TI6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C3	sing	1.43Å	1.42Å
C	C1	sing	1.53Å	1.52Å
C3	C2	sing	1.53Å	1.52Å
C2	C1	sing	1.53Å	1.52Å
C2	N	sing	1.47Å	1.49Å
C1	C7	sing	1.53Å	1.52Å
O1	S	doub	1.42Å	1.43Å
C7	C6	sing	1.53Å	1.52Å
N	S	sing	1.66Å	1.63Å
N	C5	sing	1.47Å	1.50Å
C4	S	sing	1.81Å	1.75Å
S	O2	doub	1.42Å	1.43Å
C5	C6	sing	1.53Å	1.52Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
O	H13	sing	0.97Å	0.95Å
C1	H14	sing	1.09Å	1.10Å
C2	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
C3	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C3	C2	111.5°	109.5°
C3	O	H13	109.5°	114.0°
O	C3	H16	109.0°	109.4°
O	C3	H17	109.0°	109.4°
C	C1	C2	113.2°	109.5°
C	C1	C7	111.5°	109.5°
C1	C	H10	109.5°	109.4°
C1	C	H11	109.4°	109.5°
C1	C	H12	109.5°	109.5°
C	C1	H14	107.5°	109.5°
C3	C2	C1	108.0°	109.6°
C3	C2	N	113.9°	109.6°
C3	C2	H15	108.4°	109.7°
C2	C3	H16	108.9°	109.5°
C2	C3	H17	108.9°	109.5°
C1	C2	N	109.1°	108.8°
C2	C1	C7	109.6°	109.3°
C2	C1	H14	107.4°	109.5°
C1	C2	H15	108.4°	109.6°
C2	N	S	119.7°	120.7°
C2	N	C5	115.8°	118.7°
N	C2	H15	108.9°	109.6°
C1	C7	C6	112.3°	109.6°
C1	C7	H8	108.7°	109.5°
C1	C7	H9	108.7°	109.4°
C7	C1	H14	107.4°	109.5°
O1	S	N	106.5°	104.3°
O1	S	C4	108.6°	110.6°
O1	S	O2	118.8°	121.1°
C7	C6	C5	111.1°	109.3°
C7	C6	H6	109.1°	109.5°
C7	C6	H7	109.1°	109.5°
C6	C7	H8	108.7°	109.5°
C6	C7	H9	108.8°	109.4°
S	N	C5	113.8°	120.7°
N	S	C4	107.9°	104.4°
N	S	O2	106.8°	104.3°
N	C5	C6	111.7°	108.8°
N	C5	H4	108.9°	109.5°
N	C5	H5	108.9°	109.7°
C4	S	O2	107.8°	110.5°
S	C4	H1	109.5°	109.5°
S	C4	H2	109.5°	109.5°
S	C4	H3	109.5°	109.5°
C6	C5	H4	108.9°	109.6°
C6	C5	H5	108.9°	109.6°
C5	C6	H6	109.1°	109.5°
C5	C6	H7	109.1°	109.5°
H1	C4	H2	109.4°	109.5°
H1	C4	H3	109.4°	109.5°
H2	C4	H3	109.5°	109.4°
H4	C5	H5	109.5°	109.6°
H6	C6	H7	109.5°	109.5°
H8	C7	H9	109.5°	109.5°
H10	C	H11	109.5°	109.5°
H10	C	H12	109.5°	109.5°
H11	C	H12	109.5°	109.5°
H16	C3	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C3	C2	H16	120.3°	120.0°
O	C3	C2	H17	120.3°	120.0°
O	C3	C2	C1	100.9°	179.9°
O	C3	C2	N	137.8°	60.7°
O	C3	C2	H15	16.4°	59.6°
O	C3	H16	H17	119.1°	120.0°
C	C1	C2	C3	53.5°	65.6°
C	C1	C2	C7	125.1°	120.0°
C	C1	C2	H14	118.5°	120.1°
C	C1	C2	N	177.7°	174.6°
C	C1	C7	H14	117.5°	120.1°
C	C1	C7	C6	175.3°	178.7°
C	C1	C7	H8	54.9°	61.3°
C	C1	C7	H9	64.3°	58.7°
C1	C	H10	H11	120.0°	120.0°
C1	C	H10	H12	120.0°	120.0°
C1	C	H11	H12	120.0°	120.0°
C	C1	C2	H15	63.8°	54.8°
C3	C2	C1	N	124.2°	119.8°
C3	C2	C1	H15	117.3°	120.4°
C3	C2	N	H15	121.1°	120.4°
C3	C2	C1	C7	178.6°	174.4°
C3	C2	N	S	41.4°	6.5°
C3	C2	N	C5	176.2°	173.4°
C2	C3	O	H13	180.0°	180.0°
C3	C2	C1	H14	65.0°	54.5°
C2	C3	H16	H17	119.0°	120.0°
C1	C2	N	H15	118.2°	119.8°
C2	C1	C7	H14	116.4°	120.0°
C2	C1	C7	C6	58.6°	61.4°
C1	C2	N	S	162.0°	126.4°
C1	C2	N	C5	55.5°	53.6°
C2	C1	C7	H8	179.0°	58.7°
C2	C1	C7	H9	61.9°	178.7°
C2	C1	C	H10	180.0°	179.9°
C2	C1	C	H11	60.0°	60.2°
C2	C1	C	H12	60.0°	59.8°
C1	C2	C3	H16	138.8°	60.1°
C1	C2	C3	H17	19.4°	60.0°
N	C2	C1	C7	57.2°	54.6°
C2	N	S	O1	37.7°	160.9°
C2	N	S	C5	143.1°	179.9°
C2	N	S	C4	78.7°	83.0°
C2	N	S	O2	165.6°	33.0°
C2	N	C5	C6	51.5°	53.6°
C2	N	C5	H4	68.9°	173.4°
C2	N	C5	H5	171.8°	66.3°
N	C2	C1	H14	59.2°	65.3°
N	C2	C3	H16	17.5°	59.3°
N	C2	C3	H17	101.8°	179.3°
C1	C7	C6	H8	120.4°	120.1°
C1	C7	C6	H9	120.4°	120.0°
C1	C7	C6	C5	53.9°	61.4°
C1	C7	C6	H6	66.3°	178.7°
C1	C7	C6	H7	174.2°	58.6°
C1	C7	H8	H9	118.7°	120.0°
C7	C1	C	H10	55.8°	60.0°
C7	C1	C	H11	175.8°	180.0°
C7	C1	C	H12	64.2°	60.0°
C7	C1	C2	H15	61.3°	65.2°
O1	S	N	C4	116.4°	116.1°
O1	S	N	O2	127.9°	127.9°
O1	S	N	C5	105.4°	19.0°
O1	S	C4	O2	130.0°	136.8°
O1	S	C4	H1	180.0°	163.2°
O1	S	C4	H2	60.0°	76.8°
O1	S	C4	H3	60.0°	43.2°
C7	C6	C5	N	48.5°	54.7°
C7	C6	C5	H6	120.2°	120.0°
C7	C6	C5	H7	120.2°	120.0°
C7	C6	C5	H4	71.8°	174.4°
C7	C6	C5	H5	168.8°	65.3°
C7	C6	H6	H7	119.3°	120.1°
C6	C7	H8	H9	118.7°	119.9°
C6	C7	C1	H14	57.8°	58.6°
N	S	C4	O2	115.0°	111.6°
S	N	C5	C6	163.9°	126.3°
N	S	C4	H1	65.0°	51.6°
N	S	C4	H2	175.1°	171.6°
N	S	C4	H3	55.0°	68.4°
S	N	C5	H4	75.8°	6.6°
S	N	C5	H5	43.6°	113.7°
S	N	C2	H15	79.8°	113.8°
C5	N	S	C4	138.1°	97.1°
C5	N	S	O2	22.5°	146.9°
N	C5	C6	H4	120.3°	119.7°
N	C5	C6	H5	120.3°	120.0°
N	C5	H4	H5	119.0°	120.4°
N	C5	C6	H6	71.7°	174.6°
N	C5	C6	H7	168.7°	65.3°
C5	N	C2	H15	62.7°	66.2°
S	C4	H1	H2	120.0°	120.0°
S	C4	H1	H3	120.0°	120.0°
S	C4	H2	H3	120.0°	120.0°
O2	S	C4	H1	50.0°	60.0°
O2	S	C4	H2	70.0°	60.0°
O2	S	C4	H3	170.0°	180.0°
C6	C5	H4	H5	119.0°	120.3°
C5	C6	H6	H7	119.3°	120.1°
C5	C6	C7	H8	174.3°	58.7°
C5	C6	C7	H9	66.5°	178.7°
H1	C4	H2	H3	119.9°	120.0°
H4	C5	C6	H6	167.9°	65.7°
H4	C5	C6	H7	48.4°	54.4°
H5	C5	C6	H6	48.6°	54.6°
H5	C5	C6	H7	70.9°	174.7°
H6	C6	C7	H8	54.1°	61.3°
H6	C6	C7	H9	173.2°	58.7°
H7	C6	C7	H8	65.4°	178.6°
H7	C6	C7	H9	53.7°	61.4°
H8	C7	C1	H14	62.6°	178.6°
H9	C7	C1	H14	178.3°	61.4°
H10	C	H11	H12	120.0°	120.0°
H10	C	C1	H14	61.6°	60.0°
H11	C	C1	H14	58.4°	59.9°
H12	C	C1	H14	178.4°	180.0°
H13	O	C3	H16	59.7°	60.0°
H13	O	C3	H17	59.7°	60.0°
H14	C1	C2	H15	177.7°	174.9°
H15	C2	C3	H16	103.9°	179.6°
H15	C2	C3	H17	136.7°	60.4°

Release date:	2023-11-29
Definition date:	2023-08-28
Last modified:	2023-11-24
Release status:	REL
Processing site:	RCSB
Derived from:	7GPT