B4O

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C8	sing	1.51Å	1.48Å
C3	C1	sing	1.53Å	1.49Å
C3	C5	sing	1.53Å	1.54Å
C1	C	sing	1.53Å	1.52Å
C8	C7	sing	1.40Å	1.39Å
C8	C10	doub	1.36Å	1.37Å
C7	C6	doub	1.35Å	1.39Å
C10	C9	sing	1.41Å	1.36Å
C5	C4	sing	1.53Å	1.52Å
C6	C	sing	1.51Å	1.47Å
C6	N	sing	1.36Å	1.41Å
C	C2	sing	1.53Å	1.54Å
C9	N	sing	1.35Å	1.40Å
C9	O1	doub	1.22Å	1.22Å
N	O	sing	1.42Å	1.44Å
C4	C2	sing	1.53Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
C3	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
O	H11	sing	0.97Å	0.95Å
C10	H12	sing	1.08Å	1.08Å
C11	H13	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C7	H16	sing	1.08Å	1.08Å
C	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C8	C7	121.8°	120.4°
C11	C8	C10	116.9°	120.4°
C8	C11	H13	109.5°	109.5°
C8	C11	H14	109.5°	109.4°
C8	C11	H15	109.5°	109.5°
C1	C3	C5	115.2°	109.4°
C3	C1	C	114.4°	109.5°
C3	C1	H1	108.2°	109.5°
C3	C1	H2	108.3°	109.4°
C1	C3	H5	108.0°	109.5°
C1	C3	H6	108.0°	109.5°
C3	C5	C4	113.5°	109.5°
C5	C3	H5	108.0°	109.4°
C5	C3	H6	108.0°	109.4°
C3	C5	H9	108.5°	109.5°
C3	C5	H10	108.4°	109.5°
C1	C	C6	96.6°	109.5°
C1	C	C2	109.8°	109.5°
C	C1	H1	108.2°	109.5°
C	C1	H2	108.2°	109.5°
C1	C	H17	109.9°	109.5°
C7	C8	C10	121.3°	119.2°
C8	C7	C6	119.7°	120.0°
C8	C7	H16	120.2°	120.0°
C8	C10	C9	119.4°	119.3°
C8	C10	H12	120.3°	120.4°
C7	C6	C	117.7°	119.7°
C7	C6	N	119.4°	120.7°
C6	C7	H16	120.2°	120.1°
C10	C9	N	121.9°	120.1°
C10	C9	O1	118.1°	120.0°
C9	C10	H12	120.3°	120.4°
C5	C4	C2	112.8°	109.4°
C5	C4	H7	108.6°	109.5°
C5	C4	H8	108.6°	109.4°
C4	C5	H9	108.5°	109.5°
C4	C5	H10	108.5°	109.5°
C	C6	N	122.6°	119.6°
C6	C	C2	119.7°	109.5°
C6	C	H17	110.5°	109.5°
C6	N	C9	118.3°	120.8°
C6	N	O	123.5°	119.6°
C	C2	C4	113.4°	109.5°
C	C2	H3	108.5°	109.5°
C	C2	H4	108.5°	109.5°
C2	C	H17	109.5°	109.4°
N	C9	O1	120.0°	120.0°
C9	N	O	118.2°	119.6°
N	O	H11	109.5°	114.0°
C4	C2	H3	108.4°	109.4°
C4	C2	H4	108.5°	109.5°
C2	C4	H7	108.6°	109.5°
C2	C4	H8	108.6°	109.5°
H1	C1	H2	109.5°	109.5°
H3	C2	H4	109.5°	109.4°
H5	C3	H6	109.5°	109.5°
H7	C4	H8	109.5°	109.5°
H9	C5	H10	109.5°	109.4°
H13	C11	H14	109.5°	109.5°
H13	C11	H15	109.4°	109.5°
H14	C11	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C8	C7	C10	178.6°	179.7°
C11	C8	C7	C6	178.0°	180.0°
C11	C8	C10	C9	178.3°	179.7°
C11	C8	C10	H12	1.7°	0.3°
C8	C11	H13	H14	120.0°	119.9°
C8	C11	H13	H15	120.0°	120.0°
C8	C11	H14	H15	120.0°	120.0°
C11	C8	C7	H16	2.0°	0.2°
C1	C3	C5	H5	120.8°	120.0°
C1	C3	C5	H6	120.8°	120.0°
C3	C1	C	H1	120.7°	120.0°
C3	C1	C	H2	120.8°	120.0°
C1	C3	C5	C4	51.0°	60.0°
C3	C1	C	C6	167.6°	180.0°
C3	C1	C	C2	42.8°	60.0°
C3	C1	H1	H2	117.8°	120.0°
C1	C3	H5	H6	117.4°	120.1°
C1	C3	C5	H9	69.6°	180.0°
C1	C3	C5	H10	171.6°	60.0°
C3	C1	C	H17	77.7°	59.9°
C5	C3	C1	C	10.7°	60.0°
C3	C5	C4	H9	120.6°	120.1°
C3	C5	C4	H10	120.6°	120.0°
C3	C5	C4	C2	32.9°	60.0°
C5	C3	C1	H1	131.4°	60.0°
C5	C3	C1	H2	110.0°	180.0°
C5	C3	H5	H6	117.4°	119.9°
C3	C5	C4	H7	153.4°	180.0°
C3	C5	C4	H8	87.6°	60.0°
C3	C5	H9	H10	118.1°	120.0°
C1	C	C6	C7	80.3°	120.0°
C1	C	C6	C2	117.2°	120.0°
C1	C	C6	H17	114.1°	120.1°
C1	C	C6	N	93.5°	60.5°
C1	C	C2	H17	120.7°	120.0°
C1	C	C2	C4	60.4°	60.0°
C	C1	H1	H2	117.7°	120.0°
C1	C	C2	H3	60.2°	180.0°
C1	C	C2	H4	179.0°	60.0°
C	C1	C3	H5	131.5°	59.9°
C	C1	C3	H6	110.1°	180.0°
C8	C7	C6	H16	180.0°	179.8°
C7	C8	C10	C9	0.4°	0.0°
C8	C7	C6	C	175.8°	180.0°
C8	C7	C6	N	1.8°	0.5°
C7	C8	C10	H12	179.6°	180.0°
C7	C8	C11	H13	180.0°	90.0°
C7	C8	C11	H14	60.0°	150.0°
C7	C8	C11	H15	60.0°	30.1°
C10	C8	C7	C6	0.6°	0.3°
C8	C10	C9	H12	180.0°	180.0°
C8	C10	C9	N	1.5°	0.0°
C8	C10	C9	O1	179.2°	179.8°
C10	C8	C11	H13	1.4°	89.7°
C10	C8	C11	H14	121.4°	30.3°
C10	C8	C11	H15	118.6°	150.2°
C10	C8	C7	H16	179.4°	179.9°
C7	C6	C	N	173.8°	179.5°
C7	C6	C	C2	162.4°	120.0°
C7	C6	N	C9	2.8°	0.5°
C7	C6	N	O	179.2°	179.5°
C7	C6	C	H17	33.8°	0.1°
C10	C9	N	C6	2.7°	0.3°
C10	C9	N	O1	179.3°	179.7°
C10	C9	N	O	179.2°	179.7°
C5	C4	C2	C	20.9°	60.0°
C5	C4	C2	H7	120.5°	120.0°
C5	C4	C2	H8	120.5°	120.0°
C5	C4	C2	H3	99.7°	180.0°
C5	C4	C2	H4	141.5°	60.0°
C4	C5	C3	H5	171.8°	60.0°
C4	C5	C3	H6	69.9°	180.0°
C5	C4	H7	H8	118.4°	120.0°
C4	C5	H9	H10	118.2°	119.9°
C6	C	C2	H17	129.1°	120.0°
C	C6	N	C9	176.5°	180.0°
C	C6	N	O	5.5°	0.0°
C6	C	C2	C4	170.6°	179.9°
C6	C	C1	H1	46.9°	60.0°
C6	C	C1	H2	71.6°	60.0°
C6	C	C2	H3	50.0°	60.0°
C6	C	C2	H4	68.8°	60.0°
C	C6	C7	H16	4.2°	0.2°
N	C6	C	C2	23.8°	59.5°
C6	N	C9	O	178.2°	180.0°
C6	N	C9	O1	178.0°	180.0°
C6	N	O	H11	178.0°	180.0°
N	C6	C7	H16	178.2°	179.7°
N	C6	C	H17	152.4°	179.4°
C	C2	C4	H3	120.6°	120.0°
C	C2	C4	H4	120.6°	120.0°
C2	C	C1	H1	77.9°	60.0°
C2	C	C1	H2	163.5°	180.0°
C	C2	H3	H4	118.2°	120.0°
C	C2	C4	H7	99.6°	180.0°
C	C2	C4	H8	141.4°	60.0°
C9	N	O	H11	0.0°	0.0°
N	C9	C10	H12	178.5°	180.0°
O1	C9	N	O	0.1°	0.0°
O1	C9	C10	H12	0.8°	0.3°
C4	C2	H3	H4	118.2°	120.0°
C2	C4	H7	H8	118.5°	120.1°
C2	C4	C5	H9	87.7°	179.9°
C2	C4	C5	H10	153.5°	60.0°
C4	C2	C	H17	60.3°	60.0°
H1	C1	C3	H5	107.8°	179.9°
H1	C1	C3	H6	10.6°	60.0°
H1	C1	C	H17	161.6°	179.9°
H2	C1	C3	H5	10.8°	60.1°
H2	C1	C3	H6	129.1°	60.0°
H2	C1	C	H17	43.0°	60.0°
H3	C2	C4	H7	139.8°	60.0°
H3	C2	C4	H8	20.8°	60.0°
H3	C2	C	H17	179.1°	60.0°
H4	C2	C4	H7	21.0°	60.0°
H4	C2	C4	H8	98.0°	180.0°
H4	C2	C	H17	60.3°	180.0°
H5	C3	C5	H9	51.2°	60.0°
H5	C3	C5	H10	67.6°	180.0°
H6	C3	C5	H9	169.5°	60.0°
H6	C3	C5	H10	50.8°	60.0°
H7	C4	C5	H9	32.8°	60.0°
H7	C4	C5	H10	86.0°	60.0°
H8	C4	C5	H9	151.8°	60.0°
H8	C4	C5	H10	33.0°	179.9°
H13	C11	H14	H15	119.9°	120.1°

Release date:	2019-04-17
Definition date:	2019-01-11
Last modified:	2019-04-12
Release status:	REL
Processing site:	RCSB
Derived from:	6J10