T8P

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	sing	1.43Å	1.43Å
C1	O	sing	1.36Å	1.37Å
C2	C1	sing	1.39Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.38Å	Aromatic
C4	C3	sing	1.39Å	1.40Å	Aromatic
C4	C5	doub	1.39Å	1.40Å	Aromatic
C5	C6	sing	1.38Å	1.38Å	Aromatic
C6	C1	doub	1.39Å	1.39Å	Aromatic
N	C4	sing	1.40Å	1.39Å
C7	N	sing	1.47Å	1.47Å
C8	C7	sing	1.53Å	1.51Å
N1	C8	sing	1.47Å	1.45Å
N1	C9	sing	1.47Å	1.46Å
C9	C10	sing	1.53Å	1.51Å
C10	N	sing	1.47Å	1.48Å
C11	N1	sing	1.35Å	1.35Å
C11	O1	doub	1.21Å	1.22Å
C12	C11	sing	1.51Å	1.51Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C10	H14	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
C2	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	O	C1	118.1°	117.0°
O	C	H2	109.5°	109.4°
O	C	H1	109.5°	109.5°
O	C	H	109.4°	109.5°
O	C1	C2	121.4°	120.0°
O	C1	C6	119.0°	120.0°
C1	C2	C3	120.0°	120.0°
C2	C1	C6	119.7°	120.0°
C1	C2	H3	120.0°	120.0°
C2	C3	C4	121.3°	120.0°
C3	C2	H3	120.0°	120.0°
C2	C3	H4	119.4°	120.0°
C3	C4	C5	118.0°	119.9°
C3	C4	N	120.3°	120.0°
C4	C3	H4	119.4°	120.0°
C4	C5	C6	121.0°	120.0°
C5	C4	N	121.7°	120.0°
C4	C5	H5	119.5°	120.0°
C5	C6	C1	120.1°	120.0°
C6	C5	H5	119.5°	120.0°
C5	C6	H6	120.0°	120.0°
C1	C6	H6	119.9°	120.0°
C4	N	C7	119.2°	111.0°
C4	N	C10	120.1°	111.0°
N	C7	C8	114.6°	109.3°
C7	N	C10	120.4°	111.3°
N	C7	H7	108.2°	109.5°
N	C7	H8	108.2°	109.5°
C7	C8	N1	109.5°	108.5°
C8	C7	H7	108.2°	109.5°
C8	C7	H8	108.2°	109.5°
C7	C8	H9	109.5°	109.6°
C7	C8	H10	109.5°	109.6°
C8	N1	C9	109.2°	118.2°
C8	N1	C11	122.5°	120.8°
N1	C8	H9	109.5°	109.7°
N1	C8	H10	109.5°	109.6°
N1	C9	C10	109.6°	108.5°
C9	N1	C11	128.1°	120.9°
N1	C9	H11	109.4°	109.6°
N1	C9	H12	109.4°	109.6°
C9	C10	N	114.5°	109.4°
C9	C10	H13	108.2°	109.5°
C9	C10	H14	108.2°	109.5°
C10	C9	H11	109.4°	109.7°
C10	C9	H12	109.5°	109.7°
N	C10	H13	108.2°	109.4°
N	C10	H14	108.2°	109.5°
N1	C11	O1	122.0°	120.1°
N1	C11	C12	118.7°	120.0°
O1	C11	C12	119.3°	120.0°
C11	C12	H17	109.5°	109.5°
C11	C12	H15	109.5°	109.4°
C11	C12	H16	109.5°	109.5°
H7	C7	H8	109.5°	109.5°
H9	C8	H10	109.5°	109.8°
H13	C10	H14	109.5°	109.5°
H2	C	H1	109.4°	109.5°
H2	C	H	109.5°	109.5°
H1	C	H	109.5°	109.4°
H17	C12	H15	109.4°	109.5°
H17	C12	H16	109.4°	109.5°
H15	C12	H16	109.5°	109.5°
H11	C9	H12	109.5°	109.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	O	C1	C2	27.3°	0.0°
C	O	C1	C6	152.9°	180.0°
O	C	H2	H1	120.0°	120.0°
O	C	H2	H	120.0°	120.0°
O	C	H1	H	120.0°	120.0°
O	C1	C2	C6	179.8°	180.0°
O	C1	C2	C3	180.0°	180.0°
O	C1	C6	C5	179.9°	179.9°
O	C1	C6	H6	0.0°	0.0°
C1	O	C	H2	180.0°	180.0°
C1	O	C	H1	60.0°	59.9°
C1	O	C	H	60.0°	60.0°
O	C1	C2	H3	0.0°	0.1°
C1	C2	C3	H3	180.0°	179.9°
C1	C2	C3	C4	0.6°	0.1°
C2	C1	C6	C5	0.1°	0.0°
C2	C1	C6	H6	179.9°	180.0°
C1	C2	C3	H4	179.4°	180.0°
C2	C3	C4	H4	180.0°	180.0°
C2	C3	C4	C5	1.0°	0.1°
C3	C2	C1	C6	0.2°	0.0°
C2	C3	C4	N	179.3°	179.7°
C3	C4	C5	N	178.3°	179.8°
C3	C4	C5	C6	0.9°	0.0°
C3	C4	N	C7	23.1°	179.9°
C3	C4	N	C10	151.9°	55.7°
C3	C4	C5	H5	179.1°	180.0°
C4	C3	C2	H3	179.3°	180.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	C1	0.5°	0.0°
C5	C4	N	C7	158.7°	0.3°
C5	C4	N	C10	26.4°	124.1°
C4	C5	C6	H6	179.5°	180.0°
C5	C4	C3	H4	179.0°	180.0°
C5	C6	C1	H6	180.0°	180.0°
C6	C5	C4	N	179.1°	179.7°
C1	C6	C5	H5	179.5°	180.0°
C6	C1	C2	H3	179.8°	180.0°
C4	N	C7	C10	174.9°	124.2°
C4	N	C7	C8	164.7°	172.8°
C4	N	C10	C9	165.0°	172.8°
N	C4	C5	H5	0.8°	0.2°
C4	N	C7	H7	43.9°	67.3°
C4	N	C7	H8	74.6°	52.7°
C4	N	C10	H13	44.2°	67.3°
C4	N	C10	H14	74.3°	52.7°
N	C4	C3	H4	0.7°	0.3°
N	C7	C8	H7	120.7°	119.9°
N	C7	C8	H8	120.8°	120.0°
N	C7	C8	N1	42.6°	53.8°
C7	N	C10	C9	20.1°	63.1°
N	C7	H7	H8	117.7°	120.1°
N	C7	C8	H9	77.4°	173.5°
N	C7	C8	H10	162.6°	65.9°
C7	N	C10	H13	140.9°	56.9°
C7	N	C10	H14	100.6°	176.9°
C7	C8	N1	H9	120.0°	119.7°
C7	C8	N1	H10	120.0°	119.7°
C7	C8	N1	C9	67.5°	51.2°
C8	C7	N	C10	20.4°	63.0°
C7	C8	N1	C11	109.0°	128.6°
C8	C7	H7	H8	117.7°	120.1°
C7	C8	H9	H10	120.0°	120.5°
C8	N1	C9	C11	176.2°	179.7°
C8	N1	C9	C10	67.3°	51.2°
C8	N1	C11	O1	5.3°	0.0°
C8	N1	C11	C12	174.5°	180.0°
N1	C8	C7	H7	163.3°	66.1°
N1	C8	C7	H8	78.2°	173.8°
N1	C8	H9	H10	120.0°	120.5°
C8	N1	C9	H11	52.7°	68.6°
C8	N1	C9	H12	172.7°	170.9°
N1	C9	C10	H11	120.0°	119.7°
N1	C9	C10	H12	120.0°	119.7°
N1	C9	C10	N	42.1°	53.8°
C9	N1	C11	O1	170.4°	179.7°
C9	N1	C11	C12	9.8°	0.3°
C9	N1	C8	H9	52.5°	170.9°
C9	N1	C8	H10	172.5°	68.5°
N1	C9	C10	H13	162.8°	66.1°
N1	C9	C10	H14	78.7°	173.8°
N1	C9	H11	H12	119.9°	120.4°
C9	C10	N	H13	120.8°	119.9°
C9	C10	N	H14	120.7°	120.1°
C10	C9	N1	C11	108.9°	128.6°
C9	C10	H13	H14	117.7°	120.1°
C10	C9	H11	H12	120.0°	120.5°
C10	N	C7	H7	141.2°	56.9°
C10	N	C7	H8	100.3°	176.9°
N	C10	H13	H14	117.7°	120.0°
N	C10	C9	H11	78.0°	65.9°
N	C10	C9	H12	162.1°	173.5°
N1	C11	O1	C12	179.8°	180.0°
C11	N1	C8	H9	131.0°	8.9°
C11	N1	C8	H10	11.1°	111.8°
N1	C11	C12	H17	179.8°	60.0°
N1	C11	C12	H15	60.2°	180.0°
N1	C11	C12	H16	59.8°	60.0°
C11	N1	C9	H11	131.1°	111.7°
C11	N1	C9	H12	11.2°	8.8°
O1	C11	C12	H17	0.0°	120.0°
O1	C11	C12	H15	120.0°	0.0°
O1	C11	C12	H16	120.0°	120.0°
C11	C12	H17	H15	120.0°	120.0°
C11	C12	H17	H16	120.0°	120.0°
C11	C12	H15	H16	120.0°	120.0°
H5	C5	C6	H6	0.5°	0.0°
H7	C7	C8	H9	43.3°	53.6°
H7	C7	C8	H10	76.7°	174.2°
H8	C7	C8	H9	161.8°	66.4°
H8	C7	C8	H10	41.8°	54.2°
H13	C10	C9	H11	42.8°	174.2°
H13	C10	C9	H12	77.2°	53.6°
H14	C10	C9	H11	161.3°	54.1°
H14	C10	C9	H12	41.4°	66.5°
H2	C	H1	H	120.0°	120.0°
H17	C12	H15	H16	120.0°	120.0°
H3	C2	C3	H4	0.7°	0.0°

Release date:	2020-03-25
Definition date:	2020-03-16
Last modified:	2020-03-20
Release status:	REL
Processing site:	RCSB
Derived from:	5RFX