B6T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C15	C10	sing	1.39Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
N1	C8	trip	1.14Å	1.14Å
C10	C9	sing	1.48Å	1.48Å
C10	C11	doub	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.38Å	1.39Å	Aromatic
C	C1	sing	1.53Å	1.54Å
C8	C7	sing	1.43Å	1.43Å
N3	C9	doub	1.32Å	1.31Å	Aromatic
N3	N2	sing	1.40Å	1.39Å	Aromatic
C9	C3	sing	1.41Å	1.46Å	Aromatic
C1	C3	sing	1.51Å	1.52Å
C1	C2	sing	1.53Å	1.53Å
N2	C7	sing	1.38Å	1.39Å	Aromatic
N2	C5	sing	1.37Å	1.38Å	Aromatic
C3	C4	doub	1.37Å	1.36Å	Aromatic
C7	C6	doub	1.39Å	1.37Å	Aromatic
C4	C5	sing	1.41Å	1.42Å	Aromatic
C4	O	sing	1.36Å	1.32Å
C5	N	doub	1.33Å	1.33Å	Aromatic
C6	N	sing	1.32Å	1.37Å	Aromatic
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
O	H4	sing	0.97Å	0.95Å
C1	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C2	H11	sing	1.09Å	1.10Å
C2	H12	sing	1.09Å	1.10Å
C2	H13	sing	1.09Å	1.10Å
C6	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C15	C14	C13	120.3°	120.1°
C14	C15	C10	120.6°	119.9°
C15	C14	H9	119.9°	120.0°
C14	C15	H10	119.7°	120.1°
C14	C13	C12	119.8°	120.3°
C14	C13	H8	120.1°	119.9°
C13	C14	H9	119.9°	119.9°
C15	C10	C9	120.4°	120.2°
C15	C10	C11	118.5°	119.7°
C10	C15	H10	119.7°	120.0°
C13	C12	C11	120.2°	120.1°
C13	C12	H7	119.9°	119.9°
C12	C13	H8	120.1°	119.9°
N1	C8	C7	176.9°	179.9°
C9	C10	C11	121.0°	120.1°
C10	C9	N3	114.0°	119.7°
C10	C9	C3	125.2°	119.6°
C10	C11	C12	120.5°	119.9°
C10	C11	H6	119.7°	120.0°
C12	C11	H6	119.7°	120.1°
C11	C12	H7	119.9°	120.0°
C	C1	C3	112.6°	109.5°
C	C1	C2	110.4°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H2	109.5°	109.5°
C1	C	H3	109.5°	109.4°
C	C1	H5	106.6°	109.5°
C8	C7	N2	126.6°	126.8°
C8	C7	C6	128.9°	126.7°
C9	N3	N2	117.6°	120.7°
N3	C9	C3	120.6°	120.7°
N3	N2	C7	125.0°	132.7°
N3	N2	C5	126.9°	120.3°
C9	C3	C1	117.8°	120.0°
C9	C3	C4	119.3°	120.0°
C3	C1	C2	113.3°	109.5°
C1	C3	C4	122.8°	120.0°
C3	C1	H5	106.9°	109.4°
C2	C1	H5	106.7°	109.5°
C1	C2	H11	109.5°	109.5°
C1	C2	H12	109.5°	109.5°
C1	C2	H13	109.5°	109.5°
C7	N2	C5	108.1°	107.1°
N2	C7	C6	104.1°	106.5°
N2	C5	C4	113.6°	119.2°
N2	C5	N	110.2°	108.6°
C3	C4	C5	121.9°	119.2°
C3	C4	O	122.2°	120.4°
C7	C6	N	111.8°	108.1°
C7	C6	H14	124.1°	126.0°
C5	C4	O	115.9°	120.4°
C4	C5	N	136.1°	132.2°
C4	O	H4	109.5°	114.0°
C5	N	C6	105.8°	109.7°
N	C6	H14	124.1°	125.9°
H1	C	H2	109.5°	109.5°
H1	C	H3	109.4°	109.5°
H2	C	H3	109.5°	109.5°
H11	C2	H12	109.5°	109.5°
H11	C2	H13	109.4°	109.4°
H12	C2	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C15	C14	C13	H9	180.0°	179.4°
C14	C15	C10	H10	180.0°	179.5°
C15	C14	C13	C12	0.9°	0.3°
C14	C15	C10	C9	176.6°	179.7°
C14	C15	C10	C11	0.4°	0.6°
C15	C14	C13	H8	179.2°	179.7°
C13	C14	C15	C10	0.4°	0.6°
C14	C13	C12	H8	180.0°	180.0°
C14	C13	C12	C11	0.5°	0.0°
C14	C13	C12	H7	179.4°	179.9°
C13	C14	C15	H10	179.6°	179.9°
C15	C10	C9	C11	176.1°	179.7°
C15	C10	C11	C12	0.7°	0.3°
C15	C10	C9	N3	57.6°	90.1°
C15	C10	C9	C3	126.2°	89.8°
C15	C10	C11	H6	179.3°	179.7°
C10	C15	C14	H9	179.6°	180.0°
C13	C12	C11	C10	0.3°	0.0°
C13	C12	C11	H7	180.0°	179.9°
C13	C12	C11	H6	179.7°	180.0°
C12	C13	C14	H9	179.2°	179.8°
N1	C8	C7	N2	161.3°	38.2°
N1	C8	C7	C6	10.9°	141.9°
C9	C10	C11	C12	176.9°	180.0°
C10	C9	N3	C3	176.5°	179.9°
C10	C9	N3	N2	174.4°	179.9°
C10	C9	C3	C1	9.9°	0.0°
C10	C9	C3	C4	172.8°	180.0°
C9	C10	C11	H6	3.1°	0.0°
C9	C10	C15	H10	3.4°	0.3°
C10	C11	C12	H6	180.0°	180.0°
C11	C10	C9	N3	118.6°	89.6°
C11	C10	C9	C3	57.7°	90.5°
C10	C11	C12	H7	179.8°	180.0°
C11	C10	C15	H10	179.6°	180.0°
C11	C12	C13	H8	179.5°	179.9°
C	C1	C3	C9	107.9°	53.1°
C	C1	C3	C2	126.2°	120.0°
C	C1	C3	H5	116.7°	120.0°
C	C1	C2	H5	115.4°	120.0°
C	C1	C3	C4	69.3°	126.8°
C1	C	H1	H2	120.0°	120.0°
C1	C	H1	H3	120.0°	120.0°
C1	C	H2	H3	120.0°	119.9°
C	C1	C2	H11	180.0°	50.2°
C	C1	C2	H12	60.0°	170.3°
C	C1	C2	H13	60.0°	69.7°
C8	C7	N2	N3	8.3°	0.1°
C8	C7	N2	C6	173.8°	179.9°
C8	C7	N2	C5	171.1°	180.0°
C8	C7	C6	N	171.6°	180.0°
C8	C7	C6	H14	8.4°	0.1°
N3	C9	C3	C1	174.1°	180.0°
C9	N3	N2	C7	177.7°	180.0°
C9	N3	N2	C5	1.6°	0.0°
N3	C9	C3	C4	3.2°	0.0°
N2	N3	C9	C3	2.1°	0.0°
N3	N2	C7	C5	179.5°	180.0°
N3	N2	C7	C6	177.9°	180.0°
N3	N2	C5	C4	3.8°	0.0°
N3	N2	C5	N	178.0°	180.0°
C9	C3	C1	C4	177.2°	180.0°
C9	C3	C1	C2	125.9°	66.9°
C9	C3	C4	C5	0.7°	0.0°
C9	C3	C4	O	177.8°	180.0°
C9	C3	C1	H5	8.8°	173.1°
C3	C1	C2	H5	117.3°	120.0°
C1	C3	C4	C5	176.4°	180.0°
C1	C3	C4	O	0.7°	0.0°
C3	C1	C	H1	180.0°	39.4°
C3	C1	C	H2	60.0°	80.6°
C3	C1	C	H3	60.0°	159.4°
C3	C1	C2	H11	52.6°	69.8°
C3	C1	C2	H12	172.7°	50.3°
C3	C1	C2	H13	67.3°	170.3°
C2	C1	C3	C4	56.9°	113.1°
C2	C1	C	H1	52.3°	159.4°
C2	C1	C	H2	172.3°	39.4°
C2	C1	C	H3	67.7°	80.6°
C1	C2	H11	H12	120.0°	120.1°
C1	C2	H11	H13	120.0°	120.0°
C1	C2	H12	H13	120.0°	120.0°
C7	N2	C5	C4	175.6°	180.0°
C7	N2	C5	N	2.5°	0.0°
N2	C7	C6	N	1.9°	0.0°
N2	C7	C6	H14	178.1°	180.0°
N2	C5	C4	C3	2.5°	0.0°
C5	N2	C7	C6	2.6°	0.0°
N2	C5	C4	N	177.5°	180.0°
N2	C5	C4	O	174.8°	180.0°
N2	C5	N	C6	1.3°	0.0°
C3	C4	C5	O	177.2°	179.9°
C3	C4	C5	N	179.9°	180.0°
C3	C4	O	H4	180.0°	180.0°
C4	C3	C1	H5	174.1°	6.9°
C7	C6	N	C5	0.5°	0.0°
C7	C6	N	H14	180.0°	180.0°
C4	C5	N	C6	176.2°	180.0°
C5	C4	O	H4	2.7°	0.1°
O	C4	C5	N	2.7°	0.0°
C5	N	C6	H14	179.5°	180.0°
H1	C	H2	H3	119.9°	120.0°
H1	C	C1	H5	63.2°	80.5°
H2	C	C1	H5	56.9°	159.4°
H3	C	C1	H5	176.9°	39.5°
H5	C1	C2	H11	64.6°	170.3°
H5	C1	C2	H12	55.4°	69.7°
H5	C1	C2	H13	175.4°	50.3°
H6	C11	C12	H7	0.3°	0.1°
H7	C12	C13	H8	0.5°	0.0°
H8	C13	C14	H9	0.8°	0.3°
H9	C14	C15	H10	0.4°	0.5°
H11	C2	H12	H13	119.9°	119.9°

Release date:	2018-05-02
Definition date:	2017-09-19
Last modified:	2018-04-27
Release status:	REL
Processing site:	EBI
Derived from:	6EIU