C1	179.7°	180.0°
F7	C3	C2	H2	0.3°	0.0°
F7	C3	C4	H10	0.0°	0.0°
C3	C4	C5	H10	180.0°	180.0°
C3	C4	C5	C6	0.5°	0.3°
C4	C3	C2	C1	0.8°	0.0°
C4	C3	C2	H2	179.2°	180.0°
C3	C4	C5	H11	179.5°	179.9°
C5	C4	C3	C2	0.5°	0.0°
C4	C5	C6	H11	180.0°	179.8°
C4	C5	C6	C1	1.1°	0.5°
C4	C5	C6	C8	179.7°	180.0°
C3	C2	C1	H2	180.0°	180.0°
C3	C2	C1	C6	0.1°	0.3°
C3	C2	C1	H1	179.8°	180.0°
C2	C3	C4	H10	179.6°	180.0°
C5	C6	C1	C2	0.8°	0.5°
C5	C6	C1	C8	178.6°	179.5°
C5	C6	C8	N9	97.4°	84.5°
C5	C6	C1	H1	179.2°	179.8°
C5	C6	C8	H3	141.5°	155.5°
C5	C6	C8	H4	23.6°	35.5°
C6	C5	C4	H10	179.5°	179.8°
C2	C1	C6	H1	180.0°	179.7°
C2	C1	C6	C8	179.4°	180.0°
C1	C6	C8	N9	84.0°	96.0°
C6	C1	C2	H2	179.9°	179.7°
C1	C6	C8	H3	37.1°	24.1°
C1	C6	C8	H4	155.0°	144.1°
C1	C6	C5	H11	178.9°	179.7°
C6	C8	N9	H3	121.0°	120.0°
C6	C8	N9	H4	121.1°	120.0°
C6	C8	N9	C10	98.0°	84.3°
C6	C8	N9	S16	88.1°	95.8°
C8	C6	C1	H1	0.6°	0.3°
C6	C8	H3	H4	116.7°	120.0°
C8	C6	C5	H11	0.3°	0.2°
C8	N9	C10	C11	43.1°	84.6°
C8	N9	C10	S16	174.4°	179.9°
C8	N9	S16	O17	22.5°	156.5°
C8	N9	S16	C18	90.0°	90.0°
C8	N9	S16	O19	160.0°	23.6°
N9	C8	H3	H4	116.7°	120.0°
C8	N9	C10	H5	78.0°	155.3°
C8	N9	C10	H6	164.2°	35.4°
N13	C14	N15	H7	180.0°	179.6°
C14	N13	N12	C11	0.4°	0.0°
N13	C14	N15	C11	0.5°	0.4°
C14	N13	N12	H12	179.6°	179.9°
N12	N13	C14	N15	0.1°	0.3°
N13	N12	C11	H12	180.0°	179.9°
N13	N12	C11	N15	0.7°	0.3°
N13	N12	C11	C10	178.9°	180.0°
N12	N13	C14	H7	179.9°	179.8°
C14	N15	C11	N12	0.8°	0.4°
C14	N15	C11	C10	178.9°	179.8°
N12	C11	N15	C10	178.1°	179.7°
N12	C11	C10	N9	129.4°	95.5°
N12	C11	C10	H5	8.3°	144.5°
N12	C11	C10	H6	109.4°	24.5°
N15	C11	C10	N9	52.8°	84.8°
N15	C11	C10	H5	173.9°	35.2°
N15	C11	C10	H6	68.4°	155.1°
C11	N15	C14	H7	179.5°	180.0°
N15	C11	N12	H12	179.2°	179.8°
C11	C10	N9	H5	121.1°	120.0°
C11	C10	N9	H6	121.1°	120.0°
C11	C10	N9	S16	142.5°	95.3°
C11	C10	H5	H6	116.5°	120.0°
C10	C11	N12	H12	1.1°	0.1°
C10	N9	S16	O17	163.1°	23.6°
C10	N9	S16	C18	84.4°	90.0°
C10	N9	S16	O19	25.6°	156.5°
C10	N9	C8	H3	140.9°	155.7°
C10	N9	C8	H4	23.0°	35.7°
N9	C10	H5	H6	116.5°	120.0°
N9	S16	C18	S20	106.1°	90.5°
N9	S16	O17	C18	111.7°	114.1°
N9	S16	O17	O19	129.2°	122.9°
N9	S16	C18	O19	112.3°	113.6°
N9	S16	C18	C23	73.5°	90.0°
S16	N9	C8	H3	32.9°	24.3°
S16	N9	C8	H4	150.8°	144.3°
S16	N9	C10	H5	96.4°	24.7°
S16	N9	C10	H6	21.4°	144.7°
S20	C21	C22	H8	180.0°	179.8°
C21	S20	C18	S16	179.8°	179.8°
C21	S20	C18	C23	0.2°	0.3°
S20	C21	C22	C23	0.1°	0.2°
S20	C21	C22	H9	179.9°	179.8°
S20	C18	S16	O17	10.2°	156.0°
C18	S20	C21	C22	0.1°	0.1°
S20	C18	S16	C23	179.6°	179.5°
S20	C18	S16	O19	141.6°	23.1°
S20	C18	C23	C22	0.2°	0.5°
C18	S20	C21	H8	179.9°	179.8°
S20	C18	C23	H13	179.8°	179.9°
O17	S16	C18	O19	131.4°	132.9°
O17	S16	C18	C23	170.2°	23.5°
C21	C22	C23	C18	0.2°	0.5°
C21	C22	C23	H9	180.0°	180.0°
C21	C22	C23	H13	179.8°	179.9°
S16	C18	C23	C22	179.9°	180.0°
S16	C18	C23	H13	0.1°	0.5°
C23	C18	S16	O19	38.8°	156.4°
C18	C23	C22	H13	180.0°	179.5°
C18	C23	C22	H9	179.8°	179.5°
C23	C22	C21	H8	180.0°	180.0°
H1	C1	C2	H2	0.2°	0.0°
H8	C21	C22	H9	0.0°	0.0°
H9	C22	C23	H13	0.2°	0.1°
H10	C4	C5	H11	0.5°	0.0°

Release date:	2019-05-01
Definition date:	2019-01-08
Last modified:	2019-04-26
Release status:	REL
Processing site:	EBI
Derived from:	6QEJ