T1K

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	N19	sing	1.47Å	1.46Å
C6	C5	doub	1.35Å	1.38Å	Aromatic
C6	N18	sing	1.37Å	1.37Å	Aromatic
C5	N16	sing	1.34Å	1.37Å	Aromatic
C13	C15	sing	1.53Å	1.51Å
N19	C15	sing	1.47Å	1.46Å
N19	C12	sing	1.38Å	1.39Å
N18	C12	sing	1.37Å	1.39Å	Aromatic
N18	C9	sing	1.37Å	1.37Å	Aromatic
N16	C9	doub	1.33Å	1.33Å	Aromatic
C12	C10	doub	1.37Å	1.34Å	Aromatic
C9	N17	sing	1.34Å	1.36Å	Aromatic
C10	C11	sing	1.41Å	1.48Å	Aromatic
N17	C11	doub	1.33Å	1.30Å	Aromatic
C11	C7	sing	1.48Å	1.49Å
C7	C3	doub	1.39Å	1.38Å	Aromatic
C7	C8	sing	1.40Å	1.39Å	Aromatic
C3	C1	sing	1.38Å	1.39Å	Aromatic
O20	C8	sing	1.36Å	1.38Å
C8	C4	doub	1.39Å	1.38Å	Aromatic
C1	C2	doub	1.38Å	1.38Å	Aromatic
C4	C2	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C13	H7	sing	1.09Å	1.10Å
C14	H8	sing	1.09Å	1.10Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C15	H11	sing	1.09Å	1.10Å
C15	H12	sing	1.09Å	1.10Å
C4	H13	sing	1.08Å	1.08Å
C5	H14	sing	1.08Å	1.08Å
C6	H15	sing	1.08Å	1.08Å
O20	H17	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	N19	C15	111.0°	120.0°
C14	N19	C12	116.6°	120.0°
N19	C14	H8	109.5°	109.5°
N19	C14	H9	109.5°	109.5°
N19	C14	H10	109.4°	109.4°
C5	C6	N18	105.8°	107.1°
C6	C5	N16	110.5°	108.7°
C6	C5	H14	124.8°	125.7°
C5	C6	H15	127.1°	126.4°
C6	N18	C12	129.6°	132.7°
C6	N18	C9	106.6°	107.1°
N18	C6	H15	127.1°	126.5°
C5	N16	C9	105.3°	109.3°
N16	C5	H14	124.8°	125.7°
C13	C15	N19	110.4°	109.5°
C15	C13	H5	109.5°	109.5°
C15	C13	H6	109.4°	109.4°
C15	C13	H7	109.4°	109.5°
C13	C15	H11	109.3°	109.5°
C13	C15	H12	109.2°	109.5°
C15	N19	C12	118.1°	120.0°
N19	C15	H11	109.2°	109.5°
N19	C15	H12	109.3°	109.5°
N19	C12	N18	118.8°	120.5°
N19	C12	C10	123.0°	120.5°
C12	N18	C9	123.7°	120.2°
N18	C12	C10	118.2°	119.0°
N18	C9	N16	111.8°	107.8°
N18	C9	N17	119.1°	120.3°
N16	C9	N17	128.8°	131.8°
C12	C10	C11	116.0°	119.1°
C12	C10	H4	122.0°	120.5°
C9	N17	C11	118.7°	121.0°
C10	C11	N17	124.1°	120.3°
C10	C11	C7	114.6°	119.9°
C11	C10	H4	122.0°	120.4°
N17	C11	C7	121.0°	119.8°
C11	C7	C3	120.3°	120.2°
C11	C7	C8	120.7°	120.2°
C3	C7	C8	118.5°	119.7°
C7	C3	C1	120.6°	119.9°
C7	C3	H3	119.7°	120.0°
C7	C8	O20	121.5°	120.1°
C7	C8	C4	121.4°	119.7°
C3	C1	C2	120.2°	120.3°
C3	C1	H1	119.9°	119.9°
C1	C3	H3	119.7°	120.1°
O20	C8	C4	117.1°	120.1°
C8	O20	H17	109.5°	114.0°
C8	C4	C2	119.4°	120.1°
C8	C4	H13	120.3°	119.9°
C1	C2	C4	119.9°	120.3°
C2	C1	H1	119.9°	119.9°
C1	C2	H2	120.1°	119.9°
C4	C2	H2	120.1°	119.8°
C2	C4	H13	120.3°	120.0°
H5	C13	H6	109.5°	109.4°
H5	C13	H7	109.5°	109.5°
H6	C13	H7	109.5°	109.4°
H8	C14	H9	109.5°	109.5°
H8	C14	H10	109.5°	109.5°
H9	C14	H10	109.4°	109.5°
H11	C15	H12	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	N19	C15	C13	107.1°	90.0°
C14	N19	C15	C12	138.6°	180.0°
C14	N19	C12	N18	122.1°	63.2°
C14	N19	C12	C10	56.6°	116.8°
N19	C14	H8	H9	120.0°	120.0°
N19	C14	H8	H10	120.0°	120.0°
N19	C14	H9	H10	119.9°	120.0°
C14	N19	C15	H11	132.7°	30.0°
C14	N19	C15	H12	13.0°	150.0°
C5	C6	N18	H15	180.0°	179.8°
C6	C5	N16	H14	180.0°	179.5°
C5	C6	N18	C12	178.2°	180.0°
C5	C6	N18	C9	1.9°	0.0°
C6	C5	N16	C9	1.4°	0.4°
N18	C6	C5	N16	0.3°	0.2°
C6	N18	C12	N19	0.0°	0.0°
C6	N18	C12	C9	175.8°	180.0°
C6	N18	C9	N16	2.9°	0.2°
C6	N18	C12	C10	178.8°	180.0°
C6	N18	C9	N17	178.0°	180.0°
N18	C6	C5	H14	179.6°	179.8°
C5	N16	C9	N18	2.6°	0.4°
C5	N16	C9	N17	177.1°	179.9°
N16	C5	C6	H15	179.7°	179.9°
C13	C15	N19	H11	120.2°	120.0°
C13	C15	N19	H12	120.1°	120.0°
C13	C15	N19	C12	114.3°	90.0°
C15	C13	H5	H6	120.0°	119.9°
C15	C13	H5	H7	120.0°	120.1°
C15	C13	H6	H7	120.0°	120.0°
C13	C15	H11	H12	119.5°	120.0°
C15	N19	C12	N18	101.6°	116.8°
C15	N19	C12	C10	79.7°	63.2°
N19	C15	C13	H5	180.0°	59.9°
N19	C15	C13	H6	60.0°	60.0°
N19	C15	C13	H7	60.0°	179.9°
C15	N19	C14	H8	180.0°	94.7°
C15	N19	C14	H9	60.0°	145.3°
C15	N19	C14	H10	60.0°	25.3°
N19	C15	H11	H12	119.6°	120.0°
N19	C12	N18	C10	178.8°	180.0°
N19	C12	N18	C9	175.8°	180.0°
N19	C12	C10	C11	179.9°	180.0°
N19	C12	C10	H4	0.1°	0.0°
C12	N19	C14	H8	40.8°	85.3°
C12	N19	C14	H9	79.3°	34.7°
C12	N19	C14	H10	160.8°	154.7°
C12	N19	C15	H11	5.8°	150.0°
C12	N19	C15	H12	125.5°	30.0°
C12	N18	C9	N16	179.5°	179.8°
C12	N18	C9	N17	5.4°	0.0°
N18	C12	C10	C11	1.3°	0.0°
N18	C12	C10	H4	178.7°	180.0°
C12	N18	C6	H15	1.8°	0.2°
N18	C9	N16	N17	174.4°	179.8°
C9	N18	C12	C10	3.0°	0.0°
N18	C9	N17	C11	3.0°	0.0°
C9	N18	C6	H15	178.1°	179.9°
N16	C9	N17	C11	177.1°	179.7°
C9	N16	C5	H14	178.6°	179.9°
C12	C10	C11	H4	180.0°	180.0°
C12	C10	C11	N17	3.7°	0.0°
C12	C10	C11	C7	169.8°	180.0°
C9	N17	C11	C10	1.4°	0.0°
C9	N17	C11	C7	171.7°	180.0°
C10	C11	N17	C7	173.1°	180.0°
C10	C11	C7	C3	24.4°	0.0°
C10	C11	C7	C8	147.3°	180.0°
N17	C11	C7	C3	161.9°	180.0°
N17	C11	C7	C8	26.4°	0.0°
N17	C11	C10	H4	176.3°	180.0°
C11	C7	C3	C8	171.9°	180.0°
C11	C7	C3	C1	172.2°	180.0°
C11	C7	C8	O20	5.9°	0.0°
C11	C7	C8	C4	173.9°	179.8°
C11	C7	C3	H3	7.8°	0.0°
C7	C11	C10	H4	10.2°	0.0°
C7	C3	C1	H3	180.0°	180.0°
C3	C7	C8	O20	177.7°	180.0°
C3	C7	C8	C4	2.1°	0.3°
C7	C3	C1	C2	0.6°	0.0°
C7	C3	C1	H1	179.4°	179.7°
C8	C7	C3	C1	0.3°	0.0°
C7	C8	O20	C4	179.8°	179.8°
C7	C8	C4	C2	2.9°	0.5°
C8	C7	C3	H3	179.7°	180.0°
C7	C8	C4	H13	177.1°	180.0°
C7	C8	O20	H17	180.0°	90.0°
C3	C1	C2	H1	180.0°	179.7°
C3	C1	C2	C4	0.3°	0.2°
C3	C1	C2	H2	179.7°	179.7°
O20	C8	C4	C2	176.9°	179.7°
O20	C8	C4	H13	3.1°	0.2°
C8	C4	C2	C1	2.0°	0.5°
C8	C4	C2	H13	180.0°	179.5°
C8	C4	C2	H2	178.0°	179.5°
C4	C8	O20	H17	0.3°	89.7°
C1	C2	C4	H2	180.0°	180.0°
C2	C1	C3	H3	179.4°	180.0°
C1	C2	C4	H13	178.0°	180.0°
C4	C2	C1	H1	179.8°	179.9°
H1	C1	C2	H2	0.2°	0.0°
H1	C1	C3	H3	0.6°	0.3°
H2	C2	C4	H13	2.0°	0.0°
H5	C13	H6	H7	120.0°	120.0°
H5	C13	C15	H11	59.9°	60.0°
H5	C13	C15	H12	59.8°	179.9°
H6	C13	C15	H11	60.2°	180.0°
H6	C13	C15	H12	179.8°	60.0°
H7	C13	C15	H11	179.8°	60.1°
H7	C13	C15	H12	60.2°	59.9°
H8	C14	H9	H10	120.0°	120.0°
H14	C5	C6	H15	0.3°	0.4°

Release date:	2021-03-03
Definition date:	2020-12-11
Last modified:	2021-02-26
Release status:	REL
Processing site:	PDBE
Derived from:	7B7R