TXI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C6	sing	1.47Å	1.47Å
N1	C8	sing	1.35Å	1.34Å
N1	H1	sing	0.97Å	1.00Å
O1	C3	doub	1.21Å	1.34Å
C1	C3	sing	1.51Å	1.52Å
C1	CL1	sing	1.80Å	1.77Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
O2	C8	doub	1.21Å	1.22Å
C2	C9	sing	1.53Å	1.53Å
C2	H4	sing	1.09Å	1.10Å
C2	H5	sing	1.09Å	1.10Å
C2	H6	sing	1.09Å	1.10Å
C3	C4	sing	1.51Å	1.53Å
O3	C7	sing	1.43Å	1.46Å
O3	H7	sing	0.97Å	0.95Å
C4	C6	sing	1.53Å	1.51Å
C4	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
O4	C10	sing	1.43Å	1.43Å
O4	H10	sing	0.97Å	0.95Å
C5	C9	sing	1.53Å	1.51Å
C5	H11	sing	1.09Å	1.10Å
C5	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.09Å	1.10Å
C6	H15	sing	1.09Å	1.10Å
C7	C8	sing	1.51Å	1.53Å
C7	C9	sing	1.53Å	1.54Å
C7	H16	sing	1.09Å	1.10Å
C9	C10	sing	1.53Å	1.53Å
C10	H17	sing	1.09Å	1.10Å
C10	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	N1	C8	126.4°	120.0°
C6	N1	H1	116.8°	120.0°
N1	C6	C4	106.5°	109.5°
N1	C6	H14	110.5°	109.5°
N1	C6	H15	110.5°	109.4°
C8	N1	H1	116.8°	120.0°
N1	C8	O2	121.1°	120.0°
N1	C8	C7	119.1°	120.0°
O1	C3	C1	119.2°	120.0°
O1	C3	C4	124.1°	120.0°
C3	C1	CL1	101.2°	109.5°
C3	C1	H2	112.4°	109.5°
C3	C1	H3	112.3°	109.5°
C1	C3	C4	116.7°	120.0°
CL1	C1	H2	112.4°	109.5°
CL1	C1	H3	112.4°	109.5°
H2	C1	H3	106.4°	109.5°
O2	C8	C7	119.8°	120.0°
C9	C2	H4	109.5°	109.5°
C9	C2	H5	109.5°	109.5°
C9	C2	H6	109.5°	109.4°
C2	C9	C5	107.1°	109.5°
C2	C9	C7	108.5°	109.5°
C2	C9	C10	111.9°	109.4°
H4	C2	H5	109.4°	109.5°
H4	C2	H6	109.4°	109.5°
H5	C2	H6	109.5°	109.5°
C3	C4	C6	105.9°	109.5°
C3	C4	H8	110.7°	109.5°
C3	C4	H9	110.7°	109.4°
C7	O3	H7	109.5°	114.0°
O3	C7	C8	109.9°	109.5°
O3	C7	C9	111.9°	109.5°
O3	C7	H16	108.3°	109.5°
C6	C4	H8	110.7°	109.5°
C6	C4	H9	110.6°	109.4°
C4	C6	H14	110.5°	109.4°
C4	C6	H15	110.5°	109.5°
H8	C4	H9	108.2°	109.5°
C10	O4	H10	109.5°	114.0°
O4	C10	C9	113.3°	109.5°
O4	C10	H17	108.2°	109.5°
O4	C10	H18	108.2°	109.4°
C9	C5	H11	109.5°	109.4°
C9	C5	H12	109.5°	109.5°
C9	C5	H13	109.5°	109.5°
C5	C9	C7	112.4°	109.5°
C5	C9	C10	103.5°	109.5°
H11	C5	H12	109.4°	109.5°
H11	C5	H13	109.4°	109.4°
H12	C5	H13	109.5°	109.5°
H14	C6	H15	108.4°	109.5°
C8	C7	C9	111.6°	109.4°
C8	C7	H16	108.6°	109.4°
C9	C7	H16	106.4°	109.5°
C7	C9	C10	113.3°	109.4°
C9	C10	H17	108.2°	109.5°
C9	C10	H18	108.2°	109.5°
H17	C10	H18	110.7°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	N1	C8	H1	180.0°	179.6°
C6	N1	C8	O2	2.9°	5.0°
N1	C6	C4	C3	178.9°	180.0°
N1	C6	C4	H14	120.0°	120.0°
N1	C6	C4	H15	120.0°	120.0°
N1	C6	C4	H8	58.9°	60.0°
N1	C6	C4	H9	61.1°	60.0°
N1	C6	H14	H15	121.2°	120.0°
C6	N1	C8	C7	179.3°	175.0°
N1	C8	O2	C7	177.8°	180.0°
N1	C8	C7	O3	131.7°	7.3°
C8	N1	C6	C4	86.0°	180.0°
C8	N1	C6	H14	154.0°	60.0°
C8	N1	C6	H15	34.0°	60.0°
N1	C8	C7	C9	103.5°	112.7°
N1	C8	C7	H16	13.5°	127.3°
H1	N1	C8	O2	177.1°	175.4°
H1	N1	C6	C4	94.0°	0.3°
H1	N1	C6	H14	26.0°	119.6°
H1	N1	C6	H15	146.0°	120.3°
H1	N1	C8	C7	0.7°	4.6°
O1	C3	C1	C4	178.0°	180.0°
O1	C3	C1	CL1	95.5°	0.0°
O1	C3	C1	H2	24.6°	120.0°
O1	C3	C1	H3	144.5°	120.0°
O1	C3	C4	C6	73.2°	0.0°
O1	C3	C4	H8	166.8°	120.0°
O1	C3	C4	H9	46.8°	120.0°
C3	C1	CL1	H2	120.0°	120.0°
C3	C1	CL1	H3	120.0°	120.0°
C3	C1	H2	H3	123.3°	120.0°
C1	C3	C4	C6	104.6°	180.0°
C1	C3	C4	H8	15.4°	60.0°
C1	C3	C4	H9	135.4°	60.0°
CL1	C1	H2	H3	123.4°	120.0°
CL1	C1	C3	C4	82.5°	180.0°
H2	C1	C3	C4	157.5°	60.0°
H3	C1	C3	C4	37.5°	60.0°
O2	C8	C7	O3	46.0°	172.7°
O2	C8	C7	C9	78.7°	67.3°
O2	C8	C7	H16	164.3°	52.7°
C9	C2	H4	H5	120.0°	120.0°
C9	C2	H4	H6	120.0°	119.9°
C9	C2	H5	H6	120.0°	120.0°
C2	C9	C7	O3	170.8°	174.2°
C2	C9	C10	O4	57.8°	60.1°
C2	C9	C5	C7	119.0°	120.0°
C2	C9	C5	C10	118.4°	120.0°
C2	C9	C5	H11	180.0°	60.0°
C2	C9	C5	H12	60.0°	180.0°
C2	C9	C5	H13	60.0°	59.9°
C2	C9	C7	C8	65.6°	65.8°
C2	C9	C7	C10	124.9°	119.9°
C2	C9	C7	H16	52.7°	54.2°
C2	C9	C10	H17	177.8°	60.0°
C2	C9	C10	H18	62.2°	180.0°
H4	C2	H5	H6	120.0°	120.0°
H4	C2	C9	C5	180.0°	65.9°
H4	C2	C9	C7	58.5°	174.0°
H4	C2	C9	C10	67.2°	54.1°
H5	C2	C9	C5	60.0°	174.1°
H5	C2	C9	C7	61.5°	54.0°
H5	C2	C9	C10	172.8°	65.9°
H6	C2	C9	C5	60.0°	54.1°
H6	C2	C9	C7	178.4°	66.0°
H6	C2	C9	C10	52.7°	174.1°
C3	C4	C6	H8	120.0°	120.0°
C3	C4	C6	H9	120.0°	119.9°
C3	C4	H8	H9	121.5°	120.0°
C3	C4	C6	H14	58.9°	60.1°
C3	C4	C6	H15	61.1°	60.0°
O3	C7	C9	C5	71.0°	65.7°
O3	C7	C8	C9	124.7°	120.0°
O3	C7	C8	H16	118.3°	120.0°
O3	C7	C9	H16	118.1°	120.1°
O3	C7	C9	C10	45.9°	54.3°
H7	O3	C7	C8	18.7°	60.1°
H7	O3	C7	C9	105.8°	59.9°
H7	O3	C7	H16	137.2°	180.0°
C6	C4	H8	H9	121.4°	120.0°
C4	C6	H14	H15	121.2°	120.1°
H8	C4	C6	H14	61.1°	60.0°
H8	C4	C6	H15	178.9°	179.9°
H9	C4	C6	H14	178.9°	180.0°
H9	C4	C6	H15	58.9°	59.9°
O4	C10	C9	C5	172.8°	60.0°
O4	C10	C9	C7	65.2°	180.0°
O4	C10	C9	H17	120.0°	120.0°
O4	C10	C9	H18	120.0°	119.9°
O4	C10	H17	H18	118.4°	120.0°
H10	O4	C10	C9	180.0°	180.0°
H10	O4	C10	H17	60.0°	60.0°
H10	O4	C10	H18	60.0°	60.0°
C9	C5	H11	H12	120.0°	120.0°
C9	C5	H11	H13	120.0°	119.9°
C9	C5	H12	H13	120.0°	120.0°
C5	C9	C7	C8	52.6°	54.3°
C5	C9	C7	C10	116.9°	120.0°
C5	C9	C7	H16	170.9°	174.3°
C5	C9	C10	H17	67.3°	180.0°
C5	C9	C10	H18	52.8°	59.9°
H11	C5	H12	H13	120.0°	120.0°
H11	C5	C9	C7	60.9°	60.1°
H11	C5	C9	C10	61.6°	180.0°
H12	C5	C9	C7	179.1°	59.9°
H12	C5	C9	C10	58.3°	60.0°
H13	C5	C9	C7	59.0°	180.0°
H13	C5	C9	C10	178.4°	60.1°
C8	C7	C9	H16	118.3°	120.0°
C8	C7	C9	C10	169.5°	174.3°
C7	C9	C10	H17	54.8°	60.0°
C7	C9	C10	H18	174.8°	60.1°
H16	C7	C9	C10	72.2°	65.7°
C9	C10	H17	H18	118.4°	120.0°

Definition date:	2011-09-06
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	3TM2