BTI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	O11	doub	1.21Å	1.23Å
C11	C10	sing	1.51Å	1.53Å
C11	H11	sing	1.08Å	1.08Å
C10	C9	sing	1.53Å	1.53Å
C10	H102	sing	1.09Å	1.10Å
C10	H103	sing	1.09Å	1.10Å
C9	C8	sing	1.53Å	1.54Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
C8	C7	sing	1.53Å	1.53Å
C8	H82	sing	1.09Å	1.10Å
C8	H83	sing	1.09Å	1.10Å
C7	C2	sing	1.53Å	1.53Å
C7	H72	sing	1.09Å	1.10Å
C7	H73	sing	1.09Å	1.10Å
C2	S1	sing	1.85Å	1.81Å
C2	C4	sing	1.54Å	1.54Å
C2	H2	sing	1.09Å	1.10Å
S1	C6	sing	1.85Å	1.80Å
C6	C5	sing	1.54Å	1.53Å
C6	H62	sing	1.09Å	1.10Å
C6	H63	sing	1.09Å	1.10Å
C5	N3	sing	1.47Å	1.45Å
C5	C4	sing	1.53Å	1.53Å
C5	H5	sing	1.09Å	1.10Å
N3	C3	sing	1.34Å	1.34Å
N3	HN3	sing	0.97Å	1.00Å
C3	O3	doub	1.22Å	1.23Å
C3	N2	sing	1.34Å	1.34Å
N2	C4	sing	1.47Å	1.45Å
N2	HN2	sing	0.97Å	1.00Å
C4	H4	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	C11	C10	120.6°	120.0°
O11	C11	H11	119.7°	120.0°
C10	C11	H11	119.7°	120.0°
C11	C10	C9	113.9°	109.5°
C11	C10	H102	107.0°	109.5°
C11	C10	H103	108.0°	109.5°
C9	C10	H102	107.0°	109.5°
C9	C10	H103	108.0°	109.5°
C10	C9	C8	113.9°	109.5°
C10	C9	H92	107.0°	109.4°
C10	C9	H93	108.0°	109.4°
H102	C10	H103	113.0°	109.5°
C8	C9	H92	107.0°	109.5°
C8	C9	H93	108.0°	109.5°
C9	C8	C7	111.5°	109.5°
C9	C8	H82	108.4°	109.5°
C9	C8	H83	108.8°	109.4°
H92	C9	H93	113.0°	109.4°
C7	C8	H82	108.3°	109.5°
C7	C8	H83	108.8°	109.5°
C8	C7	C2	109.8°	109.4°
C8	C7	H72	109.3°	109.4°
C8	C7	H73	109.4°	109.5°
H82	C8	H83	111.1°	109.5°
C2	C7	H72	109.3°	109.5°
C2	C7	H73	109.4°	109.5°
C7	C2	S1	116.8°	111.0°
C7	C2	C4	113.3°	111.0°
C7	C2	H2	100.4°	110.9°
H72	C7	H73	109.7°	109.5°
S1	C2	C4	107.2°	101.4°
S1	C2	H2	107.4°	111.0°
C2	S1	C6	88.6°	97.3°
C4	C2	H2	111.4°	111.1°
C2	C4	C5	108.7°	113.6°
C2	C4	N2	112.1°	109.1°
C2	C4	H4	106.1°	109.8°
S1	C6	C5	108.1°	101.4°
S1	C6	H62	110.2°	111.0°
S1	C6	H63	109.9°	111.0°
C5	C6	H62	110.3°	111.1°
C5	C6	H63	109.9°	111.1°
C6	C5	N3	110.9°	109.1°
C6	C5	C4	108.8°	113.7°
C6	C5	H5	106.8°	110.1°
H62	C6	H63	108.4°	111.0°
N3	C5	C4	101.6°	104.1°
N3	C5	H5	113.4°	110.0°
C5	N3	C3	116.0°	109.0°
C5	N3	HN3	122.0°	125.5°
C4	C5	H5	115.3°	109.7°
C5	C4	N2	101.7°	104.0°
C5	C4	H4	115.8°	110.1°
C3	N3	HN3	122.0°	125.5°
N3	C3	O3	127.7°	123.1°
N3	C3	N2	104.7°	113.8°
O3	C3	N2	127.6°	123.1°
C3	N2	C4	115.9°	109.1°
C3	N2	HN2	122.1°	125.5°
C4	N2	HN2	122.0°	125.4°
N2	C4	H4	112.6°	110.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	C11	C10	H11	180.0°	179.7°
O11	C11	C10	C9	62.1°	125.0°
O11	C11	C10	H102	179.9°	115.0°
O11	C11	C10	H103	57.9°	5.0°
C11	C10	C9	H102	118.1°	120.0°
C11	C10	C9	H103	120.0°	120.0°
C11	C10	H102	H103	118.8°	120.0°
C11	C10	C9	C8	44.1°	180.0°
C11	C10	C9	H92	162.1°	60.0°
C11	C10	C9	H93	75.9°	60.0°
H11	C11	C10	C9	117.9°	54.7°
H11	C11	C10	H102	0.1°	65.3°
H11	C11	C10	H103	122.1°	174.7°
C9	C10	H102	H103	118.8°	120.0°
C10	C9	C8	H92	118.1°	120.0°
C10	C9	C8	H93	120.0°	120.0°
C10	C9	H92	H93	118.8°	119.9°
C10	C9	C8	C7	160.5°	180.0°
C10	C9	C8	H82	80.3°	60.0°
C10	C9	C8	H83	40.5°	60.0°
H102	C10	C9	C8	74.0°	60.0°
H102	C10	C9	H92	44.1°	179.9°
H102	C10	C9	H93	166.1°	60.0°
H103	C10	C9	C8	164.1°	60.0°
H103	C10	C9	H92	77.9°	60.1°
H103	C10	C9	H93	44.1°	180.0°
C8	C9	H92	H93	118.8°	120.0°
C9	C8	C7	H82	119.2°	120.0°
C9	C8	C7	H83	120.0°	120.0°
C9	C8	H82	H83	119.5°	120.0°
C9	C8	C7	C2	177.4°	180.0°
C9	C8	C7	H72	57.6°	60.0°
C9	C8	C7	H73	62.6°	60.0°
H92	C9	C8	C7	42.5°	60.0°
H92	C9	C8	H82	161.6°	180.0°
H92	C9	C8	H83	77.5°	60.0°
H93	C9	C8	C7	79.5°	60.0°
H93	C9	C8	H82	39.7°	60.0°
H93	C9	C8	H83	160.5°	180.0°
C7	C8	H82	H83	119.4°	120.0°
C8	C7	C2	H72	119.9°	119.9°
C8	C7	C2	H73	120.0°	120.0°
C8	C7	H72	H73	119.9°	120.0°
C8	C7	C2	S1	65.4°	69.7°
C8	C7	C2	C4	169.3°	178.3°
C8	C7	C2	H2	50.3°	54.3°
H82	C8	C7	C2	63.4°	60.0°
H82	C8	C7	H72	176.7°	180.0°
H82	C8	C7	H73	56.6°	60.0°
H83	C8	C7	C2	57.4°	60.0°
H83	C8	C7	H72	62.5°	60.0°
H83	C8	C7	H73	177.4°	179.9°
C2	C7	H72	H73	119.9°	120.1°
C7	C2	S1	C4	128.4°	118.0°
C7	C2	S1	H2	111.7°	123.9°
C7	C2	C4	H2	112.3°	123.9°
C7	C2	S1	C6	167.3°	149.8°
C7	C2	C4	C5	159.6°	140.3°
C7	C2	C4	N2	48.0°	24.8°
C7	C2	C4	H4	75.3°	95.9°
H72	C7	C2	S1	54.5°	170.4°
H72	C7	C2	C4	70.9°	58.4°
H72	C7	C2	H2	170.2°	65.7°
H73	C7	C2	S1	174.6°	50.3°
H73	C7	C2	C4	49.2°	61.7°
H73	C7	C2	H2	69.7°	174.3°
S1	C2	C4	H2	117.3°	118.1°
C2	S1	C6	C5	38.4°	31.8°
C2	S1	C6	H62	82.2°	149.8°
C2	S1	C6	H63	158.4°	86.2°
S1	C2	C4	C5	29.2°	22.3°
S1	C2	C4	N2	82.4°	93.2°
S1	C2	C4	H4	154.3°	146.1°
C4	C2	S1	C6	38.9°	31.8°
C2	C4	C5	C6	1.4°	0.0°
C2	C4	C5	N3	118.5°	118.5°
C2	C4	C5	N2	118.4°	118.5°
C2	C4	C5	H4	119.2°	123.6°
C2	C4	C5	H5	118.5°	123.8°
C2	C4	N2	C3	114.9°	121.6°
C2	C4	N2	H4	119.6°	120.5°
C2	C4	N2	HN2	65.1°	58.5°
H2	C2	S1	C6	81.0°	86.3°
H2	C2	C4	C5	88.1°	95.7°
H2	C2	C4	N2	160.3°	148.8°
H2	C2	C4	H4	37.0°	28.1°
S1	C6	C5	H62	120.5°	118.0°
S1	C6	C5	H63	120.0°	118.0°
S1	C6	H62	H63	120.4°	123.9°
S1	C6	C5	N3	83.9°	93.3°
S1	C6	C5	C4	27.1°	22.4°
S1	C6	C5	H5	152.2°	146.0°
C5	C6	H62	H63	120.4°	124.1°
C6	C5	N3	C4	115.5°	121.7°
C6	C5	N3	H5	120.1°	120.8°
C6	C5	C4	H5	119.9°	123.8°
C6	C5	N3	C3	114.3°	121.7°
C6	C5	N3	HN3	65.7°	58.3°
C6	C5	C4	N2	116.9°	118.5°
C6	C5	C4	H4	120.7°	123.6°
H62	C6	C5	N3	155.6°	24.7°
H62	C6	C5	C4	93.4°	140.3°
H62	C6	C5	H5	31.7°	96.1°
H63	C6	C5	N3	36.1°	148.7°
H63	C6	C5	C4	147.1°	95.6°
H63	C6	C5	H5	87.8°	27.9°
N3	C5	C4	H5	123.0°	117.7°
C5	N3	C3	HN3	180.0°	180.0°
C5	N3	C3	O3	179.1°	180.0°
C5	N3	C3	N2	1.9°	0.0°
N3	C5	C4	N2	0.1°	0.1°
N3	C5	C4	H4	122.3°	117.8°
C4	C5	N3	C3	1.3°	0.0°
C4	C5	N3	HN3	178.7°	179.9°
C5	C4	N2	C3	1.0°	0.1°
C5	C4	N2	H4	124.6°	117.9°
C5	C4	N2	HN2	179.0°	180.0°
H5	C5	N3	C3	125.6°	117.5°
H5	C5	N3	HN3	54.3°	62.5°
H5	C5	C4	N2	123.2°	117.7°
H5	C5	C4	H4	0.8°	0.2°
N3	C3	O3	N2	178.8°	179.9°
N3	C3	N2	C4	1.8°	0.1°
N3	C3	N2	HN2	178.3°	180.0°
HN3	N3	C3	O3	0.9°	0.1°
HN3	N3	C3	N2	178.1°	180.0°
O3	C3	N2	C4	179.2°	180.0°
O3	C3	N2	HN2	0.8°	0.1°
C3	N2	C4	HN2	180.0°	179.9°
C3	N2	C4	H4	125.6°	117.8°
HN2	N2	C4	H4	54.5°	62.1°

Definition date:	2005-03-25
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	1Z6H